Materials Data on CuTeSeCl by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716243· OSTI ID:1716243

CuTeSeCl 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 Cl1- atoms to form distorted CuTeSeCl2 tetrahedra that share corners with four equivalent TeCuSe2Cl2 square pyramids, corners with two equivalent CuTeSeCl2 tetrahedra, and an edgeedge with one TeCuSe2Cl2 square pyramid. The Cu–Te bond length is 2.54 Å. The Cu–Se bond length is 2.40 Å. There are one shorter (2.33 Å) and one longer (2.39 Å) Cu–Cl bond lengths. Te1- is bonded to one Cu3+, two equivalent Se1-, and two equivalent Cl1- atoms to form distorted TeCuSe2Cl2 square pyramids that share corners with two equivalent TeCuSe2Cl2 square pyramids, corners with four equivalent CuTeSeCl2 tetrahedra, an edgeedge with one TeCuSe2Cl2 square pyramid, and an edgeedge with one CuTeSeCl2 tetrahedra. There are one shorter (2.53 Å) and one longer (2.68 Å) Te–Se bond lengths. There are one shorter (3.35 Å) and one longer (3.37 Å) Te–Cl bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1716243
• Report Number(s): mp-1213116
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-Se-Te
CuTeSeCl
crystal structure