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Title: Materials Data on Li2VOF3 by Materials Project

Abstract

Li2VOF3 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and edges with three VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Li–O bond lengths are 2.19 Å. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 1.93 Å. There are two shorter (2.34 Å) and two longer (2.58 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms tomore » form VO2F4 octahedra that share edges with two equivalent LiO2F4 octahedra and edges with two equivalent VO2F4 octahedra. Both V–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, an edgeedge with one LiO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.08 Å. O2- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-767622
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; Li2VOF3; F-Li-O-V
OSTI Identifier:
1297742
DOI:
https://doi.org/10.17188/1297742

Citation Formats

The Materials Project. Materials Data on Li2VOF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297742.
The Materials Project. Materials Data on Li2VOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1297742
The Materials Project. 2020. "Materials Data on Li2VOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1297742. https://www.osti.gov/servlets/purl/1297742. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297742,
title = {Materials Data on Li2VOF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VOF3 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and edges with three VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Li–O bond lengths are 2.19 Å. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 1.93 Å. There are two shorter (2.34 Å) and two longer (2.58 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share edges with two equivalent LiO2F4 octahedra and edges with two equivalent VO2F4 octahedra. Both V–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, an edgeedge with one LiO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.08 Å. O2- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.},
doi = {10.17188/1297742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}