Polymorphism of Sr<sub>2</sub>ZnIrO<sub>6</sub> Double Perovskite at High Pressure and Temperature
The structural behavior of Sr<sub>2</sub>ZnIrO<sub>6</sub> double perovskite has been systematically studied under extreme conditions, both at high temperature and high pressure with synchrotron powder X-ray diffraction. At high temperatures, three structural phase transitions are detected at 473, 673, and 873 K, giving the sequence <i>P</i>2<sub>1</sub>/<i>n</i> → <i>I</i>2/<i>m</i> → <i>I</i>4/<i>m</i> → <i>Fm</i>3̅<i>m</i>. At high pressure, a phase transition from monoclinic <i>P</i>2<sub>1</sub>/<i>n</i> to tetragonal <i>I</i>4/<i>m</i> symmetry is observed at 7.5(1) GPa, as confirmed by ab initio calculations. The tetragonal high-pressure <i>I</i>4/<i>m</i> polymorph appears at both high and intermediate temperatures, highlighting a displacive transition with an estimated negative pressure dependence of the critical temperature (d<i>T</i><sub>c</sub>/d<i>p</i> = -51 K/GPa). The bulk modulus (∼150 GPa) and the volumetric thermal expansion (∼3.4 × 10<sup>-5</sup> K<sup>-1</sup>) are determined for the low- and high-pressure phases (<i>P</i>2<sub>1</sub>/<i>n</i> and <i>I</i>4/<i>m</i>).
Authors
- Marina T. Candela (ORCID: https://orcid.org/0000-0002-8532-3735)
- J. A. Alonso (ORCID: https://orcid.org/0000-0001-5329-1225)
- Paula Kayser (ORCID: https://orcid.org/0000-0003-1779-1454)
- Cătălin Popescu (ORCID: https://orcid.org/0000-0001-6613-4739)
- Samuel Gallego‐Parra (ORCID: https://orcid.org/0000-0001-6516-4303)
- V. Monteseguro (ORCID: https://orcid.org/0000-0003-2709-3879)
- Javier Ruiz‐Fuertes (ORCID: https://orcid.org/0000-0003-3175-7754)
- J. A. Sans (ORCID: https://orcid.org/0000-0001-9047-3992)
Institutions
- Universidad Complutense de Madrid (ES)
- Universidad de Cantabria (ES)
- Consejo Superior de Investigaciones Científicas (ES)
- ALBA Synchrotron (Spain) (ES)
- European Synchrotron Radiation Facility (FR)
- Instituto de Investigación Marqués de Valdecilla (ES)
- Instituto de Ciencia de Materiales de Madrid (ES)
- Institute of Parasitology (CZ)
- Universitat Politècnica de València (ES)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-08-19
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c02651
- Primary Topic
- Magnetic and transport properties of perovskites and related materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministerio de Ciencia, Innovación y Universidades
- Ministerio de Ciencia e Innovación
- Universidad de Cantabria
- European Regional Development Fund
- Agencia Estatal de Investigación