MgTi2(PO4)2 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(3)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-90°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 90°. In the third Ti site, Ti(3) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-62°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O4 trigonal pyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-80°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one P(1) atom.
MgTi2(PO4)2 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and two equivalent O(8) atoms. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(2) bond length is 2.17 Å. The Mg(1)-O(4) bond length is 2.31 Å. The Mg(1)-O(6) bond length is 2.15 Å. There is one shorter (2.05 Å) and one longer (2.47 Å) Mg(1)-O(8) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(3)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-90°. The Ti(1)-O(2) bond length is 2.16 Å. The Ti(1)-O(4) bond length is 2.15 Å. The Ti(1)-O(6) bond length is 2.19 Å. The Ti(1)-O(7) bond length is 2.20 Å. There is one shorter (2.37 Å) and one longer (2.54 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 90°. Both Ti(2)-O(1) bond lengths are 2.24 Å. Both Ti(2)-O(3) bond lengths are 2.40 Å. Both Ti(2)-O(4) bond lengths are 2.13 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. Both Ti(3)-O(5) bond lengths are 2.02 Å. Both Ti(3)-O(7) bond lengths are 2.02 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-62°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O4 trigonal pyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-80°. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one P(1) atom.