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Title: Materials Data on BaHfF6 by Materials Project

Abstract

BaHfF6 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 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–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 Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.

Publication Date:
Other Number(s):
mp-1214420
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; BaHfF6; Ba-F-Hf
OSTI Identifier:
1667046
DOI:
https://doi.org/10.17188/1667046

Citation Formats

The Materials Project. Materials Data on BaHfF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667046.
The Materials Project. Materials Data on BaHfF6 by Materials Project. United States. doi:https://doi.org/10.17188/1667046
The Materials Project. 2020. "Materials Data on BaHfF6 by Materials Project". United States. doi:https://doi.org/10.17188/1667046. https://www.osti.gov/servlets/purl/1667046. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1667046,
title = {Materials Data on BaHfF6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHfF6 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 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–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 Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1667046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}