Materials Data on Mg(FeS2)4 by Materials Project

Abstract

Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.28 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.