U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNaTiF6 by Materials Project
Abstract
NaBaTiF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.85 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.23 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There aremore »
- Publication Date:
- Other Number(s):
- mp-1215092
- 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; Ba-F-Na-Ti; BaNaTiF6; crystal structure
- OSTI Identifier:
- 1719702
- DOI:
- https://doi.org/10.17188/1719702
Citation Formats
Materials Data on BaNaTiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719702.
Materials Data on BaNaTiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1719702
2020.
"Materials Data on BaNaTiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1719702. https://www.osti.gov/servlets/purl/1719702. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1719702,
title = {Materials Data on BaNaTiF6 by Materials Project},
abstractNote = {NaBaTiF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.85 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.23 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Ti3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ti3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ti3+ atom.},
doi = {10.17188/1719702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}