LiCuPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-74°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom.
LiCuPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (1.95 Å) and two longer (2.00 Å) Li(1)-O(1) bond lengths. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 2.40 Å. There are two shorter (1.90 Å) and two longer (2.34 Å) Cu(1)-O(2) bond lengths. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-74°. Both P(1)-O(1) bond lengths are 1.56 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom.