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Title: Materials Data on BaNaGaF6 by Materials Project

Abstract

NaBaGaF6 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 2.36–2.89 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 2.35–2.81 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.94 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.95 Å. There aremore » twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214538
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; BaNaGaF6; Ba-F-Ga-Na
OSTI Identifier:
1663520
DOI:
https://doi.org/10.17188/1663520

Citation Formats

The Materials Project. Materials Data on BaNaGaF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663520.
The Materials Project. Materials Data on BaNaGaF6 by Materials Project. United States. doi:https://doi.org/10.17188/1663520
The Materials Project. 2020. "Materials Data on BaNaGaF6 by Materials Project". United States. doi:https://doi.org/10.17188/1663520. https://www.osti.gov/servlets/purl/1663520. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1663520,
title = {Materials Data on BaNaGaF6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaGaF6 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 2.36–2.89 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 2.35–2.81 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.94 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.90–1.95 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 Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Ga3+ atom.},
doi = {10.17188/1663520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}