Materials Data on CuTeSeI by Materials Project
CuTeSeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuTeSeI sheets oriented in the (0, 0, 1) direction. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent I1- atoms to form corner-sharing CuTeSeI2 tetrahedra. The Cu–Te bond length is 2.56 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–I bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+ and two equivalent Se1- atoms. There are one shorter (2.61 Å) and one longer (2.67 Å) Te–Se bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. I1- is bonded in a distorted water-like geometry to two equivalent Cu3+ 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:
- 1651635
- Report Number(s):
- mp-1213068
- Country of Publication:
- United States
- Language:
- English
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