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Title: Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site,more » F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776762
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; LiVF5; F-Li-V
OSTI Identifier:
1304431
DOI:
10.17188/1304431

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiVF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304431.
Persson, Kristin, & Project, Materials. Materials Data on LiVF5 by Materials Project. United States. doi:10.17188/1304431.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiVF5 by Materials Project". United States. doi:10.17188/1304431. https://www.osti.gov/servlets/purl/1304431. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304431,
title = {Materials Data on LiVF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.},
doi = {10.17188/1304431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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