Materials Data on KLa(PS3)2 by Materials Project

Abstract

KLa(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.69 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 3.02–3.24 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom.