MgTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Mg(1) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with three equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and  a cornercorner with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-52°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(3) atom.
MgTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Mg(1) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(4), and two equivalent O(8) atoms. The Mg(1)-O(9) bond length is 2.05 Å. Both Mg(1)-O(4) bond lengths are 2.47 Å. Both Mg(1)-O(8) bond lengths are 2.19 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Ti(1)-O(1) bond length is 2.13 Å. The Ti(1)-O(5) bond length is 1.98 Å. The Ti(1)-O(6) bond length is 1.85 Å. The Ti(1)-O(9) bond length is 2.26 Å. Both Ti(1)-O(8) bond lengths are 2.05 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The Ti(2)-O(1) bond length is 2.01 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(7) bond length is 1.85 Å. Both Ti(2)-O(2) bond lengths are 2.03 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Ti(3)-O(10) bond lengths are 2.18 Å. Both Ti(3)-O(4) bond lengths are 2.13 Å. Both Ti(3)-O(6) bond lengths are 2.07 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra and corners with three equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.57 Å. Both P(1)-O(2) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and  a cornercorner with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-52°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.53 Å. Both P(2)-O(8) bond lengths are 1.56 Å. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The P(3)-O(1) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.56 Å. Both P(3)-O(4) bond lengths are 1.55 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Ti(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(3) atom.