Published March 2021 | Version v1
Journal article Metadata-only

The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis

Creators

  • 1. Department of Chemistry, Oregon State University, Corvallis, OR, 97331 (United States)
  • 2. Oak Ridge National Laboratory, Neutron Scattering Division, Oak Ridge, TN, 37831 (United States)
  • 3. School of Chemical, Biological, and Environmental Engineering, Oregon State University, Corvallis, OR, 97331 (United States)
  • 4. Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4 (Canada)

Description

Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO3-like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO6 octahedra in cubic symmetry. The local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.materresbull.2020.111124

Additional details

Identifiers

DOI
10.1016/j.materresbull.2020.111124;
PII
S0025540820316056;

Publishing Information

Journal Title
Materials Research Bulletin
Journal Volume
135
Journal Page Range
vp.
ISSN
0025-5408
CODEN
MRBUAC

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
54026225
Subject category
S36: MATERIALS SCIENCE; S46: INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY;
Descriptors DEI
ABSORPTION; ABSORPTION SPECTROSCOPY; BONDING; CALCIUM; DISTRIBUTION FUNCTIONS; FINE STRUCTURE; NEUTRONS; ORTHORHOMBIC LATTICES; POWDERS; SCATTERING; SPACE GROUPS; TETRAGONAL LATTICES; TITANATES; TITANIUM; TITANIUM OXIDES; TRIGONAL LATTICES; X RADIATION; X-RAY SPECTROSCOPY; ZIRCONATES; ZIRCONIUM
Descriptors DEC
ALKALINE EARTH METALS; BARYONS; CHALCOGENIDES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ELECTROMAGNETIC RADIATION; ELEMENTARY PARTICLES; ELEMENTS; FABRICATION; FERMIONS; FUNCTIONS; HADRONS; IONIZING RADIATIONS; JOINING; METALS; NUCLEONS; OXIDES; OXYGEN COMPOUNDS; RADIATIONS; SORPTION; SPECTROSCOPY; SYMMETRY GROUPS; THREE-DIMENSIONAL LATTICES; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; TRANSITION ELEMENTS; ZIRCONIUM COMPOUNDS

Optional Information

Copyright
Copyright (c) 2020 Elsevier Ltd. All rights reserved.