U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H5CNO3 by Materials Project
Abstract
NH4HCO3 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight ammonium molecules and four HCO3 ribbons oriented in the (0, 1, 0) direction. In each HCO3 ribbon, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-560121
- 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; H5CNO3; C-H-N-O
- OSTI Identifier:
- 1271274
- DOI:
- https://doi.org/10.17188/1271274
Citation Formats
The Materials Project. Materials Data on H5CNO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271274.
The Materials Project. Materials Data on H5CNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1271274
The Materials Project. 2020.
"Materials Data on H5CNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1271274. https://www.osti.gov/servlets/purl/1271274. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1271274,
title = {Materials Data on H5CNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NH4HCO3 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight ammonium molecules and four HCO3 ribbons oriented in the (0, 1, 0) direction. In each HCO3 ribbon, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1271274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}