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Title: Materials Data on BaGaF5 by Materials Project

Abstract

BaGaF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.10 Å. Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.88–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ga3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-541629
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; BaGaF5; Ba-F-Ga
OSTI Identifier:
1265193
DOI:
https://doi.org/10.17188/1265193

Citation Formats

The Materials Project. Materials Data on BaGaF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265193.
The Materials Project. Materials Data on BaGaF5 by Materials Project. United States. doi:https://doi.org/10.17188/1265193
The Materials Project. 2020. "Materials Data on BaGaF5 by Materials Project". United States. doi:https://doi.org/10.17188/1265193. https://www.osti.gov/servlets/purl/1265193. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1265193,
title = {Materials Data on BaGaF5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGaF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.10 Å. Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.88–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1265193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}