Local order of orthorhombic weberite-type Y3TaO7 as determined by neutron total scattering and density functional theory calculations✰

Autor: Jörg Neuefeind, Maik Lang, Igor M. Gussev, Rodney C. Ewing, Fuxiang Zhang, Eric C. O'Quinn, Gianguido Baldinozzi
Přispěvatelé: The University of Tennessee [Knoxville], Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Oak Ridge National Laboratory [Oak Ridge] (ORNL), UT-Battelle, LLC, Department of Geological Sciences [Stanford] (GS), Stanford EARTH, Stanford University-Stanford University
Rok vydání: 2020
Předmět:
Materials science
Polymers and Plastics
Neutron diffraction
Pair distribution function analysis
02 engineering and technology
01 natural sciences
Molecular physics
0103 physical sciences
[CHIM.CRIS]Chemical Sciences/Cristallography
Neutron
Rare-earth
010302 applied physics
Scattering
Metals and Alloys
Pair distribution function
Space group
[CHIM.MATE]Chemical Sciences/Material chemistry
Crystalline oxides
021001 nanoscience & nanotechnology
Electronic
Optical and Magnetic Materials
Density functional theory
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Ceramics and Composites
Orthorhombic crystal system
[PHYS.COND.CM-SCE]Physics [physics]/Condensed Matter [cond-mat]/Strongly Correlated Electrons [cond-mat.str-el]
0210 nano-technology
Stoichiometry
Zdroj: Acta Materialia
Acta Materialia, Elsevier, In press, ⟨10.1016/j.actamat.2020.07.005⟩
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2020.07.005
Popis: International audience; Weberite-type oxides are a family of oxides with A3BO7 stoichiometry that can adopt different space groups depending on chemical composition. There is a discrepancy in previous studies as to whether Y3TaO7 is the orthorhombic C2221 or the Ccmm space group. Here, we describe the short- and long-range structural properties of weberite-type Y3TaO7 using neutron total scattering data, which has a high sensitivity to the oxygen sublattice. Simultaneous analysis of both short- and long-range structural data via conventional Rietveld and small box modelling demonstrates that Y3TaO7 is best modeled as C2221. While the Ccmm describes equally well the long-range structure, pair distribution function analysis revealed that the local atomic configuration can be best modelled as C2221. This is corroborated by first-principles calculations that confirm the energetic preference of the C2221 over Ccmm. Neutron total scattering data are reported for the first time for the Y3TaO7 weberite-type ceramics.
Databáze: OpenAIRE
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