Materials Data on TlCdS2 by Materials Project

Abstract

CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S+1.50- atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent TlS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Cd–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S+1.50- atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent CdS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Tl–S bond lengths are 2.95 Å. S+1.50- is bonded to three equivalent Cd2+ and three equivalent Tl1+ atoms to form a mixture of edge, corner, and face-sharing STl3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 45–48°.