Cs2CuBr3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and three equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), two equivalent Br(1), two equivalent Br(3), and three equivalent Br(2) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one Br(1), one Br(2), and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom.
Cs2CuBr3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and three equivalent Br(3) atoms. There is one shorter (3.96 Å) and one longer (4.03 Å) Cs(1)-Br(2) bond length. There are a spread of Cs(1)-Br(1) bond distances ranging from 3.66-4.03 Å. There are a spread of Cs(1)-Br(3) bond distances ranging from 3.86-4.30 Å. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Cu(1), two equivalent Br(1), two equivalent Br(3), and three equivalent Br(2) atoms. The Cs(2)-Cu(1) bond length is 3.75 Å. There is one shorter (3.76 Å) and one longer (4.02 Å) Cs(2)-Br(1) bond length. There is one shorter (3.61 Å) and one longer (3.63 Å) Cs(2)-Br(3) bond length. There are a spread of Cs(2)-Br(2) bond distances ranging from 3.71-3.98 Å. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(2), one Br(1), one Br(2), and one Br(3) atom. The Cu(1)-Br(1) bond length is 2.38 Å. The Cu(1)-Br(2) bond length is 2.37 Å. The Cu(1)-Br(3) bond length is 2.42 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Cu(1) atom. In the third Br site, Br(3) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cu(1) atom.