Materials Data on CuTeSeBr by Materials Project

Abstract

CuTeSeBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent Br1- atoms to form corner-sharing CuTeSeBr2 tetrahedra. The Cu–Te bond length is 2.53 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.46 Å) and one longer (2.53 Å) Cu–Br bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Se1-, and two equivalent Br1- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Te–Se bond lengths. There are one shorter (3.39 Å) and one longer (3.41 Å) Te–Br bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.