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Title: Materials Data on Li2VF6 by Materials Project

Abstract

Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the fourth Li1+ site, Li1+ is bondedmore » to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–F bond distances ranging from 1.86–1.93 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share edges with six LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.87–1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.« less

Publication Date:
Other Number(s):
mp-777529
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; Li2VF6; F-Li-V
OSTI Identifier:
1305157
DOI:
10.17188/1305157

Citation Formats

The Materials Project. Materials Data on Li2VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305157.
The Materials Project. Materials Data on Li2VF6 by Materials Project. United States. doi:10.17188/1305157.
The Materials Project. 2020. "Materials Data on Li2VF6 by Materials Project". United States. doi:10.17188/1305157. https://www.osti.gov/servlets/purl/1305157. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1305157,
title = {Materials Data on Li2VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–F bond distances ranging from 1.86–1.93 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share edges with six LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.87–1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.},
doi = {10.17188/1305157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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