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Title: Materials Data on Li2H4(SO4)3 by Materials Project

Abstract

Li2H4(SO4)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are six inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-720254
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2H4(SO4)3; H-Li-O-S
OSTI Identifier:
1287130
DOI:
https://doi.org/10.17188/1287130

Citation Formats

The Materials Project. Materials Data on Li2H4(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287130.
The Materials Project. Materials Data on Li2H4(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1287130
The Materials Project. 2020. "Materials Data on Li2H4(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1287130. https://www.osti.gov/servlets/purl/1287130. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287130,
title = {Materials Data on Li2H4(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2H4(SO4)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.},
doi = {10.17188/1287130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}