Materials Data on Cu3P4(SBr)3 by Materials Project
(CuBr)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr sheets oriented in the (0, 0, 1) direction. In each CuBr 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 Br1- atoms. There are one shorter (2.46 Å) and two longer (2.51 Å) Cu–Br bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.48–2.54 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted 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:
- 1742969
- Report Number(s):
- mp-1202203
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Cu3P4(SI)3 by Materials Project
Materials Data on Cu3P4Se4Br3 by Materials Project
Materials Data on CuP4S3Br by Materials Project
Dataset
·
Fri Mar 07 23:00:00 EST 2014
·
OSTI ID:1270797
Materials Data on Cu3P4Se4Br3 by Materials Project
Dataset
·
Sun Jun 29 00:00:00 EDT 2014
·
OSTI ID:1283639
Materials Data on CuP4S3Br by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1745334