LiCu2PO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Cu(3), two equivalent Cu(2), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with four equivalent O(3)LiCu2P tetrahedra and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Cu3P tetrahedra and corners with four equivalent O(3)LiCu2P tetrahedra.
LiCu2PO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.03 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.27 Å. The Cu(1)-O(2) bond length is 2.36 Å. Both Cu(1)-O(4) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. The Cu(2)-O(1) bond length is 2.15 Å. The Cu(2)-O(3) bond length is 2.04 Å. The Cu(2)-O(4) bond length is 2.09 Å. The Cu(2)-O(5) bond length is 2.15 Å. In the third Cu site, Cu(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 trigonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. The Cu(3)-O(5) bond length is 2.26 Å. The Cu(3)-O(6) bond length is 2.11 Å. Both Cu(3)-O(3) bond lengths are 2.07 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. Both P(1)-O(3) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 trigonal pyramids. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. Both P(2)-O(4) bond lengths are 1.57 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Cu(3), two equivalent Cu(2), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with four equivalent O(3)LiCu2P tetrahedra and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Cu3P tetrahedra and corners with four equivalent O(3)LiCu2P tetrahedra.