Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering
The structure of the fluorite-related zirconium oxynitride Zr2ON2 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-M2O3) type. The high symmetry of the powder diffraction pattern does not allow us to ea...
| Үндсэн зохиолчид: | , , |
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| Формат: | Journal article |
| Хэл сонгох: | English |
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1999
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| _version_ | 1826292808986656768 |
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| author | Clarke, S Michie, C Rosseinsky, M |
| author_facet | Clarke, S Michie, C Rosseinsky, M |
| author_sort | Clarke, S |
| collection | OXFORD |
| description | The structure of the fluorite-related zirconium oxynitride Zr2ON2 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-M2O3) type. The high symmetry of the powder diffraction pattern does not allow us 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 favour 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 Ia3̄ (No. 206), with a = 10.13940(7) Åat 298 K and Z = 16. This symmetry and unit cell are retained at low temperatures (a = 10.1250(1) Å at 4.5 K). Partial oxidation reveals the existence of a phase with N2 molecules weakly bound and the stoichiometry ZrO2(N2)0.028(1). We also report the isostructural hafnium oxynitride Hf2ON2 (Ia3̄ with a= 10.0692(2) Å at 298 K as determined using laboratory X-ray diffraction data). © 1999 Academic Press. |
| first_indexed | 2024-03-07T03:20:25Z |
| format | Journal article |
| id | oxford-uuid:b73b00f5-a5a1-4ae1-94b4-3dca4d63bf15 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:20:25Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:b73b00f5-a5a1-4ae1-94b4-3dca4d63bf152022-03-27T04:47:01ZStructure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide orderingJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:b73b00f5-a5a1-4ae1-94b4-3dca4d63bf15EnglishSymplectic Elements at Oxford1999Clarke, SMichie, CRosseinsky, MThe structure of the fluorite-related zirconium oxynitride Zr2ON2 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-M2O3) type. The high symmetry of the powder diffraction pattern does not allow us 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 favour 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 Ia3̄ (No. 206), with a = 10.13940(7) Åat 298 K and Z = 16. This symmetry and unit cell are retained at low temperatures (a = 10.1250(1) Å at 4.5 K). Partial oxidation reveals the existence of a phase with N2 molecules weakly bound and the stoichiometry ZrO2(N2)0.028(1). We also report the isostructural hafnium oxynitride Hf2ON2 (Ia3̄ with a= 10.0692(2) Å at 298 K as determined using laboratory X-ray diffraction data). © 1999 Academic Press. |
| spellingShingle | Clarke, S Michie, C Rosseinsky, M Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title | Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title_full | Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title_fullStr | Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title_full_unstemmed | Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title_short | Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering |
| title_sort | structure of zr2on2 by neutron powder diffraction the absence of nitride oxide ordering |
| work_keys_str_mv | AT clarkes structureofzr2on2byneutronpowderdiffractiontheabsenceofnitrideoxideordering AT michiec structureofzr2on2byneutronpowderdiffractiontheabsenceofnitrideoxideordering AT rosseinskym structureofzr2on2byneutronpowderdiffractiontheabsenceofnitrideoxideordering |