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Title: Materials Data on H2CSO4 by Materials Project

Abstract

CH2SO4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2SO4 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form CH2O2 tetrahedra that share corners with two equivalent SO4 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH2O2 tetrahedra. There is two shorter (1.42 Å) and two longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

Publication Date:
Other Number(s):
mp-995221
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; H2CSO4; C-H-O-S
OSTI Identifier:
1317039
DOI:
https://doi.org/10.17188/1317039

Citation Formats

The Materials Project. Materials Data on H2CSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317039.
The Materials Project. Materials Data on H2CSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1317039
The Materials Project. 2020. "Materials Data on H2CSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1317039. https://www.osti.gov/servlets/purl/1317039. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1317039,
title = {Materials Data on H2CSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CH2SO4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2SO4 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form CH2O2 tetrahedra that share corners with two equivalent SO4 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH2O2 tetrahedra. There is two shorter (1.42 Å) and two longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1317039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}