Materials Data on K3Bi(PS4)2 by Materials Project

Abstract

K3Bi(PS4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.84 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.89 Å. Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.54 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 2.02–2.12 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 2.00–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Bi3+, and one P5+ atom.