U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PH9C2N4O5 by Materials Project
Abstract
C2N4H7OH2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ureidodiaminomethylium molecules and one H2PO4 ribbon oriented in the (0, 0, 1) direction. In the H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bentmore »
- Publication Date:
- Other Number(s):
- mp-707958
- 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-P; PH9C2N4O5; crystal structure
- OSTI Identifier:
- 1286525
- DOI:
- https://doi.org/10.17188/1286525
Citation Formats
Materials Data on PH9C2N4O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286525.
Materials Data on PH9C2N4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1286525
2020.
"Materials Data on PH9C2N4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1286525. https://www.osti.gov/servlets/purl/1286525. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1286525,
title = {Materials Data on PH9C2N4O5 by Materials Project},
abstractNote = {C2N4H7OH2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ureidodiaminomethylium molecules and one H2PO4 ribbon oriented in the (0, 0, 1) direction. In the H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1286525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}