Materials Data on TlCdSe2 by Materials Project

Abstract

CdTlSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se+1.50- atoms to form CdSe6 octahedra that share corners with twelve equivalent TlSe6 octahedra, edges with six equivalent CdSe6 octahedra, and faces with two equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–Se bond lengths are 2.87 Å. Tl1+ is bonded to six equivalent Se+1.50- atoms to form TlSe6 octahedra that share corners with twelve equivalent CdSe6 octahedra, edges with six equivalent TlSe6 octahedra, and faces with two equivalent CdSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Tl–Se bond lengths are 3.09 Å. Se+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.