Materials Data on VP2(HO)6 by Materials Project

Abstract

VP2(HO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.97 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two equivalent H atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.