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Title: Materials Data on Na2V2NiH4(OF)6 by Materials Project

Abstract

Na2V2NiH4(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.90 Å. There are a spread of Na–F bond distances ranging from 2.29–2.48 Å. V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.21 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry tomore » one V5+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Ni2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V5+ atoms to form distorted edge-sharing FNa2V2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1198199
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; Na2V2NiH4(OF)6; F-H-Na-Ni-O-V
OSTI Identifier:
1680253
DOI:
https://doi.org/10.17188/1680253

Citation Formats

The Materials Project. Materials Data on Na2V2NiH4(OF)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680253.
The Materials Project. Materials Data on Na2V2NiH4(OF)6 by Materials Project. United States. doi:https://doi.org/10.17188/1680253
The Materials Project. 2019. "Materials Data on Na2V2NiH4(OF)6 by Materials Project". United States. doi:https://doi.org/10.17188/1680253. https://www.osti.gov/servlets/purl/1680253. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680253,
title = {Materials Data on Na2V2NiH4(OF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2V2NiH4(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.90 Å. There are a spread of Na–F bond distances ranging from 2.29–2.48 Å. V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.21 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Ni2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V5+ atoms to form distorted edge-sharing FNa2V2 tetrahedra.},
doi = {10.17188/1680253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}