Materials Data on Ba2SnS4 by Materials Project

Abstract

SnBa2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.84 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 3.13–3.74 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sn trigonal bipyramids.