Materials Data on InCuS2 by Materials Project

Abstract

CuInS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.37 Å) Cu–S bond lengths. In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.88 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent In3+ atoms.