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Title: Materials Data on LiH2SO4 by Materials Project

Abstract

LiH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiH2SO4 ribbons oriented in the (1, 0, 0) direction. Li is bonded to five O atoms to form corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Li and two H atoms to form distorted corner-sharing OLi2H2 tetrahedra. In themore » second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one S atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24446
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; LiH2SO4; H-Li-O-S
OSTI Identifier:
1200101
DOI:
https://doi.org/10.17188/1200101

Citation Formats

The Materials Project. Materials Data on LiH2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200101.
The Materials Project. Materials Data on LiH2SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1200101
The Materials Project. 2020. "Materials Data on LiH2SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1200101. https://www.osti.gov/servlets/purl/1200101. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1200101,
title = {Materials Data on LiH2SO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiH2SO4 ribbons oriented in the (1, 0, 0) direction. Li is bonded to five O atoms to form corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Li and two H atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one S atom.},
doi = {10.17188/1200101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}