Materials Data on CsV2O5 by Materials Project
CsV2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three equivalent VO4 tetrahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with six equivalent CsO6 pentagonal pyramids. There are a spread of Cs–O bond distances ranging from 3.14–3.34 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent CsO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.03 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CsO6 pentagonal pyramids and corners with four equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms.