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Title: Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 6–66°. There is one shorter (1.83 Å) and four longer (2.11 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.86 Å) and two longer (2.04 Å) Li–F bond length. 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 two equivalent VF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedgemore » with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.91–2.00 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 two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two V3+ atoms.« less

Publication Date:
Other Number(s):
mp-777807
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; Li2VF5; F-Li-V
OSTI Identifier:
1305306
DOI:
10.17188/1305306

Citation Formats

The Materials Project. Materials Data on Li2VF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305306.
The Materials Project. Materials Data on Li2VF5 by Materials Project. United States. doi:10.17188/1305306.
The Materials Project. 2020. "Materials Data on Li2VF5 by Materials Project". United States. doi:10.17188/1305306. https://www.osti.gov/servlets/purl/1305306. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305306,
title = {Materials Data on Li2VF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 6–66°. There is one shorter (1.83 Å) and four longer (2.11 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.86 Å) and two longer (2.04 Å) Li–F bond length. 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 two equivalent VF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.91–2.00 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 two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two V3+ atoms.},
doi = {10.17188/1305306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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