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Title: Ba 3Fe 1.56Ir 1.44O 9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering

Abstract

The crystal chemistry and magnetic properties for two triple perovskites, Ba 3Fe 1.56Ir 1.44O 9 and Ba 3NiIr 2O 9, grown as large, highly faceted single crystals from a molten strontium carbonate flux, are reported. Unlike the idealized A 3MM 2'O 9 hexagonal symmetry characteristic of most triple perovskites, including Ba 3NiIr 2O 9, Ba 3Fe 1.56Ir 1.44O 9 possesses significant site-disorder, resulting in a noncentrosymmetric polar structure with trigonal symmetry. The valence of iron and iridium in the heavily distorted Fe/Ir sites was determined to be Fe(III) and Ir(V) by X-ray absorption near edge spectroscopy (XANES). Density functional theory calculations were conducted to understand the effect of the trigonal distortion on the local Fe(III)O 6 electronic structure, and the spin state of iron was determined to be S = 5/2 by Mossbauer spectroscopy. Conductivity measurements indicate thermally activated semiconducting behavior in the trigonal perovskite. Magnetic properties were measured and near room temperature magnetic ordering (T N = 270 K) was observed for Ba 3Fe 1.56Ir 1.44O 9.

Authors:
 [1];  [1];  [2];  [3];  [4]; ORCiD logo [5]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemistry and Biochemistry
  2. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
  3. Martin-Luther Univ. Halle-Wittenberg, Halle (Germany). Inst. for Physics
  4. Univ. of Idaho, Moscow, ID (United States). Dept. of Chemistry
  5. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS), X-ray Science Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1460953
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 57; Journal Issue: 12; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Ferreira, Timothy, Carone, Darren, Huon, Amanda, Herklotz, Andreas, Stoian, Sebastian A., Heald, Steve M., Morrison, Gregory, Smith, Mark D., and Loye, Hans-Conrad zur. Ba 3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering. United States: N. p., 2018. Web. doi:10.1021/acs.inorgchem.8b01015.
Ferreira, Timothy, Carone, Darren, Huon, Amanda, Herklotz, Andreas, Stoian, Sebastian A., Heald, Steve M., Morrison, Gregory, Smith, Mark D., & Loye, Hans-Conrad zur. Ba 3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering. United States. doi:10.1021/acs.inorgchem.8b01015.
Ferreira, Timothy, Carone, Darren, Huon, Amanda, Herklotz, Andreas, Stoian, Sebastian A., Heald, Steve M., Morrison, Gregory, Smith, Mark D., and Loye, Hans-Conrad zur. Tue . "Ba 3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering". United States. doi:10.1021/acs.inorgchem.8b01015. https://www.osti.gov/servlets/purl/1460953.
@article{osti_1460953,
title = {Ba 3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering},
author = {Ferreira, Timothy and Carone, Darren and Huon, Amanda and Herklotz, Andreas and Stoian, Sebastian A. and Heald, Steve M. and Morrison, Gregory and Smith, Mark D. and Loye, Hans-Conrad zur},
abstractNote = {The crystal chemistry and magnetic properties for two triple perovskites, Ba3Fe1.56Ir1.44O9 and Ba3NiIr2O9, grown as large, highly faceted single crystals from a molten strontium carbonate flux, are reported. Unlike the idealized A3MM2'O9 hexagonal symmetry characteristic of most triple perovskites, including Ba3NiIr2O9, Ba3Fe1.56Ir1.44O9 possesses significant site-disorder, resulting in a noncentrosymmetric polar structure with trigonal symmetry. The valence of iron and iridium in the heavily distorted Fe/Ir sites was determined to be Fe(III) and Ir(V) by X-ray absorption near edge spectroscopy (XANES). Density functional theory calculations were conducted to understand the effect of the trigonal distortion on the local Fe(III)O6 electronic structure, and the spin state of iron was determined to be S = 5/2 by Mossbauer spectroscopy. Conductivity measurements indicate thermally activated semiconducting behavior in the trigonal perovskite. Magnetic properties were measured and near room temperature magnetic ordering (TN = 270 K) was observed for Ba3Fe1.56Ir1.44O9.},
doi = {10.1021/acs.inorgchem.8b01015},
journal = {Inorganic Chemistry},
number = 12,
volume = 57,
place = {United States},
year = {2018},
month = {5}
}

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Works referencing / citing this record:

CSD 1823084: Experimental Crystal Structure Determination: Non-CSD Structure
dataset, February 2018


CSD 1823085: Experimental Crystal Structure Determination: Non-CSD Structure
dataset, February 2018