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Title: Materials Data on Li3NbF6 by Materials Project

Abstract

Li3NbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.75 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.73 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.74 Å. Nb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 2.11–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom.

Publication Date:
Other Number(s):
mp-1211885
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; Li3NbF6; F-Li-Nb
OSTI Identifier:
1685717
DOI:
https://doi.org/10.17188/1685717

Citation Formats

The Materials Project. Materials Data on Li3NbF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685717.
The Materials Project. Materials Data on Li3NbF6 by Materials Project. United States. doi:https://doi.org/10.17188/1685717
The Materials Project. 2019. "Materials Data on Li3NbF6 by Materials Project". United States. doi:https://doi.org/10.17188/1685717. https://www.osti.gov/servlets/purl/1685717. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685717,
title = {Materials Data on Li3NbF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3NbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.75 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.73 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.74 Å. Nb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 2.11–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom.},
doi = {10.17188/1685717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}