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Title: Materials Data on Ba3NiF12 by Materials Project

Abstract

Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.

Authors:
Publication Date:
Other Number(s):
mp-1215007
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; Ba3NiF12; Ba-F-Ni
OSTI Identifier:
1708181
DOI:
https://doi.org/10.17188/1708181

Citation Formats

The Materials Project. Materials Data on Ba3NiF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708181.
The Materials Project. Materials Data on Ba3NiF12 by Materials Project. United States. doi:https://doi.org/10.17188/1708181
The Materials Project. 2020. "Materials Data on Ba3NiF12 by Materials Project". United States. doi:https://doi.org/10.17188/1708181. https://www.osti.gov/servlets/purl/1708181. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708181,
title = {Materials Data on Ba3NiF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.},
doi = {10.17188/1708181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}