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Title: Materials Data on LiV3O8 by Materials Project

Abstract

LiV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.14 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.68–2.26 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tiltmore » angles are 9°. There are a spread of V–O bond distances ranging from 1.67–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763344
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; LiV3O8; Li-O-V
OSTI Identifier:
1293427
DOI:
10.17188/1293427

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiV3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293427.
Persson, Kristin, & Project, Materials. Materials Data on LiV3O8 by Materials Project. United States. doi:10.17188/1293427.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiV3O8 by Materials Project". United States. doi:10.17188/1293427. https://www.osti.gov/servlets/purl/1293427. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1293427,
title = {Materials Data on LiV3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.14 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.68–2.26 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.67–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms.},
doi = {10.17188/1293427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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