Materials Data on Ba3(PS4)2 by Materials Project

Abstract

Ba3(PS4)2 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 9-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.61 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 3.21–3.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.