Materials Data on K2SmP2S7 by Materials Project

Abstract

K2SmP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 3.31–3.54 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 3.29–3.55 Å. Sm2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.26 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 trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.05 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sm2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Sm2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sm2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sm2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm2+, and one P5+ atom.