Materials Data on Mn4CdS5 by Materials Project

Abstract

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.