LiCu2PO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra.
LiCu2PO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 1.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.10 Å. The Cu(1)-O(2) bond length is 2.11 Å. The Cu(1)-O(3) bond length is 2.09 Å. The Cu(1)-O(4) bond length is 2.18 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Cu(2)-O(1) bond length is 2.04 Å. The Cu(2)-O(2) bond length is 2.22 Å. The Cu(2)-O(3) bond length is 2.35 Å. The Cu(2)-O(4) bond length is 2.03 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra.