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Title: Materials Data on BaBAsF10 by Materials Project

Abstract

Ba(BF4)(AsF6) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.86 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.41 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.74 Å) and five longer (1.78 Å) As–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.more » In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198994
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; BaBAsF10; As-B-Ba-F
OSTI Identifier:
1758489
DOI:
https://doi.org/10.17188/1758489

Citation Formats

The Materials Project. Materials Data on BaBAsF10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758489.
The Materials Project. Materials Data on BaBAsF10 by Materials Project. United States. doi:https://doi.org/10.17188/1758489
The Materials Project. 2020. "Materials Data on BaBAsF10 by Materials Project". United States. doi:https://doi.org/10.17188/1758489. https://www.osti.gov/servlets/purl/1758489. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758489,
title = {Materials Data on BaBAsF10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(BF4)(AsF6) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.86 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.41 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.74 Å) and five longer (1.78 Å) As–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom.},
doi = {10.17188/1758489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}