Materials Data on CdBiS2Br by Materials Project

Abstract

CdBiS2Br 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 six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra and edges with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.63 Å) and four longer (2.82 Å) Cd–S bond lengths. In the second 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 and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Cd–S bond lengths are 2.68 Å. All Cd–Br bond lengths are 2.83 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two Cd2+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCd2Bi2 tetrahedra. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.