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Title: Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometrymore » to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777680
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; Li2VF5; F-Li-V
OSTI Identifier:
1305242
DOI:
10.17188/1305242

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2VF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305242.
Persson, Kristin, & Project, Materials. Materials Data on Li2VF5 by Materials Project. United States. doi:10.17188/1305242.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2VF5 by Materials Project". United States. doi:10.17188/1305242. https://www.osti.gov/servlets/purl/1305242. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305242,
title = {Materials Data on Li2VF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom.},
doi = {10.17188/1305242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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