Materials Data on Cs2V2H2O7 by Materials Project

Abstract

Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.50 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.