Materials Data on Mn4CoS5 by Materials Project

Abstract

Mn4CoS5 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 CoS6 octahedra, edges with three equivalent CoS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Mn–S bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.52 Å) and three longer (2.57 Å) Mn–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Co–S bond lengths are 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing SMn3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.