Materials Data on Cu2BrCl by Materials Project

Abstract

Cu2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.64 Å. All Cu–Cl bond lengths are 2.61 Å. Br1- is bonded to six equivalent Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ClCu6 octahedra, edges with six equivalent BrCu6 octahedra, and edges with six equivalent ClCu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Cl1- is bonded to six equivalent Cu1+ atoms to form ClCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with six equivalent BrCu6 octahedra, and edges with six equivalent ClCu6 octahedra. The corner-sharing octahedral tilt angles are 1°.