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Title: Materials Data on BaAlF5 by Materials Project

Abstract

BaAlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.67–3.02 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 2.63–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Al–F bond distances ranging from 1.78–1.91 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. Inmore » the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555144
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaAlF5; Al-Ba-F
OSTI Identifier:
1268657
DOI:
10.17188/1268657

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaAlF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268657.
Persson, Kristin, & Project, Materials. Materials Data on BaAlF5 by Materials Project. United States. doi:10.17188/1268657.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaAlF5 by Materials Project". United States. doi:10.17188/1268657. https://www.osti.gov/servlets/purl/1268657. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268657,
title = {Materials Data on BaAlF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaAlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.67–3.02 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 2.63–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Al–F bond distances ranging from 1.78–1.91 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Al–F bond distances ranging from 1.80–1.89 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.},
doi = {10.17188/1268657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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