Materials Data on Cs3Bi2(PS4)3 by Materials Project

Abstract

Cs3Bi2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are three 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 2.00–2.10 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 2.02–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Bi3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Bi3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cs1+, one Bi3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom.