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Title: Materials Data on PNO by Materials Project

Abstract

PON1 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the third P5+ site, P5+ is bonded to one N3- and three O2- atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.55 Å. All P–O bond lengths are 1.58 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.59 Å) and one longer (1.66 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to two N3- and twomore » O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. The P–O bond length is 1.64 Å. In the seventh P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.64 Å. In the eighth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 150 degrees geometry to two P5+ atoms. 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 distorted bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36779
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; PNO; N-O-P
OSTI Identifier:
1207227
DOI:
10.17188/1207227

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207227.
Persson, Kristin, & Project, Materials. Materials Data on PNO by Materials Project. United States. doi:10.17188/1207227.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PNO by Materials Project". United States. doi:10.17188/1207227. https://www.osti.gov/servlets/purl/1207227. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207227,
title = {Materials Data on PNO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PON1 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the third P5+ site, P5+ is bonded to one N3- and three O2- atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.55 Å. All P–O bond lengths are 1.58 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.59 Å) and one longer (1.66 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. The P–O bond length is 1.64 Å. In the seventh P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.64 Å. In the eighth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 150 degrees geometry to two P5+ atoms. 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 distorted bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1207227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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