U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNa(B3O5)3 by Materials Project
Abstract
NaBa(B3O5)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.54 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17864
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaNa(B3O5)3; B-Ba-Na-O
- OSTI Identifier:
- 1192738
- DOI:
- https://doi.org/10.17188/1192738
Citation Formats
The Materials Project. Materials Data on BaNa(B3O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192738.
The Materials Project. Materials Data on BaNa(B3O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1192738
The Materials Project. 2020.
"Materials Data on BaNa(B3O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1192738. https://www.osti.gov/servlets/purl/1192738. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192738,
title = {Materials Data on BaNa(B3O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa(B3O5)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.54 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms.},
doi = {10.17188/1192738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}