Materials Data on K3Ce(PS4)2 by Materials Project

Abstract

K3Ce(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.23–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.65 Å. In the third 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 3.19–3.72 Å. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.34 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 2.02–2.08 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 2.02–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Ce3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the fourth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Ce3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ce3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Ce3+, and one P5+ atom.