Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. Li(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 distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. Cu(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. 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 Cu(1)O6 octahedra and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(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 Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(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 Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent 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 two equivalent Li(1) and one C(1) atom.
Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. Li(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 distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. The Li(1)-O(1) bond length is 2.31 Å. The Li(1)-O(2) bond length is 2.35 Å. The Li(1)-O(3) bond length is 2.10 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.43 Å. The Li(1)-O(6) bond length is 2.03 Å. Cu(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. The Cu(1)-O(1) bond length is 2.11 Å. The Cu(1)-O(2) bond length is 2.12 Å. The Cu(1)-O(4) bond length is 2.07 Å. The Cu(1)-O(5) bond length is 2.03 Å. Both Cu(1)-O(3) bond lengths are 1.95 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 1.31 Å. The C(1)-O(2) bond length is 1.30 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 Cu(1)O6 octahedra and corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 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 rectangular see-saw-like geometry to two equivalent Li(1), one Cu(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 Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(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 Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent 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 two equivalent Li(1) and one C(1) atom.