Materials Data on CsCa3 by Materials Project
CsCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.04 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Ca 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:
- 1719201
- Report Number(s):
- mp-1183935
- Country of Publication:
- United States
- Language:
- English
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