Materials Data on Cu4Br3Cl by Materials Project

Abstract

Cu4Br3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded to five Br1- and one Cl1- atom to form CuBr5Cl octahedra that share corners with six equivalent CuBr5Cl octahedra and edges with twelve CuBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.66 Å) and one longer (2.70 Å) Cu–Br bond lengths. The Cu–Cl bond length is 2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with four ClCu6 octahedra, and edges with eight BrCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent BrCu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Cu bond lengths are 2.62 Å.