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Title: Materials Data on BaCaAlF7 by Materials Project

Abstract

BaCaAlF7 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 2.60–3.19 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 2.25–2.47 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 2.24–2.49 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ 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 Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometrymore » to one Ba2+, two Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent 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 1-coordinate geometry to two Ca2+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-18065
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; BaCaAlF7; Al-Ba-Ca-F
OSTI Identifier:
1192873
DOI:
https://doi.org/10.17188/1192873

Citation Formats

The Materials Project. Materials Data on BaCaAlF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192873.
The Materials Project. Materials Data on BaCaAlF7 by Materials Project. United States. doi:https://doi.org/10.17188/1192873
The Materials Project. 2020. "Materials Data on BaCaAlF7 by Materials Project". United States. doi:https://doi.org/10.17188/1192873. https://www.osti.gov/servlets/purl/1192873. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192873,
title = {Materials Data on BaCaAlF7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaAlF7 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 2.60–3.19 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 2.25–2.47 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 2.24–2.49 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ 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 Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent 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 1-coordinate geometry to two Ca2+ and one Al3+ atom.},
doi = {10.17188/1192873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}