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Materials Data on Ba2Na(FeAs)6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1749087· OSTI ID:1749087
NaBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Na–As bond distances ranging from 3.36–3.40 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.48 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four Fe+2.17+ 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:
1749087
Report Number(s):
mp-1228583
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
As-Ba-Fe-Na
Ba2Na(FeAs)6
crystal structure