Materials Data on Cu3SbSe4 by Materials Project

Abstract

Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sb5+ is bonded to four equivalent Se2- atoms to form SbSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. All Sb–Se bond lengths are 2.64 Å. Se2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.