CuIn2Se3Br crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form CuSe3Br tetrahedra that share corners with four equivalent In(1)Se3Br tetrahedra and corners with four equivalent In(2)Se3Br tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form InSe3Br tetrahedra that share corners with four equivalent Cu(1)Se3Br tetrahedra and corners with four equivalent In(2)Se3Br tetrahedra. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form InSe3Br tetrahedra that share corners with four equivalent Cu(1)Se3Br tetrahedra and corners with four equivalent In(1)Se3Br tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Se site, Se(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.
CuIn2Se3Br crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form CuSe3Br tetrahedra that share corners with four equivalent In(1)Se3Br tetrahedra and corners with four equivalent In(2)Se3Br tetrahedra. The Cu(1)-Se(1) bond length is 2.41 Å. The Cu(1)-Se(2) bond length is 2.41 Å. The Cu(1)-Se(3) bond length is 2.40 Å. The Cu(1)-Br(1) bond length is 2.81 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form InSe3Br tetrahedra that share corners with four equivalent Cu(1)Se3Br tetrahedra and corners with four equivalent In(2)Se3Br tetrahedra. The In(1)-Se(1) bond length is 2.62 Å. The In(1)-Se(2) bond length is 2.61 Å. The In(1)-Se(3) bond length is 2.62 Å. The In(1)-Br(1) bond length is 2.79 Å. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(3), and one Br(1) atom to form InSe3Br tetrahedra that share corners with four equivalent Cu(1)Se3Br tetrahedra and corners with four equivalent In(1)Se3Br tetrahedra. The In(2)-Se(1) bond length is 2.62 Å. The In(2)-Se(2) bond length is 2.63 Å. The In(2)-Se(3) bond length is 2.61 Å. The In(2)-Br(1) bond length is 2.78 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Se site, Se(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.