Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 13-coordinate geometry to two equivalent Cu(1), two equivalent Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom.
Cs2CuBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 13-coordinate geometry to two equivalent Cu(1), two equivalent Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. There is one shorter (4.07 Å) and one longer (4.20 Å) Cs(1)-Cu(1) bond length. There is one shorter (3.76 Å) and one longer (3.88 Å) Cs(1)-Br(1) bond length. There is one shorter (3.75 Å) and two longer (4.02 Å) Cs(1)-Br(2) bond lengths. There are a spread of Cs(1)-Br(3) bond distances ranging from 3.81-4.26 Å. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. There is one shorter (3.65 Å) and one longer (3.69 Å) Cs(2)-Br(2) bond length. There is one shorter (3.73 Å) and two longer (4.04 Å) Cs(2)-Br(1) bond lengths. There are two shorter (3.63 Å) and two longer (3.70 Å) Cs(2)-Br(3) bond lengths. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Br(1), one Br(2), and two equivalent Br(3) atoms. The Cu(1)-Br(1) bond length is 2.40 Å. The Cu(1)-Br(2) bond length is 2.39 Å. Both Cu(1)-Br(3) bond lengths are 2.37 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom.