Materials Data on CaCdS2 by Materials Project

Abstract

CaCdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca–S bond lengths are 2.84 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cd–S bond lengths are 2.77 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SCa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.