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Title: Materials Data on Li3VF6 by Materials Project

Abstract

Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.95–2.05 Å. In the second 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 1.94–2.04 Å. In the third 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 1.93–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the fifth 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 1.93–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharingmore » octahedra tilt angles range from 23–53°. There are a spread of Li–F bond distances ranging from 1.97–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. In the eighth 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 1.94–2.37 Å. In the ninth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Li–F bond distances ranging from 1.97–2.07 Å. In the tenth 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 1.93–2.40 Å. In the eleventh 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 1.95–2.05 Å. In the twelfth 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 1.94–2.03 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the eighteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twenty-third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom.« less

Publication Date:
Other Number(s):
mp-776733
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; Li3VF6; F-Li-V
OSTI Identifier:
1304410
DOI:
10.17188/1304410

Citation Formats

The Materials Project. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304410.
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States. doi:10.17188/1304410.
The Materials Project. 2020. "Materials Data on Li3VF6 by Materials Project". United States. doi:10.17188/1304410. https://www.osti.gov/servlets/purl/1304410. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304410,
title = {Materials Data on Li3VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.95–2.05 Å. In the second 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 1.94–2.04 Å. In the third 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 1.93–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the fifth 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 1.93–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Li–F bond distances ranging from 1.97–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. In the eighth 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 1.94–2.37 Å. In the ninth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Li–F bond distances ranging from 1.97–2.07 Å. In the tenth 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 1.93–2.40 Å. In the eleventh 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 1.95–2.05 Å. In the twelfth 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 1.94–2.03 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF5 trigonal bipyramids. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the eighteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twenty-third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom.},
doi = {10.17188/1304410},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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