Materials Data on Cs2VHO4 by Materials Project

Abstract

Cs2VHO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.15 Å. There are a spread of Cs–O bond distances ranging from 2.86–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.94 Å) and one longer (3.12 Å) Cs–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.80 Å) V–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.