Materials Data on Cr2AgS4 by Materials Project

Abstract

Cr2AgS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.67 Å) and four longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr+3.50+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SCr3Ag trigonal pyramids.