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Title: Materials Data on LiHSO4 by Materials Project

Abstract

LiHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ 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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643458
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; LiHSO4; H-Li-O-S
OSTI Identifier:
1280318
DOI:
10.17188/1280318

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiHSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280318.
Persson, Kristin, & Project, Materials. Materials Data on LiHSO4 by Materials Project. United States. doi:10.17188/1280318.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiHSO4 by Materials Project". United States. doi:10.17188/1280318. https://www.osti.gov/servlets/purl/1280318. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1280318,
title = {Materials Data on LiHSO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ 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.},
doi = {10.17188/1280318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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