LiTi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-52°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) 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 P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to 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(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent P(3) atoms.
LiTi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. The Li(1)-O(10) bond length is 2.59 Å. The Li(1)-O(11) bond length is 2.33 Å. The Li(1)-O(6) bond length is 2.34 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. The Ti(1)-O(10) bond length is 2.13 Å. The Ti(1)-O(2) bond length is 1.92 Å. The Ti(1)-O(3) bond length is 2.05 Å. The Ti(1)-O(4) bond length is 2.10 Å. The Ti(1)-O(6) bond length is 2.05 Å. The Ti(1)-O(9) bond length is 2.18 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The Ti(2)-O(1) bond length is 1.92 Å. The Ti(2)-O(11) bond length is 2.05 Å. The Ti(2)-O(4) bond length is 2.18 Å. The Ti(2)-O(5) bond length is 2.10 Å. The Ti(2)-O(7) bond length is 2.07 Å. The Ti(2)-O(9) bond length is 2.09 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-54°. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.61 Å. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-52°. Both P(2)-O(1) bond lengths are 1.55 Å. Both P(2)-O(6) bond lengths are 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) 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 P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.61 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. Both P(4)-O(11) bond lengths are 1.55 Å. Both P(4)-O(2) bond lengths are 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to 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(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent P(3) atoms.