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Title: Materials Data on BaNiF4 by Materials Project

Abstract

BaNiF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.86 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ni–F bond distances ranging from 1.98–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ni2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ni2+ atom.

Publication Date:
Other Number(s):
mp-555321
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; BaNiF4; Ba-F-Ni
OSTI Identifier:
1268754
DOI:
10.17188/1268754

Citation Formats

The Materials Project. Materials Data on BaNiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268754.
The Materials Project. Materials Data on BaNiF4 by Materials Project. United States. doi:10.17188/1268754.
The Materials Project. 2020. "Materials Data on BaNiF4 by Materials Project". United States. doi:10.17188/1268754. https://www.osti.gov/servlets/purl/1268754. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268754,
title = {Materials Data on BaNiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNiF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.86 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ni–F bond distances ranging from 1.98–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ni2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ni2+ atom.},
doi = {10.17188/1268754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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