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Title: Materials Data on H2C3O4 by Materials Project

Abstract

C3H2O4 crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of four 1,3-dioxolane-4,5-dione molecules. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559232
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; H2C3O4; C-H-O
OSTI Identifier:
1270733
DOI:
10.17188/1270733

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H2C3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270733.
Persson, Kristin, & Project, Materials. Materials Data on H2C3O4 by Materials Project. United States. doi:10.17188/1270733.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H2C3O4 by Materials Project". United States. doi:10.17188/1270733. https://www.osti.gov/servlets/purl/1270733. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270733,
title = {Materials Data on H2C3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3H2O4 crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of four 1,3-dioxolane-4,5-dione molecules. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.},
doi = {10.17188/1270733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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