Materials Data on SrCd4S5 by Materials Project

Abstract

SrCd4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sr–S bond lengths are 2.95 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.76 Å) and three longer (2.78 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.78 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SSr3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.