Materials Data on CdSbS2Cl by Materials Project

Abstract

CdSbS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form CdS4Cl2 octahedra that share corners with two equivalent CdS4Cl2 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent CdS4Cl2 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.66–2.87 Å. Both Cd–Cl bond lengths are 2.63 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four equivalent CdS4Cl2 octahedra, edges with three equivalent CdS4Cl2 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging from 2.49–2.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cd2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SCd2Sb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Sb3+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms.