Materials Data on Sn5Sb2S9 by Materials Project

Abstract

Sn5Sb2S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.98 Å. In the third Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.04 Å. Sb is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn+3.60+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the fourth S2- site, S2- is bonded in an octahedral geometry to four Sn+3.60+ and two equivalent Sb atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom.