Materials Data on Cu3TeS3Cl by Materials Project

Abstract

CuClCu2TeS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent S2- and one Cl1- atom to form CuS3Cl tetrahedra that share corners with four equivalent TeS3Cl tetrahedra and corners with eight equivalent CuS3Cl tetrahedra. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. The Cu–Cl bond length is 2.46 Å. Te4+ is bonded to three equivalent S2- and one Cl1- atom to form distorted TeS3Cl tetrahedra that share corners with twelve equivalent CuS3Cl tetrahedra. All Te–S bond lengths are 2.44 Å. The Te–Cl bond length is 3.25 Å. S2- is bonded to three equivalent Cu1+ and one Te4+ atom to form distorted corner-sharing SCu3Te tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and one Te4+ atom.