Materials Data on Mn4FeS5 by Materials Project

Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent FeS6 octahedra, edges with three equivalent FeS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.52 Å) and three longer (2.57 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.53 Å) and three longer (2.54 Å) Mn–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–S bond lengths are 2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SMn3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.