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Title: Materials Data on Li2NbOF5 by Materials Project

Abstract

Li2NbOF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Nb–O bond length is 1.78 Å. There are four shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometrymore » to two equivalent Li1+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-755505
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; Li2NbOF5; F-Li-Nb-O
OSTI Identifier:
1290037
DOI:
10.17188/1290037

Citation Formats

The Materials Project. Materials Data on Li2NbOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290037.
The Materials Project. Materials Data on Li2NbOF5 by Materials Project. United States. doi:10.17188/1290037.
The Materials Project. 2020. "Materials Data on Li2NbOF5 by Materials Project". United States. doi:10.17188/1290037. https://www.osti.gov/servlets/purl/1290037. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290037,
title = {Materials Data on Li2NbOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NbOF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Nb–O bond length is 1.78 Å. There are four shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom.},
doi = {10.17188/1290037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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