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Title: Materials Data on H2CO2 by Materials Project

Abstract

CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CH2O2 ribbons oriented in the (-1, 1, 0) direction. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–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 C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558412
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; H2CO2; C-H-O
OSTI Identifier:
1270326
DOI:
10.17188/1270326

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H2CO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270326.
Persson, Kristin, & Project, Materials. Materials Data on H2CO2 by Materials Project. United States. doi:10.17188/1270326.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H2CO2 by Materials Project". United States. doi:10.17188/1270326. https://www.osti.gov/servlets/purl/1270326. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270326,
title = {Materials Data on H2CO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CH2O2 ribbons oriented in the (-1, 1, 0) direction. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–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 C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom.},
doi = {10.17188/1270326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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