Materials Data on Na3CuPHClO5 by Materials Project

Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) Na–Cl bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.12 Å) Cu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.66 Å) P–O bond length. H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and two equivalent Cu2+ atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.