MgTi3Zn2O8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Zn site, Zn(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), two equivalent Ti(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(1) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids.
MgTi3Zn2O8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Mg(1)-O(2) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.09 Å. Both Mg(1)-O(1) bond lengths are 2.09 Å. Both Mg(1)-O(6) bond lengths are 2.09 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The Ti(1)-O(1) bond length is 2.02 Å. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 2.07 Å. The Ti(1)-O(4) bond length is 2.07 Å. The Ti(1)-O(5) bond length is 2.02 Å. The Ti(1)-O(6) bond length is 2.02 Å. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Ti(2)-O(3) bond length is 2.07 Å. The Ti(2)-O(4) bond length is 2.07 Å. Both Ti(2)-O(1) bond lengths are 2.02 Å. Both Ti(2)-O(6) bond lengths are 2.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Zn(1)-O(4) bond length is 2.01 Å. The Zn(1)-O(5) bond length is 1.99 Å. Both Zn(1)-O(6) bond lengths are 1.99 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Zn(2)-O(2) bond length is 1.99 Å. The Zn(2)-O(3) bond length is 2.01 Å. Both Zn(2)-O(1) bond lengths are 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), two equivalent Ti(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(1) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids.