LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(4) atom. Ti(1) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Li(1) and one P(4) atom.
LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(4) atom. The Li(1)-O(12) bond length is 1.86 Å. The Li(1)-O(4) bond length is 1.89 Å. Ti(1) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ti(1)-O(10) bond length is 2.03 Å. The Ti(1)-O(11) bond length is 2.04 Å. The Ti(1)-O(6) bond length is 2.02 Å. The Ti(1)-O(7) bond length is 2.05 Å. The Ti(1)-O(8) bond length is 2.11 Å. The Ti(1)-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(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. The P(1)-O(2) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.50 Å. The P(1)-O(8) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-56°. The P(2)-O(3) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.61 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(3)-O(1) bond length is 1.60 Å. The P(3)-O(11) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.63 Å. The P(3)-O(4) bond length is 1.48 Å. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(4)-O(1) bond length is 1.60 Å. The P(4)-O(10) bond length is 1.51 Å. The P(4)-O(12) bond length is 1.49 Å. The P(4)-O(3) bond length is 1.63 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Li(1) and one P(4) atom.