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Title: Materials Data on BaCaGaF7 by Materials Project

Abstract

BaCaGaF7 crystallizes in the monoclinic P2/c 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 2.63–3.17 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.47 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.87–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, two Ca2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Ca2+ atoms. 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 4-coordinate geometrymore » to one Ba2+, two Ca2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-8416
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; BaCaGaF7; Ba-Ca-F-Ga
OSTI Identifier:
1308091
DOI:
https://doi.org/10.17188/1308091

Citation Formats

The Materials Project. Materials Data on BaCaGaF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308091.
The Materials Project. Materials Data on BaCaGaF7 by Materials Project. United States. doi:https://doi.org/10.17188/1308091
The Materials Project. 2020. "Materials Data on BaCaGaF7 by Materials Project". United States. doi:https://doi.org/10.17188/1308091. https://www.osti.gov/servlets/purl/1308091. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308091,
title = {Materials Data on BaCaGaF7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaGaF7 crystallizes in the monoclinic P2/c 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 2.63–3.17 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.47 Å. Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.87–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, two Ca2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Ca2+ atoms. 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 4-coordinate geometry to one Ba2+, two Ca2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ga3+ atom.},
doi = {10.17188/1308091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}