Materials Data on In2CuSe4 by Materials Project

Abstract

CuIn2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two In3+ atoms.