Materials Data on CdInS2 by Materials Project

Abstract

CdInS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent CdS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–S bond lengths are 2.79 Å. In2+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent CdS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All In–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Cd2+ and three equivalent In2+ atoms to form a mixture of distorted corner and edge-sharing SCd3In3 pentagonal pyramids.