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Title: Materials Data on Ba2NiF6 by Materials Project

Abstract

Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

Publication Date:
Other Number(s):
mp-556041
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; Ba2NiF6; Ba-F-Ni
OSTI Identifier:
1269133
DOI:
10.17188/1269133

Citation Formats

The Materials Project. Materials Data on Ba2NiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269133.
The Materials Project. Materials Data on Ba2NiF6 by Materials Project. United States. doi:10.17188/1269133.
The Materials Project. 2020. "Materials Data on Ba2NiF6 by Materials Project". United States. doi:10.17188/1269133. https://www.osti.gov/servlets/purl/1269133. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269133,
title = {Materials Data on Ba2NiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.},
doi = {10.17188/1269133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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