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Title: Materials Data on PH6CNO3 by Materials Project

Abstract

CH3OP(O)OHNH2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CH3OP(O)OHNH2 ribbons oriented in the (0, 1, 0) direction. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are six 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 single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bondmore » geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 single-bond geometry to one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542745
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; PH6CNO3; C-H-N-O-P
OSTI Identifier:
1266657
DOI:
10.17188/1266657

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PH6CNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266657.
Persson, Kristin, & Project, Materials. Materials Data on PH6CNO3 by Materials Project. United States. doi:10.17188/1266657.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PH6CNO3 by Materials Project". United States. doi:10.17188/1266657. https://www.osti.gov/servlets/purl/1266657. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266657,
title = {Materials Data on PH6CNO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CH3OP(O)OHNH2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CH3OP(O)OHNH2 ribbons oriented in the (0, 1, 0) direction. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are six 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 single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 single-bond geometry to one P5+ atom.},
doi = {10.17188/1266657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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