LiCuPH2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted L-shaped geometry to one O(4) and one O(5) atom. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. 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 two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(4) and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one H(2) atom.
LiCuPH2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted L-shaped geometry to one O(4) and one O(5) atom. The Li(1)-O(4) bond length is 2.08 Å. The Li(1)-O(5) bond length is 1.96 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Cu(1)-O(1) bond length. 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 1.60 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 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(4) and one O(5) atom. The H(1)-O(4) bond length is 1.67 Å. The H(1)-O(5) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one H(1), and one H(2) atom.