MgTi3NiZnO9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second Mg site, Mg(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the third Ti site, Ti(3) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(6)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth Ti site, Ti(4) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Ti site, Ti(5) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Ti site, Ti(6) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form distorted ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, edges with three equivalent Zn(2)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form distorted ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(5), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTi2Zn2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(3), one Ti(6), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids. In the third O site, O(3) is bonded to one Mg(2), one Ti(1), one Ti(4), and one Ni(2) atom to form distorted OMgTi2Ni trigonal pyramids that share corners with four equivalent O(3)MgTi2Ni trigonal pyramids, corners with four equivalent O(6)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(6)Ti2Zn2 trigonal pyramid, and edges with two equivalent O(3)MgTi2Ni trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(2), one Ti(5), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(2), one Ti(3), one Ti(6), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(4), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 trigonal pyramids that share corners with four equivalent O(3)MgTi2Ni trigonal pyramids, corners with four equivalent O(1)Ti2Zn2 trigonal pyramids, corners with four equivalent O(6)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(3)MgTi2Ni trigonal pyramid,  an edgeedge with one O(1)Ti2Zn2 trigonal pyramid, and edges with two equivalent O(6)Ti2Zn2 trigonal pyramids.
MgTi3NiZnO9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. All Mg(1)-O(2) bond lengths are 2.17 Å. All Mg(1)-O(4) bond lengths are 2.07 Å. In the second Mg site, Mg(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. All Mg(2)-O(3) bond lengths are 2.17 Å. All Mg(2)-O(5) bond lengths are 2.07 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. All Ti(1)-O(3) bond lengths are 2.12 Å. All Ti(1)-O(6) bond lengths are 1.88 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Ti(2)-O(1) bond lengths are 2.11 Å. All Ti(2)-O(4) bond lengths are 1.88 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(6)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Ti(3)-O(2) bond lengths are 2.13 Å. All Ti(3)-O(5) bond lengths are 1.88 Å. In the fourth Ti site, Ti(4) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. All Ti(4)-O(3) bond lengths are 1.88 Å. All Ti(4)-O(6) bond lengths are 2.13 Å. In the fifth Ti site, Ti(5) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Ti(5)-O(1) bond lengths are 1.88 Å. All Ti(5)-O(4) bond lengths are 2.13 Å. In the sixth Ti site, Ti(6) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. All Ti(6)-O(2) bond lengths are 1.88 Å. All Ti(6)-O(5) bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Ni(1)-O(2) bond lengths are 2.08 Å. All Ni(1)-O(4) bond lengths are 2.14 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Ni(2)-O(3) bond lengths are 2.08 Å. All Ni(2)-O(5) bond lengths are 2.14 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form distorted ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, edges with three equivalent Zn(2)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. All Zn(1)-O(1) bond lengths are 2.25 Å. All Zn(1)-O(6) bond lengths are 2.04 Å. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form distorted ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. All Zn(2)-O(1) bond lengths are 2.05 Å. All Zn(2)-O(6) bond lengths are 2.23 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(5), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTi2Zn2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(3), one Ti(6), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni trigonal pyramids. In the third O site, O(3) is bonded to one Mg(2), one Ti(1), one Ti(4), and one Ni(2) atom to form distorted OMgTi2Ni trigonal pyramids that share corners with four equivalent O(3)MgTi2Ni trigonal pyramids, corners with four equivalent O(6)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(6)Ti2Zn2 trigonal pyramid, and edges with two equivalent O(3)MgTi2Ni trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(2), one Ti(5), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(2), one Ti(3), one Ti(6), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(4), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 trigonal pyramids that share corners with four equivalent O(3)MgTi2Ni trigonal pyramids, corners with four equivalent O(1)Ti2Zn2 trigonal pyramids, corners with four equivalent O(6)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(3)MgTi2Ni trigonal pyramid,  an edgeedge with one O(1)Ti2Zn2 trigonal pyramid, and edges with two equivalent O(6)Ti2Zn2 trigonal pyramids.