Materials Data on Ba3Sn2S7 by Materials Project

Abstract

Ba3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 3.14–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.42 Å. In the third 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 3.23–3.72 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Sn4+ atom.