Materials Data on Ba7B4S13 by Materials Project

Abstract

Ba7B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first 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 3.27–3.44 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 3.13–3.44 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.34 Å. In the fourth 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 3.15–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.50 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 five Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.