Materials Data on Ba2S3 by Materials Project

Abstract

Ba2S3 crystallizes in the tetragonal I4_1md 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 S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.23 Å. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.33- atom. The S–S bond length is 2.11 Å. In the second S+1.33- site, S+1.33- is bonded to six Ba2+ atoms to form a mixture of distorted edge and corner-sharing SBa6 pentagonal pyramids.