Materials Data on CsV2S2O by Materials Project

Abstract

CsV2S2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.63 Å. V+2.50+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing VS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–S bond lengths are 2.61 Å. Both V–O bond lengths are 2.05 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent V+2.50+ atoms. O2- is bonded in a square co-planar geometry to four equivalent V+2.50+ atoms.