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Materials Data on Ca3U by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1666686· OSTI ID:1666686

Ca3U is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent U atoms. All Ca–Ca bond lengths are 3.65 Å. All Ca–U bond lengths are 3.65 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent U atoms. All Ca–U bond lengths are 4.21 Å. U is bonded in a distorted body-centered cubic geometry to fourteen 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:
1666686
Report Number(s):
mp-1183533
Country of Publication:
United States
Language:
English

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