NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ni(5)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(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with three equivalent Ni(10)O6 octahedra, corners with three equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  a faceface with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the sixth Ti site, Ti(6) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, corners with three equivalent Ti(9)O6 octahedra, corners with three equivalent Ni(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and  a faceface with one Ni(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the seventh Ti site, Ti(7) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(10)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the eighth Ti site, Ti(8) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(9)O6 octahedra, corners with two equivalent Ni(10)O6 octahedra, corners with three equivalent Ni(7)O6 octahedra, corners with three equivalent Ni(9)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the ninth Ti site, Ti(9) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form TiO6 octahedra that share  a cornercorner with one Ti(8)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the tenth Ti site, Ti(10) is bonded in a 6-coordinate geometry to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom. There are ten inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(9)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-67°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(9)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the third Ni site, Ni(3) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the seventh Ni site, Ni(7) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form NiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, edges with two equivalent Ni(10)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the eighth Ni site, Ni(8) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form NiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the ninth Ni site, Ni(9) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(10)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. In the tenth Ni site, Ni(10) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form NiO6 octahedra that share  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(9)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Ti(3), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(7)TiNi3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), one Ti(3), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)TiNi3 trigonal pyramid, corners with three equivalent O(7)TiNi3 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)TiNi3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(3), one Ni(3), and one Ni(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(10), one Ni(1), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(5), one Ni(3), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(3), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(2)Ti2Ni2 trigonal pyramids, and edges with two equivalent O(1)TiNi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(6) atom. In the ninth O site, O(9) is bonded to one Ti(1), one Ti(3), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti2Ni2 trigonal pyramid, corners with two equivalent O(13)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, corners with two equivalent O(7)TiNi3 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)TiNi3 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(5), and one Ni(6) atom. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)TiNi3 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with three equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(9)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(13)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(7), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(1), one Ti(5), one Ni(3), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. 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(8) atom. In the fifteenth O site, O(15) is bonded to one Ti(2), one Ti(5), one Ni(5), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(7), one Ni(7), and one Ni(8) atom. In the seventeenth O site, O(17) is bonded to one Ti(2), one Ti(5), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Ti(4), one Ti(8), one Ni(10), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(29)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids, corners with three equivalent O(23)Ti2Ni2 trigonal pyramids, and edges with two equivalent O(25)Ti2Ni2 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(2), one Ti(7), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(7) atom. In the twenty-first O site, O(21) is bonded to one Ti(4), one Ti(7), one Ni(7), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(9) atom. In the twenty-third O site, O(23) is bonded to one Ti(4), one Ti(7), one Ni(10), and one Ni(7) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(6), one Ti(9), and one Ni(9) atom. In the twenty-fifth O site, O(25) is bonded to one Ti(4), one Ti(8), one Ni(10), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(29)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(18)Ti2Ni2 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(9) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(2) atom. In the twenty-ninth O site, O(29) is bonded to one Ti(6), one Ti(8), one Ti(9), and one Ni(9) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(18)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(25)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(30)Ti3Ni trigonal pyramid, and  an edgeedge with one O(30)Ti3Ni trigonal pyramid. In the thirtieth O site, O(30) is bonded to one Ti(10), one Ti(6), one Ti(9), and one Ni(9) atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids.
NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. The Ti(1)-O(11) bond length is 2.09 Å. The Ti(1)-O(13) bond length is 2.14 Å. The Ti(1)-O(2) bond length is 1.86 Å. The Ti(1)-O(4) bond length is 2.12 Å. The Ti(1)-O(6) bond length is 1.90 Å. The Ti(1)-O(9) bond length is 1.86 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(15), one O(17), one O(19), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. The Ti(2)-O(10) bond length is 2.09 Å. The Ti(2)-O(12) bond length is 1.90 Å. The Ti(2)-O(15) bond length is 1.86 Å. The Ti(2)-O(17) bond length is 2.12 Å. The Ti(2)-O(19) bond length is 2.17 Å. The Ti(2)-O(8) bond length is 1.85 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. The Ti(3)-O(1) bond length is 1.98 Å. The Ti(3)-O(11) bond length is 1.94 Å. The Ti(3)-O(2) bond length is 2.14 Å. The Ti(3)-O(4) bond length is 1.88 Å. The Ti(3)-O(7) bond length is 1.86 Å. The Ti(3)-O(9) bond length is 2.19 Å. In the fourth Ti site, Ti(4) is bonded to one O(14), one O(16), one O(18), one O(21), one O(23), and one O(25) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra, corners with three equivalent Ni(10)O6 octahedra, corners with three equivalent Ni(8)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  a faceface with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ti(4)-O(14) bond length is 1.85 Å. The Ti(4)-O(16) bond length is 2.09 Å. The Ti(4)-O(18) bond length is 1.91 Å. The Ti(4)-O(21) bond length is 1.86 Å. The Ti(4)-O(23) bond length is 2.12 Å. The Ti(4)-O(25) bond length is 2.18 Å. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ti(5)-O(10) bond length is 1.88 Å. The Ti(5)-O(13) bond length is 1.85 Å. The Ti(5)-O(15) bond length is 2.15 Å. The Ti(5)-O(17) bond length is 1.90 Å. The Ti(5)-O(6) bond length is 2.07 Å. The Ti(5)-O(8) bond length is 2.13 Å. In the sixth Ti site, Ti(6) is bonded to one O(20), one O(22), one O(24), one O(27), one O(29), and one O(30) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(9)O6 octahedra, corners with three equivalent Ti(9)O6 octahedra, corners with three equivalent Ni(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and  a faceface with one Ni(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Ti(6)-O(20) bond length is 1.85 Å. The Ti(6)-O(22) bond length is 2.10 Å. The Ti(6)-O(24) bond length is 1.87 Å. The Ti(6)-O(27) bond length is 1.85 Å. The Ti(6)-O(29) bond length is 2.19 Å. The Ti(6)-O(30) bond length is 2.21 Å. In the seventh Ti site, Ti(7) is bonded to one O(12), one O(14), one O(16), one O(19), one O(21), and one O(23) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(10)O6 octahedra, corners with two equivalent Ni(8)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ti(7)-O(12) bond length is 2.07 Å. The Ti(7)-O(14) bond length is 2.13 Å. The Ti(7)-O(16) bond length is 1.88 Å. The Ti(7)-O(19) bond length is 1.84 Å. The Ti(7)-O(21) bond length is 2.16 Å. The Ti(7)-O(23) bond length is 1.90 Å. In the eighth Ti site, Ti(8) is bonded to one O(18), one O(20), one O(22), one O(25), one O(27), and one O(29) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(9)O6 octahedra, corners with two equivalent Ni(10)O6 octahedra, corners with three equivalent Ni(7)O6 octahedra, corners with three equivalent Ni(9)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ni(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ti(8)-O(18) bond length is 2.06 Å. The Ti(8)-O(20) bond length is 2.12 Å. The Ti(8)-O(22) bond length is 1.88 Å. The Ti(8)-O(25) bond length is 1.84 Å. The Ti(8)-O(27) bond length is 2.14 Å. The Ti(8)-O(29) bond length is 1.94 Å. In the ninth Ti site, Ti(9) is bonded to one O(24), one O(26), one O(28), one O(29), one O(3), and one O(30) atom to form TiO6 octahedra that share  a cornercorner with one Ti(8)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. The Ti(9)-O(24) bond length is 2.15 Å. The Ti(9)-O(26) bond length is 1.94 Å. The Ti(9)-O(28) bond length is 1.87 Å. The Ti(9)-O(29) bond length is 2.08 Å. The Ti(9)-O(3) bond length is 1.91 Å. The Ti(9)-O(30) bond length is 2.03 Å. In the tenth Ti site, Ti(10) is bonded in a 6-coordinate geometry to one O(24), one O(26), one O(28), one O(3), one O(30), and one O(5) atom. The Ti(10)-O(24) bond length is 2.26 Å. The Ti(10)-O(26) bond length is 2.07 Å. The Ti(10)-O(28) bond length is 1.94 Å. The Ti(10)-O(3) bond length is 2.04 Å. The Ti(10)-O(30) bond length is 1.95 Å. The Ti(10)-O(5) bond length is 1.77 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(26), one O(28), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(9)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(9)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-67°. The Ni(1)-O(1) bond length is 1.98 Å. The Ni(1)-O(26) bond length is 2.08 Å. The Ni(1)-O(28) bond length is 2.25 Å. The Ni(1)-O(3) bond length is 2.04 Å. The Ni(1)-O(5) bond length is 2.15 Å. The Ni(1)-O(7) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(28), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(9)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-67°. The Ni(2)-O(1) bond length is 1.98 Å. The Ni(2)-O(2) bond length is 2.01 Å. The Ni(2)-O(28) bond length is 2.24 Å. The Ni(2)-O(3) bond length is 2.15 Å. The Ni(2)-O(5) bond length is 2.15 Å. The Ni(2)-O(7) bond length is 2.09 Å. In the third Ni site, Ni(3) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. The Ni(3)-O(11) bond length is 2.12 Å. The Ni(3)-O(13) bond length is 2.14 Å. The Ni(3)-O(4) bond length is 2.09 Å. The Ni(3)-O(6) bond length is 2.08 Å. The Ni(3)-O(8) bond length is 2.07 Å. The Ni(3)-O(9) bond length is 2.04 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. The Ni(4)-O(1) bond length is 2.07 Å. The Ni(4)-O(2) bond length is 2.09 Å. The Ni(4)-O(4) bond length is 2.07 Å. The Ni(4)-O(5) bond length is 2.08 Å. The Ni(4)-O(7) bond length is 2.03 Å. The Ni(4)-O(9) bond length is 2.10 Å. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(19) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ni(5)-O(10) bond length is 2.10 Å. The Ni(5)-O(12) bond length is 2.08 Å. The Ni(5)-O(14) bond length is 2.08 Å. The Ni(5)-O(15) bond length is 2.04 Å. The Ni(5)-O(17) bond length is 2.12 Å. The Ni(5)-O(19) bond length is 2.14 Å. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. The Ni(6)-O(10) bond length is 2.09 Å. The Ni(6)-O(11) bond length is 2.04 Å. The Ni(6)-O(13) bond length is 2.04 Å. The Ni(6)-O(15) bond length is 2.17 Å. The Ni(6)-O(6) bond length is 2.12 Å. The Ni(6)-O(8) bond length is 2.12 Å. In the seventh Ni site, Ni(7) is bonded to one O(16), one O(18), one O(20), one O(21), one O(23), and one O(25) atom to form NiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(7)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, edges with two equivalent Ni(10)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ni(7)-O(16) bond length is 2.11 Å. The Ni(7)-O(18) bond length is 2.08 Å. The Ni(7)-O(20) bond length is 2.10 Å. The Ni(7)-O(21) bond length is 2.05 Å. The Ni(7)-O(23) bond length is 2.12 Å. The Ni(7)-O(25) bond length is 2.13 Å. In the eighth Ni site, Ni(8) is bonded to one O(12), one O(14), one O(16), one O(17), one O(19), and one O(21) atom to form NiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ni(8)-O(12) bond length is 2.12 Å. The Ni(8)-O(14) bond length is 2.12 Å. The Ni(8)-O(16) bond length is 2.09 Å. The Ni(8)-O(17) bond length is 2.05 Å. The Ni(8)-O(19) bond length is 2.04 Å. The Ni(8)-O(21) bond length is 2.16 Å. In the ninth Ni site, Ni(9) is bonded to one O(22), one O(24), one O(26), one O(27), one O(29), and one O(30) atom to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(10)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. The Ni(9)-O(22) bond length is 2.13 Å. The Ni(9)-O(24) bond length is 2.04 Å. The Ni(9)-O(26) bond length is 2.02 Å. The Ni(9)-O(27) bond length is 2.04 Å. The Ni(9)-O(29) bond length is 2.15 Å. The Ni(9)-O(30) bond length is 2.15 Å. In the tenth Ni site, Ni(10) is bonded to one O(18), one O(20), one O(22), one O(23), one O(25), and one O(27) atom to form NiO6 octahedra that share  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(9)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and  a faceface with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. The Ni(10)-O(18) bond length is 2.12 Å. The Ni(10)-O(20) bond length is 2.14 Å. The Ni(10)-O(22) bond length is 2.07 Å. The Ni(10)-O(23) bond length is 2.05 Å. The Ni(10)-O(25) bond length is 2.05 Å. The Ni(10)-O(27) bond length is 2.16 Å. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Ti(3), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(7)TiNi3 trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), one Ti(3), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)TiNi3 trigonal pyramid, corners with three equivalent O(7)TiNi3 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(9)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)TiNi3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(3), one Ni(3), and one Ni(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(10), one Ni(1), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(5), one Ni(3), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(3), one Ni(1), one Ni(2), and one Ni(4) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(2)Ti2Ni2 trigonal pyramids, and edges with two equivalent O(1)TiNi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(6) atom. In the ninth O site, O(9) is bonded to one Ti(1), one Ti(3), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti2Ni2 trigonal pyramid, corners with two equivalent O(13)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, corners with two equivalent O(7)TiNi3 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)TiNi3 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(5), one Ni(5), and one Ni(6) atom. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)TiNi3 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with three equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(9)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(13)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti2Ni2 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(7), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(1), one Ti(5), one Ni(3), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. 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(8) atom. In the fifteenth O site, O(15) is bonded to one Ti(2), one Ti(5), one Ni(5), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(7), one Ni(7), and one Ni(8) atom. In the seventeenth O site, O(17) is bonded to one Ti(2), one Ti(5), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eighteenth O site, O(18) is bonded to one Ti(4), one Ti(8), one Ni(10), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(29)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids, corners with three equivalent O(23)Ti2Ni2 trigonal pyramids, and edges with two equivalent O(25)Ti2Ni2 trigonal pyramids. In the nineteenth O site, O(19) is bonded to one Ti(2), one Ti(7), one Ni(5), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(7) atom. In the twenty-first O site, O(21) is bonded to one Ti(4), one Ti(7), one Ni(7), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(9) atom. In the twenty-third O site, O(23) is bonded to one Ti(4), one Ti(7), one Ni(10), and one Ni(7) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(6), one Ti(9), and one Ni(9) atom. In the twenty-fifth O site, O(25) is bonded to one Ti(4), one Ti(8), one Ni(10), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(29)Ti3Ni trigonal pyramid, corners with two equivalent O(21)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(18)Ti2Ni2 trigonal pyramids. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ti(8), one Ni(10), and one Ni(9) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(9), one Ni(1), and one Ni(2) atom. In the twenty-ninth O site, O(29) is bonded to one Ti(6), one Ti(8), one Ti(9), and one Ni(9) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(18)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(25)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(30)Ti3Ni trigonal pyramid, and  an edgeedge with one O(30)Ti3Ni trigonal pyramid. In the thirtieth O site, O(30) is bonded to one Ti(10), one Ti(6), one Ti(9), and one Ni(9) atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids.