Materials Data on K2NdP2S7 by Materials Project

Abstract

K2NdP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.64 Å. In the second 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 3.25–3.62 Å. Nd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Nd2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Nd2+, and one P5+ atom.