Materials Data on CuSe2Cl by Materials Project
CuClSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuClSe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Cl1- atoms to form corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. Both Cu–Cl bond lengths are 2.31 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Cl1- is bonded in a 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:
- 1205367
- Report Number(s):
- mp-31038
- Country of Publication:
- United States
- Language:
- English
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