NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(15), one O(17), one O(20), one O(21), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(16), one O(19), one O(2), one O(21), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the eighth Ni site, Ni(8) is bonded to one O(12), one O(17), one O(22), one O(23), one O(24), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids, corners with two equivalent O(5)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ni(7) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(21)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(1)Ti3Ni trigonal pyramids, and  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(12)Ti2Ni2 trigonal pyramids, corners with two equivalent O(1)Ti3Ni trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(22)Ti2Ni2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom. In the eighth O site, O(8) is bonded to one Ti(1), one Ti(7), one Ni(1), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(2)Ti3Ni trigonal pyramids,  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the ninth O site, O(9) is bonded to one Ti(8), one Ni(1), one Ni(3), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTiNi3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(19)Ti2Ni2 trigonal pyramids, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom. In the twelfth O site, O(12) is bonded to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(19)Ti2Ni2 trigonal pyramids, corners with two equivalent O(5)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(17)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)TiNi3 trigonal pyramid, and edges with two equivalent O(22)Ti2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Ti(2), one Ti(8), one Ni(5), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(22)Ti2Ni2 trigonal pyramids, corners with two equivalent O(23)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(12)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(12)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(22)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(5), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, corners with two equivalent O(24)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(17)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)TiNi3 trigonal pyramids,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(12)Ti2Ni2 trigonal pyramids. In the twenty-third O site, O(23) is bonded to one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(17)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(4)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Ti(4), one Ti(6), one Ni(5), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(17)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid.
NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Ti(1)-O(1) bond length is 1.91 Å. The Ti(1)-O(13) bond length is 2.09 Å. The Ti(1)-O(16) bond length is 2.09 Å. The Ti(1)-O(2) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 1.84 Å. The Ti(1)-O(8) bond length is 2.13 Å. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. The Ti(2)-O(11) bond length is 1.91 Å. The Ti(2)-O(17) bond length is 1.84 Å. The Ti(2)-O(18) bond length is 2.07 Å. The Ti(2)-O(2) bond length is 1.96 Å. The Ti(2)-O(23) bond length is 2.02 Å. The Ti(2)-O(4) bond length is 2.16 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ti(3)-O(1) bond length is 2.04 Å. The Ti(3)-O(12) bond length is 1.85 Å. The Ti(3)-O(19) bond length is 2.10 Å. The Ti(3)-O(20) bond length is 1.87 Å. The Ti(3)-O(22) bond length is 1.96 Å. The Ti(3)-O(5) bond length is 2.15 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. The Ti(4)-O(10) bond length is 1.88 Å. The Ti(4)-O(14) bond length is 2.14 Å. The Ti(4)-O(15) bond length is 2.16 Å. The Ti(4)-O(21) bond length is 1.85 Å. The Ti(4)-O(24) bond length is 2.12 Å. The Ti(4)-O(6) bond length is 1.89 Å. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. The Ti(5)-O(1) bond length is 2.23 Å. The Ti(5)-O(10) bond length is 2.12 Å. The Ti(5)-O(11) bond length is 2.08 Å. The Ti(5)-O(15) bond length is 1.86 Å. The Ti(5)-O(19) bond length is 1.88 Å. The Ti(5)-O(4) bond length is 1.86 Å. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. The Ti(6)-O(13) bond length is 1.88 Å. The Ti(6)-O(20) bond length is 2.13 Å. The Ti(6)-O(24) bond length is 1.86 Å. The Ti(6)-O(3) bond length is 2.21 Å. The Ti(6)-O(5) bond length is 1.87 Å. The Ti(6)-O(6) bond length is 2.10 Å. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ti(7)-O(14) bond length is 1.85 Å. The Ti(7)-O(2) bond length is 2.26 Å. The Ti(7)-O(21) bond length is 2.19 Å. The Ti(7)-O(23) bond length is 1.95 Å. The Ti(7)-O(7) bond length is 1.95 Å. The Ti(7)-O(8) bond length is 1.87 Å. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. The Ti(8)-O(12) bond length is 2.14 Å. The Ti(8)-O(16) bond length is 1.87 Å. The Ti(8)-O(17) bond length is 2.19 Å. The Ti(8)-O(18) bond length is 1.89 Å. The Ti(8)-O(22) bond length is 1.99 Å. The Ti(8)-O(9) bond length is 1.93 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. The Ni(1)-O(13) bond length is 2.15 Å. The Ni(1)-O(16) bond length is 2.15 Å. The Ni(1)-O(3) bond length is 2.04 Å. The Ni(1)-O(7) bond length is 2.00 Å. The Ni(1)-O(8) bond length is 2.15 Å. The Ni(1)-O(9) bond length is 2.01 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. The Ni(2)-O(10) bond length is 2.08 Å. The Ni(2)-O(12) bond length is 2.06 Å. The Ni(2)-O(19) bond length is 2.14 Å. The Ni(2)-O(22) bond length is 2.18 Å. The Ni(2)-O(5) bond length is 2.15 Å. The Ni(2)-O(7) bond length is 2.00 Å. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ni(3)-O(11) bond length is 2.07 Å. The Ni(3)-O(18) bond length is 2.16 Å. The Ni(3)-O(23) bond length is 2.16 Å. The Ni(3)-O(4) bond length is 2.13 Å. The Ni(3)-O(6) bond length is 2.08 Å. The Ni(3)-O(9) bond length is 2.01 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. The Ni(4)-O(1) bond length is 2.17 Å. The Ni(4)-O(10) bond length is 2.10 Å. The Ni(4)-O(11) bond length is 2.13 Å. The Ni(4)-O(4) bond length is 2.05 Å. The Ni(4)-O(5) bond length is 2.07 Å. The Ni(4)-O(8) bond length is 2.04 Å. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(15), one O(17), one O(20), one O(21), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ni(5)-O(14) bond length is 2.11 Å. The Ni(5)-O(15) bond length is 2.11 Å. The Ni(5)-O(17) bond length is 2.04 Å. The Ni(5)-O(20) bond length is 2.05 Å. The Ni(5)-O(21) bond length is 2.05 Å. The Ni(5)-O(24) bond length is 2.14 Å. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. The Ni(6)-O(13) bond length is 2.08 Å. The Ni(6)-O(15) bond length is 2.03 Å. The Ni(6)-O(18) bond length is 2.07 Å. The Ni(6)-O(20) bond length is 2.13 Å. The Ni(6)-O(3) bond length is 2.10 Å. The Ni(6)-O(6) bond length is 2.12 Å. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(16), one O(19), one O(2), one O(21), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. The Ni(7)-O(14) bond length is 2.07 Å. The Ni(7)-O(16) bond length is 2.05 Å. The Ni(7)-O(19) bond length is 2.07 Å. The Ni(7)-O(2) bond length is 2.19 Å. The Ni(7)-O(21) bond length is 2.12 Å. The Ni(7)-O(7) bond length is 2.05 Å. In the eighth Ni site, Ni(8) is bonded to one O(12), one O(17), one O(22), one O(23), one O(24), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Ni(8)-O(12) bond length is 2.17 Å. The Ni(8)-O(17) bond length is 2.18 Å. The Ni(8)-O(22) bond length is 2.08 Å. The Ni(8)-O(23) bond length is 2.08 Å. The Ni(8)-O(24) bond length is 2.07 Å. The Ni(8)-O(9) bond length is 2.06 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids, corners with two equivalent O(5)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ni(7) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(21)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(1)Ti3Ni trigonal pyramids, and  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(12)Ti2Ni2 trigonal pyramids, corners with two equivalent O(1)Ti3Ni trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(22)Ti2Ni2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom. In the eighth O site, O(8) is bonded to one Ti(1), one Ti(7), one Ni(1), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(2)Ti3Ni trigonal pyramids,  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the ninth O site, O(9) is bonded to one Ti(8), one Ni(1), one Ni(3), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTiNi3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(19)Ti2Ni2 trigonal pyramids, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom. In the twelfth O site, O(12) is bonded to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(19)Ti2Ni2 trigonal pyramids, corners with two equivalent O(5)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(17)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)TiNi3 trigonal pyramid, and edges with two equivalent O(22)Ti2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Ti(2), one Ti(8), one Ni(5), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(22)Ti2Ni2 trigonal pyramids, corners with two equivalent O(23)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(12)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(24)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(12)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(22)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(5), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(17)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, corners with two equivalent O(24)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(17)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)TiNi3 trigonal pyramids,  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(5)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(12)Ti2Ni2 trigonal pyramids. In the twenty-third O site, O(23) is bonded to one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(21)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(24)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid, corners with two equivalent O(17)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(4)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni trigonal pyramid, and  an edgeedge with one O(9)TiNi3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Ti(4), one Ti(6), one Ni(5), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(22)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)TiNi3 trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(17)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid.