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Title: Materials Data on Li3VOF5 by Materials Project

Abstract

Li3VOF5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.45 Å. V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 1.67 Å. There are a spread of V–F bondmore » distances ranging from 1.96–2.04 Å. O2- is bonded in a 3-coordinate geometry to four Li1+ and one V4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V tetrahedra.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1295929
Report Number(s):
mp-765358
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li3VOF5; F-Li-O-V

Citation Formats

The Materials Project. Materials Data on Li3VOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295929.
The Materials Project. Materials Data on Li3VOF5 by Materials Project. United States. https://doi.org/10.17188/1295929
The Materials Project. 2020. "Materials Data on Li3VOF5 by Materials Project". United States. https://doi.org/10.17188/1295929. https://www.osti.gov/servlets/purl/1295929.
@article{osti_1295929,
title = {Materials Data on Li3VOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VOF5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.45 Å. V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. O2- is bonded in a 3-coordinate geometry to four Li1+ and one V4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V tetrahedra.},
doi = {10.17188/1295929},
url = {https://www.osti.gov/biblio/1295929}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}