LiCu2PO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form 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), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Cu(1), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra.
LiCu2PO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.00 Å. Both Li(1)-O(3) bond lengths are 1.99 Å. Cu(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form 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(1)-O(1) bond length is 2.16 Å. The Cu(1)-O(2) bond length is 2.18 Å. There is one shorter (2.05 Å) and one longer (2.11 Å) Cu(1)-O(3) bond length. 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 four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 Å. Both P(1)-O(3) bond lengths are 1.57 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Cu(1), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra.