Materials Data on CaAu3 by Materials Project
CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au 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:
- 1678047
- Report Number(s):
- mp-1183462
- Country of Publication:
- United States
- Language:
- English
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