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Title: Materials Data on Ni3OF5 by Materials Project

Abstract

Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.98 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.95 Å) and one longer (1.96 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form amore » mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.01–2.06 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763215
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; Ni3OF5; F-Ni-O
OSTI Identifier:
1293310
DOI:
10.17188/1293310

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ni3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293310.
Persson, Kristin, & Project, Materials. Materials Data on Ni3OF5 by Materials Project. United States. doi:10.17188/1293310.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ni3OF5 by Materials Project". United States. doi:10.17188/1293310. https://www.osti.gov/servlets/purl/1293310. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1293310,
title = {Materials Data on Ni3OF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.98 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.95 Å) and one longer (1.96 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.01–2.06 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. The Ni–O bond length is 1.96 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms.},
doi = {10.17188/1293310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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