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RESEARCH PRODUCT
Pbca-Type In2O3: The High-Pressure Post-Corundum phase at Room Temperature.
B. García-domeneJ. A. SansO. GomisF. J. ManjónH. M. OrtizD. ErrandoneaD. Santamaría-pérezD. Martínez-garcíaR. VilaplanaA. L. J. PereiraA. Morales-garcíaP. Rodríguez-hernándezA. MuñozC. PopescuA. Segurasubject
Phase transitionAnalytical chemistryInitio molecular-dynamicschemistry.chemical_elementCrystal structureAmbient-pressureSynchrotronAb initio quantum chemistry methodsMetastabilityPhase (matter)Total-Energy calculationsPhysical and Theoretical ChemistryPhase diagramOxideSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsRhombohedral IN2O3CrystallographyGeneral EnergyCrystal-structurechemistryFISICA APLICADATransitionDiffractionIndiumWave basis-setAmbient pressuredescription
High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3-II structure but on decreasing pressure Rh2O3-II-type In2O3 undergoes a transition to a previously unknown phase with Pbca space group which is isostructural to Rh2O3-III. On further decrease of pressure, we observed a phase transition to the metastable corundum-type In2O3 near room conditions. Recompression of the metastable corundum-type In2O3 at room temperature leads to a transition to the Rh2O3-III phase, thus showing that the Rh2O3-III phase is the post-corundum phase at room temperature. Our results are supported by theoretical ab initio calculations. Furthermore, they show that the Rh2O3-III phase could be present in other sesquioxides, thus prompting to a revision of the pressure-temperature phase diagrams of sesquioxides
year | journal | country | edition | language |
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2014-08-20 | The Journal of Physical Chemistry C |