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Title: Materials Data on Li2V2F7 by Materials Project

Abstract

Li2V2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent VF7 pentagonal bipyramids and an edgeedge with one VF7 pentagonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.64 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of V–F bond distances ranging from 2.08–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V+2.50+more » atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-849541
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2V2F7; F-Li-V
OSTI Identifier:
1308328
DOI:
https://doi.org/10.17188/1308328

Citation Formats

The Materials Project. Materials Data on Li2V2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308328.
The Materials Project. Materials Data on Li2V2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1308328
The Materials Project. 2020. "Materials Data on Li2V2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1308328. https://www.osti.gov/servlets/purl/1308328. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308328,
title = {Materials Data on Li2V2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent VF7 pentagonal bipyramids and an edgeedge with one VF7 pentagonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.64 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of V–F bond distances ranging from 2.08–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.50+ atoms.},
doi = {10.17188/1308328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}