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Title: Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are three shorter (1.94 Å) and one longer (2.40 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.16 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-777901
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2VF5; F-Li-V
OSTI Identifier:
1305338
DOI:
https://doi.org/10.17188/1305338

Citation Formats

The Materials Project. Materials Data on Li2VF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305338.
The Materials Project. Materials Data on Li2VF5 by Materials Project. United States. doi:https://doi.org/10.17188/1305338
The Materials Project. 2020. "Materials Data on Li2VF5 by Materials Project". United States. doi:https://doi.org/10.17188/1305338. https://www.osti.gov/servlets/purl/1305338. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305338,
title = {Materials Data on Li2VF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are three shorter (1.94 Å) and one longer (2.40 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.16 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.},
doi = {10.17188/1305338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}