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Title: Materials Data on Li2V3O8 by Materials Project

Abstract

Li2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (2.06 Å) Li–O bond length. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ andmore » one V+4.67+ atom.« less

Publication Date:
Other Number(s):
mp-770899
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; Li2V3O8; Li-O-V
OSTI Identifier:
1300169
DOI:
https://doi.org/10.17188/1300169

Citation Formats

The Materials Project. Materials Data on Li2V3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300169.
The Materials Project. Materials Data on Li2V3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1300169
The Materials Project. 2020. "Materials Data on Li2V3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1300169. https://www.osti.gov/servlets/purl/1300169. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300169,
title = {Materials Data on Li2V3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (2.06 Å) Li–O bond length. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.67+ atom.},
doi = {10.17188/1300169},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}