Materials Data on Cs3Nd(PS4)2 by Materials Project

Abstract

Cs3Nd(PS4)2 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 3.55–3.94 Å. In the second 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 3.53–4.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.22 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.21 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 2.02–2.07 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 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Nd3+, and one P5+ atom.