DOE OSTI2020
InSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Sb3- atoms to form InSb6 octahedra that share corners with two equivalent SbIn5Sb octahedra, corners with four equivalent InSb6 octahedra, edges with four equivalent InSb6 octahedra, and edges with eight equivalent InSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of In–Sb bond distances ranging from 3.04–3.30 Å. In the second In3+ site, In3+ is bonded to five Sb3- atoms to form distorted InSb5 trigonal bipyramids that share corners with four equivalent SbIn5Sb octahedra, corners with five equivalent InSb5 trigonal bipyramids, edges with four equivalent InSb6 octahedra, and edges with four equivalent InSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–106°. There are a spread of In–Sb bond distances ranging from 3.05–3.22 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In3+ atoms to form a mixture of edge and corner-sharing SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Sb3- site, Sb3- is bonded to five In3+ and one Sb3- atom to form distorted SbIn5Sb octahedra that share a cornercorner with one InSb6 octahedra, corners with five equivalent SbIn5Sb octahedra, corners with four equivalent InSb5 trigonal bipyramids, and edges with eight SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. The Sb–Sb bond length is 2.93 Å.