Materials Data on In3SbTe2 by Materials Project

Abstract

In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to two equivalent Sb3- and four equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both In–Sb bond lengths are 3.13 Å. All In–Te bond lengths are 3.16 Å. In the second In+2.33+ site, In+2.33+ is bonded to two equivalent Sb3- and four equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both In–Sb bond lengths are 3.07 Å. All In–Te bond lengths are 3.13 Å. Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share corners with two equivalent SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, edges with two equivalent SbIn6 octahedra, and edges with ten equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share corners with two equivalent SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, edges with five equivalent SbIn6 octahedra, and edges with seven equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.