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Title: Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are amore » spread of Li–F bond distances ranging from 1.86–1.96 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the sixteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.03 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.01 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.89–2.04 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one 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 bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1177798
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:
1654672
DOI:
https://doi.org/10.17188/1654672

Citation Formats

The Materials Project. Materials Data on Li2VF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654672.
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The Materials Project. Materials Data on Li2VF5 by Materials Project. United States. doi:https://doi.org/10.17188/1654672
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The Materials Project. 2020. "Materials Data on Li2VF5 by Materials Project". United States. doi:https://doi.org/10.17188/1654672. https://www.osti.gov/servlets/purl/1654672. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1654672,
title = {Materials Data on Li2VF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.96 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the fifteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. In the sixteenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–F bond distances ranging from 1.86–1.95 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.92–2.03 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–F bond distances ranging from 1.92–2.01 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.89–2.04 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one 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 bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the twenty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.},
doi = {10.17188/1654672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1654672
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