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Title: Materials Data on LiV2O5 by Materials Project

Abstract

LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent VO5 trigonal bipyramids, and edges with four equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627993
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; LiV2O5; Li-O-V
OSTI Identifier:
1278898
DOI:
10.17188/1278898

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiV2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278898.
Persson, Kristin, & Project, Materials. Materials Data on LiV2O5 by Materials Project. United States. doi:10.17188/1278898.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiV2O5 by Materials Project". United States. doi:10.17188/1278898. https://www.osti.gov/servlets/purl/1278898. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278898,
title = {Materials Data on LiV2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent VO5 trigonal bipyramids, and edges with four equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra.},
doi = {10.17188/1278898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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