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Title: Materials Data on H4C2O by Materials Project

Abstract

CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.

Publication Date:
Other Number(s):
mp-995219
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; H4C2O; C-H-O
OSTI Identifier:
1317037
DOI:
https://doi.org/10.17188/1317037

Citation Formats

The Materials Project. Materials Data on H4C2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317037.
The Materials Project. Materials Data on H4C2O by Materials Project. United States. doi:https://doi.org/10.17188/1317037
The Materials Project. 2020. "Materials Data on H4C2O by Materials Project". United States. doi:https://doi.org/10.17188/1317037. https://www.osti.gov/servlets/purl/1317037. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1317037,
title = {Materials Data on H4C2O by Materials Project},
author = {The Materials Project},
abstractNote = {CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.},
doi = {10.17188/1317037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}