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:
- Publication Date:
- Other Number(s):
- mp-558412
- 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; H2CO2; C-H-O
- OSTI Identifier:
- 1270326
- DOI:
- https://doi.org/10.17188/1270326
Citation Formats
The Materials Project. Materials Data on H2CO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270326.
The Materials Project. Materials Data on H2CO2 by Materials Project. United States. doi:https://doi.org/10.17188/1270326
The Materials Project. 2020.
"Materials Data on H2CO2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}