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Title: Materials Data on Li2SO4 by Materials Project

Abstract

Li2SO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-558382
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; Li2SO4; Li-O-S
OSTI Identifier:
1270313
DOI:
https://doi.org/10.17188/1270313

Citation Formats

The Materials Project. Materials Data on Li2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270313.
The Materials Project. Materials Data on Li2SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1270313
The Materials Project. 2020. "Materials Data on Li2SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1270313. https://www.osti.gov/servlets/purl/1270313. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270313,
title = {Materials Data on Li2SO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2SO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom.},
doi = {10.17188/1270313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}