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Title: Structure of Zr[sub 2]ON[sub 2] by neutron powder diffraction: The absence of nitride-oxide ordering

Abstract

The structure of the fluorite-related zirconium oxynitride Zr[sub 2]ON[sub 2] has been refined against a combination of laboratory X-ray and time of flight neutron powder diffraction data. The structure is of the bixbyite (C-M[sub 2]O[sub 3]) type. The high symmetry of the powder diffraction pattern does not allow one to easily distinguish between fully ordered, fully disordered, or partially ordered anion models. However, Rietveld refinements against both high and medium resolution neutron powder diffraction data clearly favor a statistical distribution of oxide and nitride anions over a single crystallographic site which is contrary to the predictions of previous calculations. The space group is Ia[bar 3] (No 206), with a = 10.13940(7) [angstrom] at 298 K and Z = 16. This symmetry and unit cell are retained at low temperatures (a = 10.1250(1) [angstrom] at 4.5 K). Partial oxidation reveals the existence of a phase with N[sub 2] molecules weakly bound and the stoichiometry ZrO[sub 2](N[sub 2])[sub 0.028(1)]. The authors also report the isostructural hafnium oxynitride Hf[sub 2]ON[sub 2] (Ia[bar 3] with a = 10.0692(2) [angstrom] at 298 K as determined using laboratory X-ray diffraction data).

Authors:
 [1]; ;  [2]
  1. (Univ. of Exeter (United Kingdom). School of Chemistry)
  2. (Univ. of Oxford (United Kingdom). Inorganic Chemistry Lab.)
Publication Date:
OSTI Identifier:
6109012
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 146:2; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL MODELS; CRYSTAL STRUCTURE; EXPERIMENTAL DATA; LATTICE PARAMETERS; NEUTRON DIFFRACTION; SOLID SOLUTIONS; X-RAY DIFFRACTION; ZIRCONIUM NITRIDES; ZIRCONIUM OXIDES; CHALCOGENIDES; COHERENT SCATTERING; DATA; DIFFRACTION; DISPERSIONS; INFORMATION; MATHEMATICAL MODELS; MIXTURES; NITRIDES; NITROGEN COMPOUNDS; NUMERICAL DATA; OXIDES; OXYGEN COMPOUNDS; PNICTIDES; SCATTERING; SOLUTIONS; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS; 360202* - Ceramics, Cermets, & Refractories- Structure & Phase Studies

Citation Formats

Clarke, S.J., Michie, C.W., and Rosseinsky, M.J. Structure of Zr[sub 2]ON[sub 2] by neutron powder diffraction: The absence of nitride-oxide ordering. United States: N. p., 1999. Web. doi:10.1006/jssc.1999.8372.
Clarke, S.J., Michie, C.W., & Rosseinsky, M.J. Structure of Zr[sub 2]ON[sub 2] by neutron powder diffraction: The absence of nitride-oxide ordering. United States. doi:10.1006/jssc.1999.8372.
Clarke, S.J., Michie, C.W., and Rosseinsky, M.J. Wed . "Structure of Zr[sub 2]ON[sub 2] by neutron powder diffraction: The absence of nitride-oxide ordering". United States. doi:10.1006/jssc.1999.8372.
@article{osti_6109012,
title = {Structure of Zr[sub 2]ON[sub 2] by neutron powder diffraction: The absence of nitride-oxide ordering},
author = {Clarke, S.J. and Michie, C.W. and Rosseinsky, M.J.},
abstractNote = {The structure of the fluorite-related zirconium oxynitride Zr[sub 2]ON[sub 2] has been refined against a combination of laboratory X-ray and time of flight neutron powder diffraction data. The structure is of the bixbyite (C-M[sub 2]O[sub 3]) type. The high symmetry of the powder diffraction pattern does not allow one to easily distinguish between fully ordered, fully disordered, or partially ordered anion models. However, Rietveld refinements against both high and medium resolution neutron powder diffraction data clearly favor a statistical distribution of oxide and nitride anions over a single crystallographic site which is contrary to the predictions of previous calculations. The space group is Ia[bar 3] (No 206), with a = 10.13940(7) [angstrom] at 298 K and Z = 16. This symmetry and unit cell are retained at low temperatures (a = 10.1250(1) [angstrom] at 4.5 K). Partial oxidation reveals the existence of a phase with N[sub 2] molecules weakly bound and the stoichiometry ZrO[sub 2](N[sub 2])[sub 0.028(1)]. The authors also report the isostructural hafnium oxynitride Hf[sub 2]ON[sub 2] (Ia[bar 3] with a = 10.0692(2) [angstrom] at 298 K as determined using laboratory X-ray diffraction data).},
doi = {10.1006/jssc.1999.8372},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 146:2,
place = {United States},
year = {1999},
month = {9}
}