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Title: Materials Data on LiVF4 by Materials Project

Abstract

LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four VF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–F bond distances ranging from 1.90–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinatemore » geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-767699
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; LiVF4; F-Li-V
OSTI Identifier:
1297808
DOI:
10.17188/1297808

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiVF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297808.
Persson, Kristin, & Project, Materials. Materials Data on LiVF4 by Materials Project. United States. doi:10.17188/1297808.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiVF4 by Materials Project". United States. doi:10.17188/1297808. https://www.osti.gov/servlets/purl/1297808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297808,
title = {Materials Data on LiVF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four VF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–F bond distances ranging from 1.90–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.},
doi = {10.17188/1297808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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