Cu4BrCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Br(1), one Cl(2), and four equivalent Cl(1) atoms to form CuBrCl5 octahedra that share corners with six equivalent Cu(1)BrCl5 octahedra, edges with four equivalent Cu(3)Br4Cl2 octahedra, edges with four equivalent Cu(1)BrCl5 octahedra, and edges with four equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form CuCl6 octahedra that share corners with two equivalent Cu(3)Br4Cl2 octahedra, corners with four equivalent Cu(2)Cl6 octahedra, edges with four equivalent Cu(2)Cl6 octahedra, and edges with eight equivalent Cu(1)BrCl5 octahedra. The corner-sharing octahedra are not tilted. In the third Cu site, Cu(3) is bonded to four equivalent Br(1) and two equivalent Cl(1) atoms to form CuBr4Cl2 octahedra that share corners with two equivalent Cu(2)Cl6 octahedra, corners with four equivalent Cu(3)Br4Cl2 octahedra, edges with four equivalent Cu(3)Br4Cl2 octahedra, and edges with eight equivalent Cu(1)BrCl5 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to two equivalent Cu(1) and four equivalent Cu(3) atoms to form BrCu6 octahedra that share corners with two equivalent Cl(2)Cu6 octahedra, corners with four equivalent Br(1)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, and edges with eight equivalent Cl(1)Cu6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form ClCu6 octahedra that share corners with six equivalent Cl(1)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, edges with four equivalent Cl(1)Cu6 octahedra, and edges with four equivalent Cl(2)Cu6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form ClCu6 octahedra that share corners with two equivalent Br(1)Cu6 octahedra, corners with four equivalent Cl(2)Cu6 octahedra, edges with four equivalent Cl(2)Cu6 octahedra, and edges with eight equivalent Cl(1)Cu6 octahedra. The corner-sharing octahedra are not tilted.
Cu4BrCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Br(1), one Cl(2), and four equivalent Cl(1) atoms to form CuBrCl5 octahedra that share corners with six equivalent Cu(1)BrCl5 octahedra, edges with four equivalent Cu(3)Br4Cl2 octahedra, edges with four equivalent Cu(1)BrCl5 octahedra, and edges with four equivalent Cu(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. The Cu(1)-Br(1) bond length is 2.61 Å. The Cu(1)-Cl(2) bond length is 2.55 Å. All Cu(1)-Cl(1) bond lengths are 2.60 Å. In the second Cu site, Cu(2) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form CuCl6 octahedra that share corners with two equivalent Cu(3)Br4Cl2 octahedra, corners with four equivalent Cu(2)Cl6 octahedra, edges with four equivalent Cu(2)Cl6 octahedra, and edges with eight equivalent Cu(1)BrCl5 octahedra. The corner-sharing octahedra are not tilted. Both Cu(2)-Cl(1) bond lengths are 2.54 Å. All Cu(2)-Cl(2) bond lengths are 2.60 Å. In the third Cu site, Cu(3) is bonded to four equivalent Br(1) and two equivalent Cl(1) atoms to form CuBr4Cl2 octahedra that share corners with two equivalent Cu(2)Cl6 octahedra, corners with four equivalent Cu(3)Br4Cl2 octahedra, edges with four equivalent Cu(3)Br4Cl2 octahedra, and edges with eight equivalent Cu(1)BrCl5 octahedra. The corner-sharing octahedra are not tilted. All Cu(3)-Br(1) bond lengths are 2.60 Å. Both Cu(3)-Cl(1) bond lengths are 2.62 Å. Br(1) is bonded to two equivalent Cu(1) and four equivalent Cu(3) atoms to form BrCu6 octahedra that share corners with two equivalent Cl(2)Cu6 octahedra, corners with four equivalent Br(1)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, and edges with eight equivalent Cl(1)Cu6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form ClCu6 octahedra that share corners with six equivalent Cl(1)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, edges with four equivalent Cl(1)Cu6 octahedra, and edges with four equivalent Cl(2)Cu6 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form ClCu6 octahedra that share corners with two equivalent Br(1)Cu6 octahedra, corners with four equivalent Cl(2)Cu6 octahedra, edges with four equivalent Cl(2)Cu6 octahedra, and edges with eight equivalent Cl(1)Cu6 octahedra. The corner-sharing octahedra are not tilted.