Li2TiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.
Li2TiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.36 Å. The Li(1)-O(3) bond length is 2.39 Å. The Li(1)-O(4) bond length is 2.26 Å. The Li(1)-O(6) bond length is 2.01 Å. Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Ti(1)-O(1) bond length is 2.13 Å. The Ti(1)-O(2) bond length is 2.09 Å. The Ti(1)-O(4) bond length is 2.10 Å. The Ti(1)-O(5) bond length is 2.11 Å. Both Ti(1)-O(3) bond lengths are 1.96 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(6) bond length is 1.26 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. Both P(1)-O(3) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.