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Title: Materials Data on Li4V2C4SO16 by Materials Project

Abstract

Li4V2C4SO16 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.16–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 2.25–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 60–61°. There are a spread of Li–O bond distances ranging from 2.24–2.37 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six LiO6 octahedra. All S–O bond lengths are 1.50 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one S2+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-769578
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; Li4V2C4SO16; C-Li-O-S-V
OSTI Identifier:
1298911
DOI:
10.17188/1298911

Citation Formats

The Materials Project. Materials Data on Li4V2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298911.
The Materials Project. Materials Data on Li4V2C4SO16 by Materials Project. United States. doi:10.17188/1298911.
The Materials Project. 2020. "Materials Data on Li4V2C4SO16 by Materials Project". United States. doi:10.17188/1298911. https://www.osti.gov/servlets/purl/1298911. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298911,
title = {Materials Data on Li4V2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4V2C4SO16 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.16–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 2.25–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 2.24–2.37 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six LiO6 octahedra. All S–O bond lengths are 1.50 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one S2+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom.},
doi = {10.17188/1298911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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