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Title: Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 1.84–2.06 Å. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and 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 equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-767672
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:
1297787
DOI:
10.17188/1297787

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiVF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297787.
Persson, Kristin, & Project, Materials. Materials Data on LiVF5 by Materials Project. United States. doi:10.17188/1297787.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiVF5 by Materials Project". United States. doi:10.17188/1297787. https://www.osti.gov/servlets/purl/1297787. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297787,
title = {Materials Data on LiVF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 1.84–2.06 Å. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and 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 equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.},
doi = {10.17188/1297787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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