LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(6), and one O(8) atom. Ti(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form distorted TiO7 pentagonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O7 pentagonal bipyramid. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one P(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Li(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom.
LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(3), one O(6), and one O(8) atom. The Li(1)-O(11) bond length is 1.85 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(6) bond length is 2.50 Å. The Li(1)-O(8) bond length is 2.58 Å. Ti(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form distorted TiO7 pentagonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The Ti(1)-O(12) bond length is 2.20 Å. The Ti(1)-O(2) bond length is 2.11 Å. The Ti(1)-O(3) bond length is 2.20 Å. The Ti(1)-O(4) bond length is 2.13 Å. The Ti(1)-O(6) bond length is 2.36 Å. The Ti(1)-O(8) bond length is 2.19 Å. The Ti(1)-O(9) bond length is 1.98 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O7 pentagonal bipyramid. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The P(2)-O(1) bond length is 1.61 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The P(3)-O(10) bond length is 1.59 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(5) bond length is 1.59 Å. The P(3)-O(9) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The P(4)-O(10) bond length is 1.61 Å. The P(4)-O(11) bond length is 1.48 Å. The P(4)-O(7) bond length is 1.67 Å. The P(4)-O(8) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Ti(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one P(3) and one P(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Li(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom.