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Title: Materials Data on PNO by Materials Project

Abstract

PON1 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PON1 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.74 Å. In the second P5+ site, P5+ is bonded in a single-bond geometry to one N3- atom. The P–N bond length is 2.47 Å. In the third P5+ site, P5+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.72 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.36 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.94 Å) N–O bond length. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.25 Å. Theremore » are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two N3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675742
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; PNO; N-O-P
OSTI Identifier:
1282819
DOI:
https://doi.org/10.17188/1282819

Citation Formats

The Materials Project. Materials Data on PNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282819.
The Materials Project. Materials Data on PNO by Materials Project. United States. doi:https://doi.org/10.17188/1282819
The Materials Project. 2020. "Materials Data on PNO by Materials Project". United States. doi:https://doi.org/10.17188/1282819. https://www.osti.gov/servlets/purl/1282819. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1282819,
title = {Materials Data on PNO by Materials Project},
author = {The Materials Project},
abstractNote = {PON1 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PON1 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.74 Å. In the second P5+ site, P5+ is bonded in a single-bond geometry to one N3- atom. The P–N bond length is 2.47 Å. In the third P5+ site, P5+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.72 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.36 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.94 Å) N–O bond length. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two N3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1282819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}