Materials Data on Cs2VS5O by Materials Project

Abstract

Cs2VS5O crystallizes in the monoclinic P2_1/c 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 two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+0.40- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.48–4.00 Å. The Cs–O bond length is 3.31 Å. V2+ is bonded in a distorted single-bond geometry to five S+0.40- and one O2- atom. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. The V–O bond length is 1.66 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to one Cs1+ and one V2+ atom. In the second S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fourth S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V2+ atom. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V2+ atom.