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Title: Materials Data on NiNF3 by Materials Project

Abstract

(NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

Publication Date:
Other Number(s):
mp-1192886
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; NiNF3; F-N-Ni
OSTI Identifier:
1716894
DOI:
https://doi.org/10.17188/1716894

Citation Formats

The Materials Project. Materials Data on NiNF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716894.
The Materials Project. Materials Data on NiNF3 by Materials Project. United States. doi:https://doi.org/10.17188/1716894
The Materials Project. 2020. "Materials Data on NiNF3 by Materials Project". United States. doi:https://doi.org/10.17188/1716894. https://www.osti.gov/servlets/purl/1716894. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1716894,
title = {Materials Data on NiNF3 by Materials Project},
author = {The Materials Project},
abstractNote = {(NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.},
doi = {10.17188/1716894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}