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Title: Materials Data on BaZrF6 by Materials Project

Abstract

BaZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.99 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.27 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-8232
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; BaZrF6; Ba-F-Zr
OSTI Identifier:
1307981
DOI:
https://doi.org/10.17188/1307981

Citation Formats

The Materials Project. Materials Data on BaZrF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307981.
The Materials Project. Materials Data on BaZrF6 by Materials Project. United States. doi:https://doi.org/10.17188/1307981
The Materials Project. 2020. "Materials Data on BaZrF6 by Materials Project". United States. doi:https://doi.org/10.17188/1307981. https://www.osti.gov/servlets/purl/1307981. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1307981,
title = {Materials Data on BaZrF6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.99 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.27 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1307981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}