skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2VF4 by Materials Project

Abstract

Li2VF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five equivalent VF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–74°. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with five equivalent LiF4 trigonal pyramids, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the second F1- site, F1- ismore » bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.« less

Publication Date:
Other Number(s):
mp-776767
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; Li2VF4; F-Li-V
OSTI Identifier:
1304435
DOI:
10.17188/1304435

Citation Formats

The Materials Project. Materials Data on Li2VF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304435.
The Materials Project. Materials Data on Li2VF4 by Materials Project. United States. doi:10.17188/1304435.
The Materials Project. 2020. "Materials Data on Li2VF4 by Materials Project". United States. doi:10.17188/1304435. https://www.osti.gov/servlets/purl/1304435. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304435,
title = {Materials Data on Li2VF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five equivalent VF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–74°. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with five equivalent LiF4 trigonal pyramids, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.},
doi = {10.17188/1304435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: