Materials Data on VCdPHO6 by Materials Project

Abstract

VCdPHO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CdHO5 square pyramid, corners with two equivalent PO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share corners with four equivalent PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent CdHO5 square pyramids. The Cd–H bond length is 2.45 Å. There are a spread of Cd–O bond distances ranging from 2.26–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdHO5 square pyramids and corners with two equivalent VO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.