Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(4), and two equivalent Cl(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(4), two equivalent O(2), and two equivalent Cl(1) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Cu(1), and one P(1) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the fourth O site, O(1) is bonded to one Na(2), two equivalent Na(1), and two equivalent Cu(1) atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms.
Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(4), and two equivalent Cl(1) atoms. The Na(1)-H(1) bond length is 2.50 Å. The Na(1)-O(1) bond length is 2.46 Å. The Na(1)-O(2) bond length is 2.41 Å. The Na(1)-O(3) bond length is 2.65 Å. The Na(1)-O(4) bond length is 2.46 Å. There is one shorter (2.77 Å) and one longer (2.79 Å) Na(1)-Cl(1) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(4), two equivalent O(2), and two equivalent Cl(1) atoms. The Na(2)-H(1) bond length is 2.52 Å. The Na(2)-O(1) bond length is 2.31 Å. The Na(2)-O(4) bond length is 2.39 Å. Both Na(2)-O(2) bond lengths are 2.29 Å. There is one shorter (2.97 Å) and one longer (3.01 Å) Na(2)-Cl(1) bond length. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(2) bond lengths are 2.12 Å. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. The P(1)-O(3) bond length is 1.66 Å. The P(1)-O(4) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.54 Å. H(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Cu(1), and one P(1) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the fourth O site, O(1) is bonded to one Na(2), two equivalent Na(1), and two equivalent Cu(1) atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms.