Materials Data on In2CuTe3Cl by Materials Project

Abstract

CuIn2Te3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one Cl1- atom to form CuTe3Cl tetrahedra that share corners with eight InTe3Cl tetrahedra. There are one shorter (2.55 Å) and two longer (2.56 Å) Cu–Te bond lengths. The Cu–Cl bond length is 2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are two shorter (2.82 Å) and one longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.68 Å. In the second In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are one shorter (2.81 Å) and two longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.66 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.