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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 six 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 1.90–2.17 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 1.90–2.17 Å. In the third 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 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometrymore » to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.96–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar 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 T-shaped geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped 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 distorted T-shaped geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two 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 T-shaped geometry to two Li1+ and one V3+ atom.« less

Publication Date:
Other Number(s):
mp-767671
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:
1297786
DOI:
https://doi.org/10.17188/1297786

Citation Formats

The Materials Project. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297786.
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States. doi:https://doi.org/10.17188/1297786
The Materials Project. 2020. "Materials Data on Li3VF6 by Materials Project". United States. doi:https://doi.org/10.17188/1297786. https://www.osti.gov/servlets/purl/1297786. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297786,
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 six 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 1.90–2.17 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 1.90–2.17 Å. In the third 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 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth 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 1.92–2.00 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.96–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar 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 T-shaped geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped 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 distorted T-shaped geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two 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 T-shaped geometry to two Li1+ and one V3+ atom.},
doi = {10.17188/1297786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}