Materials Data on Cd2Cu10Sb4S13 by Materials Project

Abstract

Cu10Cd2Sb4S13 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. There are two shorter (2.30 Å) and two longer (2.33 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. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.34 Å) Cu–S bond lengths. Cd2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Cd–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 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 Cd2+ atoms to form corner-sharing SCd2Cu4 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Sb3+ atom to form SCdCu2Sb tetrahedra that share a cornercorner with one SCd2Cu4 octahedra and corners with nine SCdCu2Sb 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 SCd2Cu4 octahedra and corners with nine SCdCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°.