Materials Data on In2CuSe3Br by Materials Project
CuIn2Se3Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with eight InSe3Br tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. The Cu–Br bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Se bond lengths. The In–Br bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. The In–Br bond length is 2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.