LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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 bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 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 in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.29 Å. The Li(1)-O(4) bond length is 1.97 Å. Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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 1.94 Å. The Cu(1)-O(4) bond length is 1.99 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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 1.57 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 bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom.