Materials Data on Sr3(BS3)2 by Materials Project

Abstract

Sr3(BS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.22 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.82–1.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one B3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one B3+ atom.