Materials Data on In5CuTe8 by Materials Project

Abstract

CuIn5Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) In–Te bond lengths. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.