LiTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. 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, corners with three equivalent Li(1)O5 square pyramids,  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 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 51°. 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 Li(1)O5 square pyramids, 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 28°. 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,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-53°. 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, corners with three equivalent Li(1)O5 square pyramids,  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 49°. 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 3-coordinate geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a bent 150 degrees 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 Li(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 distorted 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 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom.
LiTi3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. The Li(1)-O(9) bond length is 1.95 Å. Both Li(1)-O(4) bond lengths are 2.47 Å. Both Li(1)-O(8) bond lengths are 2.29 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, corners with three equivalent Li(1)O5 square pyramids,  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 2.24 Å. The Ti(1)-O(5) bond length is 1.94 Å. The Ti(1)-O(6) bond length is 1.84 Å. The Ti(1)-O(9) bond length is 2.06 Å. Both Ti(1)-O(8) bond lengths are 1.99 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 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 51°. 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 1.84 Å. Both Ti(2)-O(2) bond lengths are 1.97 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 Li(1)O5 square pyramids, 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 2.16 Å. Both Ti(3)-O(4) bond lengths are 2.04 Å. Both Ti(3)-O(6) bond lengths are 2.09 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 28°. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.58 Å. Both P(1)-O(2) bond lengths are 1.53 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,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-53°. The P(2)-O(10) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.54 Å. Both P(2)-O(8) bond lengths are 1.54 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, corners with three equivalent Li(1)O5 square pyramids,  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 49°. 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 1.54 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 3-coordinate geometry to one Ti(1), one Ti(2), and one P(3) atom. In the third O site, O(2) is bonded in a bent 150 degrees 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 Li(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 distorted 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 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom.