U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3FeBAsO7 by Materials Project
Abstract
Na3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-771393
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-B-Fe-Na-O; Na3FeBAsO7; crystal structure
- OSTI Identifier:
- 1300497
- DOI:
- https://doi.org/10.17188/1300497
Citation Formats
Materials Data on Na3FeBAsO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300497.
Materials Data on Na3FeBAsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1300497
2020.
"Materials Data on Na3FeBAsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1300497. https://www.osti.gov/servlets/purl/1300497. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1300497,
title = {Materials Data on Na3FeBAsO7 by Materials Project},
abstractNote = {Na3FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one As5+ atom.},
doi = {10.17188/1300497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}