Materials Data on Sn3Te2Se by Materials Project

Abstract

Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe3Se3 octahedra and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.17 Å. In the second Sn2+ site, Sn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.18 Å. All Sn–Se bond lengths are 3.07 Å. Te2- is bonded to six Sn2+ atoms to form TeSn6 octahedra that share corners with three equivalent TeSn6 octahedra, corners with three equivalent SeSn6 octahedra, edges with three equivalent SeSn6 octahedra, and edges with nine equivalent TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Se2- is bonded to six equivalent Sn2+ atoms to form SeSn6 octahedra that share corners with six equivalent TeSn6 octahedra, edges with six equivalent TeSn6 octahedra, and edges with six equivalent SeSn6 octahedra. The corner-sharing octahedral tilt angles are 3°.