Materials Data on Sn2GeTe3 by Materials Project

Abstract

Sn2GeTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (3.18 Å) and three longer (3.20 Å) Sn–Te bond lengths. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ge–Te bond lengths are 3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form a mixture of edge and corner-sharing TeSn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.