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Title: Materials Data on LiV2F9 by Materials Project

Abstract

LiV2F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°.more » There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of V–F bond distances ranging from 1.81–2.00 Å. There are eighteen 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 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 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 one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-767723
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; LiV2F9; F-Li-V
OSTI Identifier:
1297830
DOI:
10.17188/1297830

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiV2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297830.
Persson, Kristin, & Project, Materials. Materials Data on LiV2F9 by Materials Project. United States. doi:10.17188/1297830.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiV2F9 by Materials Project". United States. doi:10.17188/1297830. https://www.osti.gov/servlets/purl/1297830. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1297830,
title = {Materials Data on LiV2F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiV2F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of V–F bond distances ranging from 1.81–2.00 Å. There are eighteen 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 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 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 one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms.},
doi = {10.17188/1297830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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