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Title: Materials Data on PH9C(NO)4 by Materials Project

Abstract

CN4H7H2PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two aminoguanidinium molecules and one H2PO4 sheet oriented in the (0, 0, 1) direction. In the H2PO4 sheet, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. 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 (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees 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 120more » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555108
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PH9C(NO)4; C-H-N-O-P
OSTI Identifier:
1268635
DOI:
10.17188/1268635

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PH9C(NO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268635.
Persson, Kristin, & Project, Materials. Materials Data on PH9C(NO)4 by Materials Project. United States. doi:10.17188/1268635.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PH9C(NO)4 by Materials Project". United States. doi:10.17188/1268635. https://www.osti.gov/servlets/purl/1268635. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1268635,
title = {Materials Data on PH9C(NO)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CN4H7H2PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two aminoguanidinium molecules and one H2PO4 sheet oriented in the (0, 0, 1) direction. In the H2PO4 sheet, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. 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 (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees 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 = {10.17188/1268635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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