Materials Data on H2C3 by Materials Project
Abstract
C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-995217
- 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; H2C3; C-H
- OSTI Identifier:
- 1317035
- DOI:
- https://doi.org/10.17188/1317035
Citation Formats
The Materials Project. Materials Data on H2C3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317035.
The Materials Project. Materials Data on H2C3 by Materials Project. United States. doi:https://doi.org/10.17188/1317035
The Materials Project. 2020.
"Materials Data on H2C3 by Materials Project". United States. doi:https://doi.org/10.17188/1317035. https://www.osti.gov/servlets/purl/1317035. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1317035,
title = {Materials Data on H2C3 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.},
doi = {10.17188/1317035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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