U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H(CO)2 by Materials Project
Abstract
H(CO)2 crystallizes in the monoclinic P2_1/m 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.
- Publication Date:
- Other Number(s):
- mp-23680
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-H-O; H(CO)2; crystal structure
- OSTI Identifier:
- 1199657
- DOI:
- https://doi.org/10.17188/1199657
Citation Formats
Materials Data on H(CO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199657.
Materials Data on H(CO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199657
2020.
"Materials Data on H(CO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199657. https://www.osti.gov/servlets/purl/1199657. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1199657,
title = {Materials Data on H(CO)2 by Materials Project},
abstractNote = {H(CO)2 crystallizes in the monoclinic P2_1/m 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 = {10.17188/1199657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}