Materials Data on ZnFe(Mo3S4)4 by Materials Project

Abstract

FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.