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Title: Materials Data on PH14C4NO4 by Materials Project

Abstract

N(CH3)4H2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two dimethylazanium molecules; eight methane molecules; and one C2P2NH10O8 ribbon oriented in the (1, 0, 0) direction. In the C2P2NH10O8 ribbon, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, 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. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are ten inequivalent H1+ sites. In the firstmore » H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. 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. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203912
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; PH14C4NO4; C-H-N-O-P
OSTI Identifier:
1654146
DOI:
https://doi.org/10.17188/1654146

Citation Formats

The Materials Project. Materials Data on PH14C4NO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654146.
The Materials Project. Materials Data on PH14C4NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1654146
The Materials Project. 2019. "Materials Data on PH14C4NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1654146. https://www.osti.gov/servlets/purl/1654146. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654146,
title = {Materials Data on PH14C4NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {N(CH3)4H2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two dimethylazanium molecules; eight methane molecules; and one C2P2NH10O8 ribbon oriented in the (1, 0, 0) direction. In the C2P2NH10O8 ribbon, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, 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. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. 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. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1654146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}