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Title: Materials Data on PH12C3N6O5F by Materials Project

Abstract

(C2N4H7O)3H2OP2H(O3F)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three ureidodiaminomethylium molecules, one water molecule, and one P2H(O3F)2 cluster. In the P2H(O3F)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are six 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 distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In themore » 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 single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1199154
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; PH12C3N6O5F; C-F-H-N-O-P
OSTI Identifier:
1677791
DOI:
https://doi.org/10.17188/1677791

Citation Formats

The Materials Project. Materials Data on PH12C3N6O5F by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677791.
The Materials Project. Materials Data on PH12C3N6O5F by Materials Project. United States. doi:https://doi.org/10.17188/1677791
The Materials Project. 2019. "Materials Data on PH12C3N6O5F by Materials Project". United States. doi:https://doi.org/10.17188/1677791. https://www.osti.gov/servlets/purl/1677791. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677791,
title = {Materials Data on PH12C3N6O5F by Materials Project},
author = {The Materials Project},
abstractNote = {(C2N4H7O)3H2OP2H(O3F)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three ureidodiaminomethylium molecules, one water molecule, and one P2H(O3F)2 cluster. In the P2H(O3F)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are six 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 distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ 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 single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1677791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}