MgTiNbO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OMg2Ti2Nb trigonal bipyramids.
MgTiNbO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. The Mg(1)-O(1) bond length is 1.99 Å. Both Mg(1)-O(2) bond lengths are 2.02 Å. Both Mg(1)-O(4) bond lengths are 2.15 Å. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Ti(1)-O(1) bond length is 1.99 Å. The Ti(1)-O(3) bond length is 2.43 Å. Both Ti(1)-O(2) bond lengths are 2.14 Å. Both Ti(1)-O(4) bond lengths are 2.01 Å. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-40°. The Nb(1)-O(2) bond length is 2.17 Å. The Nb(1)-O(4) bond length is 2.47 Å. Both Nb(1)-O(1) bond lengths are 2.13 Å. Both Nb(1)-O(3) bond lengths are 2.02 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of edge and corner-sharing OMg2Ti2Nb trigonal bipyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OMg2Ti2Nb trigonal bipyramids.