Na2Cu(BrCl)2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Br(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form NaBr2Cl4 octahedra that share corners with six equivalent Na(1)Br2Cl4 octahedra, edges with four equivalent Na(1)Br2Cl4 octahedra, and edges with four equivalent Cu(1)Br4Cl2 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent Br(1) and two equivalent Cl(2) atoms to form CuBr4Cl2 octahedra that share corners with six equivalent Cu(1)Br4Cl2 octahedra and edges with eight equivalent Na(1)Br2Cl4 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Cu(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Na(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Na(1) and two equivalent Cu(1) atoms to form distorted corner-sharing ClNa4Cu2 octahedra. The corner-sharing octahedra are not tilted.
Na2Cu(BrCl)2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Br(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form NaBr2Cl4 octahedra that share corners with six equivalent Na(1)Br2Cl4 octahedra, edges with four equivalent Na(1)Br2Cl4 octahedra, and edges with four equivalent Cu(1)Br4Cl2 octahedra. The corner-sharing octahedra are not tilted. Both Na(1)-Br(1) bond lengths are 3.00 Å. Both Na(1)-Cl(1) bond lengths are 2.66 Å. Both Na(1)-Cl(2) bond lengths are 2.66 Å. Cu(1) is bonded to four equivalent Br(1) and two equivalent Cl(2) atoms to form CuBr4Cl2 octahedra that share corners with six equivalent Cu(1)Br4Cl2 octahedra and edges with eight equivalent Na(1)Br2Cl4 octahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Br(1) bond lengths are 2.66 Å. Both Cu(1)-Cl(2) bond lengths are 3.00 Å. Br(1) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Cu(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a square co-planar geometry to four equivalent Na(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Na(1) and two equivalent Cu(1) atoms to form distorted corner-sharing ClNa4Cu2 octahedra. The corner-sharing octahedra are not tilted.