CuIn2Te3Br crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form CuTe3Br tetrahedra that share corners with four equivalent In(1)Te3Br tetrahedra and corners with four equivalent In(2)Te3Br tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form InTe3Br tetrahedra that share corners with four equivalent Cu(1)Te3Br tetrahedra and corners with four equivalent In(2)Te3Br tetrahedra. In the second In site, In(2) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form InTe3Br tetrahedra that share corners with four equivalent Cu(1)Te3Br tetrahedra and corners with four equivalent In(1)Te3Br tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom.
CuIn2Te3Br crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form CuTe3Br tetrahedra that share corners with four equivalent In(1)Te3Br tetrahedra and corners with four equivalent In(2)Te3Br tetrahedra. The Cu(1)-Te(1) bond length is 2.58 Å. The Cu(1)-Te(2) bond length is 2.57 Å. The Cu(1)-Te(3) bond length is 2.58 Å. The Cu(1)-Br(1) bond length is 2.80 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form InTe3Br tetrahedra that share corners with four equivalent Cu(1)Te3Br tetrahedra and corners with four equivalent In(2)Te3Br tetrahedra. The In(1)-Te(1) bond length is 2.82 Å. The In(1)-Te(2) bond length is 2.82 Å. The In(1)-Te(3) bond length is 2.82 Å. The In(1)-Br(1) bond length is 2.82 Å. In the second In site, In(2) is bonded to one Te(1), one Te(2), one Te(3), and one Br(1) atom to form InTe3Br tetrahedra that share corners with four equivalent Cu(1)Te3Br tetrahedra and corners with four equivalent In(1)Te3Br tetrahedra. The In(2)-Te(1) bond length is 2.81 Å. The In(2)-Te(2) bond length is 2.82 Å. The In(2)-Te(3) bond length is 2.82 Å. The In(2)-Br(1) bond length is 2.83 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. Br(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom.