Materials Data on Cu3P4(SI)3 by Materials Project
(CuI)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuI sheets oriented in the (0, 0, 1) direction. In each CuI sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ 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:
- 1270797
- Report Number(s):
- mp-559307
- Country of Publication:
- United States
- Language:
- English
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