Materials Data on CuP(HO)5 by Materials Project

Abstract

CuP(HO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuP(HO)5 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.