Materials Data on Zn2Cu10Sb4S13 by Materials Project

Abstract

Cu10Zn2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. 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 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.33 Å) Cu–S bond lengths. Zn2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.39 Å) Zn–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Cu4 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sb3+ atom to form SZnCu2Sb tetrahedra that share a cornercorner with one SZn2Cu4 octahedra and corners with nine SZnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SZn2Cu4 octahedra and corners with nine SZnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.