MgTi2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(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 MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-61°. In the second Ti site, Ti(2) 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-60°. There are two inequivalent Ni sites. In the first Ni site, Ni(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 distorted NiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-60°. In the second Ni site, Ni(2) 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 distorted NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-61°. 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), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom.
MgTi2(NiO3)2 crystallizes in the triclinic P1 space group. Mg(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 MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(2) bond length is 2.04 Å. The Mg(1)-O(3) bond length is 2.05 Å. The Mg(1)-O(4) bond length is 2.08 Å. The Mg(1)-O(5) bond length is 2.04 Å. The Mg(1)-O(6) bond length is 2.05 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-61°. The Ti(1)-O(1) bond length is 2.14 Å. The Ti(1)-O(2) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.92 Å. The Ti(1)-O(4) bond length is 2.06 Å. The Ti(1)-O(5) bond length is 2.09 Å. The Ti(1)-O(6) bond length is 2.35 Å. In the second Ti site, Ti(2) 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-60°. The Ti(2)-O(1) bond length is 2.05 Å. The Ti(2)-O(2) bond length is 2.10 Å. The Ti(2)-O(3) bond length is 2.33 Å. The Ti(2)-O(4) bond length is 2.13 Å. The Ti(2)-O(5) bond length is 2.00 Å. The Ti(2)-O(6) bond length is 1.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(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 distorted NiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-60°. The Ni(1)-O(1) bond length is 2.04 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(3) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.23 Å. The Ni(1)-O(5) bond length is 2.19 Å. The Ni(1)-O(6) bond length is 2.36 Å. In the second Ni site, Ni(2) 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 distorted NiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-61°. The Ni(2)-O(1) bond length is 2.23 Å. The Ni(2)-O(2) bond length is 2.19 Å. The Ni(2)-O(3) bond length is 2.40 Å. The Ni(2)-O(4) bond length is 2.05 Å. The Ni(2)-O(5) bond length is 2.04 Å. The Ni(2)-O(6) bond length is 2.06 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), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Ni(1), and one Ni(2) atom.