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Main Title: Synthesis and characterization of metastable transition metal oxides and oxide nitrides
Author(s): Lüdtke, Tobias Clemens
Weber, Dominik
Schmidt, Alexander
Müller, Alexander
Reimann, Christoph
Becker, Nils
Bredow, Thomas
Dronskowski, Richard
Ressler, Thorsten
Lerch, Martin
Type: Article
Language Code: en
Is Part Of: 10.14279/depositonce-6027
Abstract: New routes to vanadium sesquioxide and tantalum oxide nitride (γ- and δ-phase) are presented. Phase pure V2O3 with bixbyite-type structure, a metastable polymorph, was obtained from vanadium fluoride hydrates at ~750 K. It crystallizes in the cubic crystal system in space group Ia3¯ with lattice parameter a=939.30(5) pm. The catalytical properties of the corresponding oxide nitride phases and their oxidation and reduction solid-state kinetics were investigated. The preparation of γ-TaON as a phase pure sample can be realized by ammonolysis of X-ray amorphous tantalum oxide precursors at 1073 K. This metastable tantalum oxide nitride crystallizes in the monoclinic VO2(B)-type structure in space group C2/m. The same precursors can be used to synthesize the δ-modification with an anatase-type structure at 1023 K. It crystallizes in the tetragonal crystal system in space group I41/amd. A maximum yield of 82 m % could be obtained. The fundamental band gaps of the synthesized and of other metastable TaON polymorphs were calculated from first principles using the GW method. The present results are compared to experimental data and to previous calculations at hybrid DFT level.
Issue Date: 2016
Date Available: 13-Dec-2017
DDC Class: 546 Anorganische Chemie
Subject(s): metastable compounds
solid state chemistry
Journal Title: Zeitschrift für Kristallographie - Crystalline Materials
Publisher: deGruyter
Publisher Place: Berlin
Volume: 232
Issue: 1-3, Feb. 2017
Publisher DOI: 10.1515/zkri-2016-1961
ISSN: 2194-4946
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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