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Title: Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two LiVF5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second 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 1.86–1.92 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.78–2.02 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.77–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bondedmore » in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.« less

Publication Date:
Other Number(s):
mp-765895
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; LiVF5; F-Li-V
OSTI Identifier:
1296396
DOI:
10.17188/1296396

Citation Formats

The Materials Project. Materials Data on LiVF5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1296396.
The Materials Project. Materials Data on LiVF5 by Materials Project. United States. doi:10.17188/1296396.
The Materials Project. 2017. "Materials Data on LiVF5 by Materials Project". United States. doi:10.17188/1296396. https://www.osti.gov/servlets/purl/1296396. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1296396,
title = {Materials Data on LiVF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVF5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two LiVF5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second 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 1.86–1.92 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.78–2.02 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–F bond distances ranging from 1.77–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.},
doi = {10.17188/1296396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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