Materials Data on Mn4FeS5 by Materials Project

Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 a cornercorner with one FeS6 octahedra, corners with five MnS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with ten MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–S bond distances ranging from 2.49–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four MnS6 octahedra, edges with three equivalent FeS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–S bond distances ranging from 2.49–2.54 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six MnS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with ten MnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.47 Å) and four longer (2.50 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Mn2+ atoms to form SMn6 octahedra that share corners with six SMn4Fe2 octahedra and edges with twelve SMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second S2- site, S2- is bonded to four Mn2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to five Mn2+ and one Fe2+ atom to form a mixture of edge and corner-sharing SMn5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–2°.