Materials Data on Ba4Na(FeAs)10 by Materials Project
NaBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.37 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 3.36–3.43 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are two 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+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe+2.10+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1664979
- Report Number(s):
- mp-1228543
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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