Materials Data on GaCuS2 by Materials Project

Abstract

CuGaS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent GaS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one GaS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. Ga3+ is bonded to six S2- atoms to form distorted GaS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent GaS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SGa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Ga3+ atoms.