Li3Cu(PO4)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, 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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(8) 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(7) 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom.
Li3Cu(PO4)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, 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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-O(6) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(8) 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 1.96 Å. The Li(2)-O(8) bond length is 2.03 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(7) 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 P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(1) bond length is 2.07 Å. The Li(3)-O(3) bond length is 1.99 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(7) bond length is 2.07 Å. Cu(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 1.97 Å. The Cu(1)-O(7) bond length is 1.91 Å. The Cu(1)-O(8) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.58 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom.