Materials Data on Cu12Sb4S13 by Materials Project

Abstract

Cu12Sb4S13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.29 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Sb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine equivalent SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to six equivalent Cu1+ atoms to form corner-sharing SCu6 octahedra.