Materials Data on Ba(Cu2P)4 by Materials Project
Ba(Cu2P)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.42 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.27–2.60 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ 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:
- 1190890
- Report Number(s):
- mp-14785
- Country of Publication:
- United States
- Language:
- English
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