U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H5C2NO4 by Materials Project
Abstract
C2H5NO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.
- Publication Date:
- Other Number(s):
- mp-601210
- 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-N-O; H5C2NO4; crystal structure
- OSTI Identifier:
- 1272580
- DOI:
- https://doi.org/10.17188/1272580
Citation Formats
Materials Data on H5C2NO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272580.
Materials Data on H5C2NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1272580
2020.
"Materials Data on H5C2NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1272580. https://www.osti.gov/servlets/purl/1272580. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1272580,
title = {Materials Data on H5C2NO4 by Materials Project},
abstractNote = {C2H5NO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.},
doi = {10.17188/1272580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}