Materials Data on Cu9Sb(AsS6)2 by Materials Project

Abstract

Cu9Sb(AsS6)2 is Stannite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sb–S bond lengths are 2.46 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra.