Nonstoichiometry in Bixbyite-Type Vanadium Sesquioxide
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Abstract
Recently, a metastable bixbyite-type polymorph of vanadium sesquioxide V2O3 has been synthesized from vanadium trifluoride. During the preparation, a very low oxygen partial pressure was necessary to prevent oxidation to higher valent vanadium oxides. In order to provide a quantitative description of the oxidation process, periodic quantum-chemical calculations at density-functional theory level were performed to study the thermodynamics of oxygen incorporation into bixbyite-type V2O3. Different defect structures for nonstoichiometric phases with the general composition V2O3+x are discussed, obtained either by removing single atoms from their respective lattice positions or by introducing additional atoms into empty lattice sites. We show that the stoichiometric phase is likely to incorporate excess oxygen into the empty 16c Wyckoff position under ambient pressure. Taking into account the equilibrium of nonstoichiometric phases with the gas phase, we arrive at an estimate of 10–17 bar for the oxygen partial pressure as the upper limit for stabilizing the stoichiometric phase under reaction conditions.
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