Materials Data on Cu2IBr by Materials Project
Cu2IBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of corner and edge-sharing CuI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.79 Å. All Cu–Br bond lengths are 2.77 Å. I1- is bonded to six equivalent Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Br1- is bonded to six equivalent Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°.