Materials Data on InSn2Te3 by Materials Project

InSn2Te3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.18 Å. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent SnTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with nine equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.17 Å) and three longer (3.19 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent In2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeIn3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 1°.