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Title: Materials Data on H(CO)2 by Materials Project

Abstract

H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 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 C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

Authors:
Publication Date:
Other Number(s):
mp-675784
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; H(CO)2; C-H-O
OSTI Identifier:
1282844
DOI:
https://doi.org/10.17188/1282844

Citation Formats

The Materials Project. Materials Data on H(CO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282844.
The Materials Project. Materials Data on H(CO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282844
The Materials Project. 2020. "Materials Data on H(CO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282844. https://www.osti.gov/servlets/purl/1282844. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282844,
title = {Materials Data on H(CO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 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 C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.},
doi = {10.17188/1282844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}