LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(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 Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom.
LiCuCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.41 Å. The Li(1)-O(3) bond length is 2.30 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(6) bond length is 2.51 Å. The Li(1)-O(7) bond length is 1.98 Å. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.07 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 2.00 Å. The Cu(1)-O(5) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.92 Å. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(7) bond length is 1.24 Å. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.57 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(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 Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom.