Materials Data on CdSbS2Br by Materials Project

Abstract

CdSbS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form CdS2Br4 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent SbS5 square pyramids, and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Cd–S bond lengths are 2.78 Å. All Cd–Br bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent CdS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.64 Å) and four longer (2.81 Å) Cd–S bond lengths. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four CdS2Br4 octahedra, edges with three equivalent CdS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of Sb–S bond distances ranging from 2.50–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.