Materials Data on CrCuS2 by Materials Project

Abstract

CuCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent CrS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.37 Å) and three longer (2.50 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent CrS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids.