Materials Data on Ba2Sr5B4S13 by Materials Project

Abstract

Ba2Sr5B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.27 Å. There are three 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 3.10–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.37 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.39 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.86 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.85 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, four Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ba2+ and four Sr2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, four Sr2+, and one B3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Sr2+, and one B3+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, three Sr2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Ba2+, two Sr2+, and one B3+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Ba2+, three Sr2+, and one B3+ atom.