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Title: Materials Data on Li2V2(SO4)3 by Materials Project

Abstract

Li2V2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.12–2.25 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–40°. There is two shorter (1.46 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of S–O bond distances ranging from 1.46–1.50more » Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S4+ atom.« less

Publication Date:
Other Number(s):
mp-770191
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; Li2V2(SO4)3; Li-O-S-V
OSTI Identifier:
1299575
DOI:
10.17188/1299575

Citation Formats

The Materials Project. Materials Data on Li2V2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299575.
The Materials Project. Materials Data on Li2V2(SO4)3 by Materials Project. United States. doi:10.17188/1299575.
The Materials Project. 2020. "Materials Data on Li2V2(SO4)3 by Materials Project". United States. doi:10.17188/1299575. https://www.osti.gov/servlets/purl/1299575. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299575,
title = {Materials Data on Li2V2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.12–2.25 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–40°. There is two shorter (1.46 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S4+ atom.},
doi = {10.17188/1299575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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