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Title: Materials Data on P6N7ClO19 by Materials Project

Abstract

N2(P3N3O10)2(P3N3O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one P3N3O10 cluster, and one P3N3O9Cl cluster. In the P3N3O10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.68 Å. There are three inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.82 Å) N–O bond length. In the second N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. In the third N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. Themore » N–O bond length is 1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the P3N3O9Cl cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.64 Å. There are three inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The N–O bond length is 1.43 Å. The N–Cl bond length is 1.69 Å. In the second N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. In the third N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 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 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. Cl1- is bonded in a single-bond geometry to one N+1.29+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212728
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; P6N7ClO19; Cl-N-O-P
OSTI Identifier:
1720022
DOI:
https://doi.org/10.17188/1720022

Citation Formats

The Materials Project. Materials Data on P6N7ClO19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1720022.
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The Materials Project. Materials Data on P6N7ClO19 by Materials Project. United States. doi:https://doi.org/10.17188/1720022
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The Materials Project. 2019. "Materials Data on P6N7ClO19 by Materials Project". United States. doi:https://doi.org/10.17188/1720022. https://www.osti.gov/servlets/purl/1720022. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1720022,
title = {Materials Data on P6N7ClO19 by Materials Project},
author = {The Materials Project},
abstractNote = {N2(P3N3O10)2(P3N3O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one P3N3O10 cluster, and one P3N3O9Cl cluster. In the P3N3O10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.68 Å. There are three inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.82 Å) N–O bond length. In the second N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. In the third N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+1.29+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the P3N3O9Cl cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.64 Å. There are three inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The N–O bond length is 1.43 Å. The N–Cl bond length is 1.69 Å. In the second N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. In the third N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 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 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+1.29+ atom. Cl1- is bonded in a single-bond geometry to one N+1.29+ atom.},
doi = {10.17188/1720022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1720022
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