Materials Data on CaAg3 by Materials Project
CaAg3 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 Ag atoms. There are eight shorter (3.03 Å) and six longer (3.49 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgCa4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag 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:
- 1680904
- Report Number(s):
- mp-1183471
- Country of Publication:
- United States
- Language:
- English
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