Materials Data on Sn3BiTe4 by Materials Project

Abstract

Sn3BiTe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.18 Å) and three longer (3.25 Å) Sn–Te bond lengths. In the second Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.23 Å. Bi2+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi2+ atoms to form a mixture of edge and corner-sharing TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.