Materials Data on CsK(Fe2S3)2 by Materials Project

Abstract

CsK(Fe2S3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.77 Å. K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms.