LiCuPO4 crystallizes in the orthorhombic Pna2_1 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 and corners with four equivalent P(1)O4 tetrahedra. 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 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 and corners with four equivalent Cu(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), 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 Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom.
LiCuPO4 crystallizes in the orthorhombic Pna2_1 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 and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.06 Å. 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 and corners with four equivalent P(1)O4 tetrahedra. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.99 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 1.99 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 and corners with four equivalent Cu(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), 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 Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom.