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  Experimental and Theoretical Soft X-Ray Absorption Study on Co3+ Ion Spin States in Sr2-xCaxCoO3F

Chin, Y.-Y., Hu, Z., Su, Y., Tsujimoto, Y., Tanaka, A., & Chen, C.-T. (2018). Experimental and Theoretical Soft X-Ray Absorption Study on Co3+ Ion Spin States in Sr2-xCaxCoO3F. Physica Status Solidi RRL - Rapid Research Letters, 12(8): 1800147, pp. 1-6. doi:10.1002/pssr.201800147.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-F78B-C Version Permalink: http://hdl.handle.net/21.11116/0000-0001-F78D-A
Genre: Journal Article

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 Creators:
Chin, Yi-Ying1, Author
Hu, Zhiwei2, Author              
Su, Yu1, Author
Tsujimoto, Yoshihiro1, Author
Tanaka, Arata1, Author
Chen, Chien-Te1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              

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 Abstract: To investigate the influence of chemical pressure on the e(g) orbital occupation and the spin state of Co3+ ions, which are closely related to electrochemical reaction of catalysts for energy storage applications, we have prepared a new material Sr1.7Ca0.3CoO3F, which was previously predicted to possess an intermediate-spin (IS) state with e(g)(1) configuration. Our experimental Co-L-2,L-3 X-ray absorption spectrum of Sr1.7Ca0.3CoO3F was very similar to those of the high-spin (HS) Co3+ references Sr2CoO3F and Sr2CoO3Cl indicating an HS Co3+ ground state. The HS-Co3+ ground state in Sr1.7Ca0.3CoO3F was further confirmed by using O-K XAS spectra and theoretical simulation of the Co-L-2,L-3 XAS spectra with configuration-interaction cluster calculations. We present theoretical energy diagrams of three spin states for Co3+ ions in Sr2CoO3F as a function of external pressure based on the crystal structures observed in a previous high-pressure study. We have also investigated the structural conditions that are required to stabilize the IS state in this effective local pyramidal structure theoretically, and found that the in-plane Co-O distance (<1.88 angstrom) and the out-of-plane Co displacement (<0.18 angstrom) are critical conditions for obtaining the IS-Co3+ ground state.

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Language(s): eng - English
 Dates: 2018-05-212018-05-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000441007600007
DOI: 10.1002/pssr.201800147
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Title: Physica Status Solidi RRL - Rapid Research Letters
  Abbreviation : Phys. Status Solidi RRL
Source Genre: Journal
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Publ. Info: Weinheim : WILEY-VCH
Pages: - Volume / Issue: 12 (8) Sequence Number: 1800147 Start / End Page: 1 - 6 Identifier: ISSN: 1862-6270
CoNE: /journals/resource/1862-6270