Materials Data on Cu4I3Br by Materials Project

Abstract

Cu4I3Br is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five I1- and one Br1- atom to form a mixture of edge and corner-sharing CuI5Br octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–I bond distances ranging from 2.83–2.86 Å. The Cu–Br bond length is 2.82 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CuI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–I bond distances ranging from 2.80–2.84 Å. Both Cu–Br bond lengths are 2.82 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with three equivalent ICu6 octahedra, corners with three equivalent BrCu6 octahedra, edges with three equivalent BrCu6 octahedra, and edges with nine ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with four equivalent BrCu6 octahedra, and edges with eight ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with two equivalent BrCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.