MgTi3O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 pentagonal pyramids, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. In the third Ti site, Ti(3) 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 four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with two equivalent O(5)Mg2Ti3 trigonal bipyramids, corners with two equivalent O(2)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Ti(2) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(5)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Ti3 trigonal bipyramids, corners with two equivalent O(2)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms.
MgTi3O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Mg(1)O6 pentagonal pyramids, and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. The Mg(1)-O(2) bond length is 1.98 Å. The Mg(1)-O(6) bond length is 2.16 Å. There is one shorter (2.22 Å) and one longer (2.24 Å) Mg(1)-O(3) bond length. Both Mg(1)-O(5) bond lengths are 2.06 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Ti(1)-O(1) bond length is 1.93 Å. The Ti(1)-O(5) bond length is 2.16 Å. Both Ti(1)-O(2) bond lengths are 2.03 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Ti(1)-O(4) bond length. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. The Ti(2)-O(2) bond length is 2.07 Å. The Ti(2)-O(6) bond length is 1.94 Å. Both Ti(2)-O(3) bond lengths are 2.05 Å. Both Ti(2)-O(5) bond lengths are 2.14 Å. In the third Ti site, Ti(3) 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 four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-57°. The Ti(3)-O(3) bond length is 2.23 Å. The Ti(3)-O(4) bond length is 1.94 Å. Both Ti(3)-O(1) bond lengths are 2.01 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Ti(3)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with two equivalent O(5)Mg2Ti3 trigonal bipyramids, corners with two equivalent O(2)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Ti(2) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(5)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(3)Mg2Ti3 trigonal bipyramids, corners with two equivalent O(2)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti3 trigonal bipyramids, edges with two equivalent O(5)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)MgTi3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms.