A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO3

Yuki Sakai, Junye Yang, Runze Yu, Hajime Hojo, Ikuya Yamada, Ping Miao, Sanghyun Lee, Shuki Torii, Takashi Kamiyama, Marjana Ležaić, Gustav Bihlmayer, Masaichiro Mizumaki, Jun Komiyama, Takashi Mizokawa, Hajime Yamamoto, Takumi Nishikubo, Yuichiro Hattori, Kengo Oka, Yunyu Yin, Jianhong Dai & 10 others Wenmin Li, Shigenori Ueda, Akihisa Aimi, Daisuke Mori, Yoshiyuki Inaguma, Zhiwei Hu, Takayuki Uozumi, Changqing Jin, Youwen Long, Masaki Azuma

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Perovskite PbCoO3 synthesized at 12 GPa was found to have an unusual charge distribution of Pb2+Pb4+3Co2+2Co3+2O12 with charge orderings in both the A and B sites of perovskite ABO3. Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), hard X-ray photoemission spectroscopy (HAXPES), soft X-ray absorption spectroscopy (XAS), and measurements of specific heat as well as magnetic and electrical properties provide evidence of lead ion and cobalt ion charge ordering leading to Pb2+Pb4+3Co2+2Co3+2O12 quadruple perovskite structure. It is shown that the average valence distribution of Pb3.5+Co2.5+O3 between Pb3+Cr3+O3 and Pb4+Ni2+O3 can be stabilized by tuning the energy levels of Pb 6s and transition metal 3d orbitals.

Original languageEnglish
Pages (from-to)4574-4581
Number of pages8
JournalJournal of the American Chemical Society
Volume139
Issue number12
DOIs
Publication statusPublished - Mar 29 2017
Externally publishedYes

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Perovskite
Oxides
X-Ray Absorption Spectroscopy
Neutron Diffraction
Ions
Powder Diffraction
Photoelectron Spectroscopy
Synchrotrons
X ray absorption spectroscopy
Neutron powder diffraction
Charge distribution
Photoelectron spectroscopy
X ray spectroscopy
Cobalt
Electron diffraction
X-Ray Diffraction
Electron energy levels
Specific heat
Transition metals
Density functional theory

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO3. / Sakai, Yuki; Yang, Junye; Yu, Runze; Hojo, Hajime; Yamada, Ikuya; Miao, Ping; Lee, Sanghyun; Torii, Shuki; Kamiyama, Takashi; Ležaić, Marjana; Bihlmayer, Gustav; Mizumaki, Masaichiro; Komiyama, Jun; Mizokawa, Takashi; Yamamoto, Hajime; Nishikubo, Takumi; Hattori, Yuichiro; Oka, Kengo; Yin, Yunyu; Dai, Jianhong; Li, Wenmin; Ueda, Shigenori; Aimi, Akihisa; Mori, Daisuke; Inaguma, Yoshiyuki; Hu, Zhiwei; Uozumi, Takayuki; Jin, Changqing; Long, Youwen; Azuma, Masaki.

In: Journal of the American Chemical Society, Vol. 139, No. 12, 29.03.2017, p. 4574-4581.

Research output: Contribution to journalArticle

Sakai, Y, Yang, J, Yu, R, Hojo, H, Yamada, I, Miao, P, Lee, S, Torii, S, Kamiyama, T, Ležaić, M, Bihlmayer, G, Mizumaki, M, Komiyama, J, Mizokawa, T, Yamamoto, H, Nishikubo, T, Hattori, Y, Oka, K, Yin, Y, Dai, J, Li, W, Ueda, S, Aimi, A, Mori, D, Inaguma, Y, Hu, Z, Uozumi, T, Jin, C, Long, Y & Azuma, M 2017, 'A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO3', Journal of the American Chemical Society, vol. 139, no. 12, pp. 4574-4581. https://doi.org/10.1021/jacs.7b01851
Sakai, Yuki ; Yang, Junye ; Yu, Runze ; Hojo, Hajime ; Yamada, Ikuya ; Miao, Ping ; Lee, Sanghyun ; Torii, Shuki ; Kamiyama, Takashi ; Ležaić, Marjana ; Bihlmayer, Gustav ; Mizumaki, Masaichiro ; Komiyama, Jun ; Mizokawa, Takashi ; Yamamoto, Hajime ; Nishikubo, Takumi ; Hattori, Yuichiro ; Oka, Kengo ; Yin, Yunyu ; Dai, Jianhong ; Li, Wenmin ; Ueda, Shigenori ; Aimi, Akihisa ; Mori, Daisuke ; Inaguma, Yoshiyuki ; Hu, Zhiwei ; Uozumi, Takayuki ; Jin, Changqing ; Long, Youwen ; Azuma, Masaki. / A-Site and B-Site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO3. In: Journal of the American Chemical Society. 2017 ; Vol. 139, No. 12. pp. 4574-4581.
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AU - Sakai, Yuki

AU - Yang, Junye

AU - Yu, Runze

AU - Hojo, Hajime

AU - Yamada, Ikuya

AU - Miao, Ping

AU - Lee, Sanghyun

AU - Torii, Shuki

AU - Kamiyama, Takashi

AU - Ležaić, Marjana

AU - Bihlmayer, Gustav

AU - Mizumaki, Masaichiro

AU - Komiyama, Jun

AU - Mizokawa, Takashi

AU - Yamamoto, Hajime

AU - Nishikubo, Takumi

AU - Hattori, Yuichiro

AU - Oka, Kengo

AU - Yin, Yunyu

AU - Dai, Jianhong

AU - Li, Wenmin

AU - Ueda, Shigenori

AU - Aimi, Akihisa

AU - Mori, Daisuke

AU - Inaguma, Yoshiyuki

AU - Hu, Zhiwei

AU - Uozumi, Takayuki

AU - Jin, Changqing

AU - Long, Youwen

AU - Azuma, Masaki

PY - 2017/3/29

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N2 - Perovskite PbCoO3 synthesized at 12 GPa was found to have an unusual charge distribution of Pb2+Pb4+3Co2+2Co3+2O12 with charge orderings in both the A and B sites of perovskite ABO3. Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), hard X-ray photoemission spectroscopy (HAXPES), soft X-ray absorption spectroscopy (XAS), and measurements of specific heat as well as magnetic and electrical properties provide evidence of lead ion and cobalt ion charge ordering leading to Pb2+Pb4+3Co2+2Co3+2O12 quadruple perovskite structure. It is shown that the average valence distribution of Pb3.5+Co2.5+O3 between Pb3+Cr3+O3 and Pb4+Ni2+O3 can be stabilized by tuning the energy levels of Pb 6s and transition metal 3d orbitals.

AB - Perovskite PbCoO3 synthesized at 12 GPa was found to have an unusual charge distribution of Pb2+Pb4+3Co2+2Co3+2O12 with charge orderings in both the A and B sites of perovskite ABO3. Comprehensive studies using density functional theory (DFT) calculation, electron diffraction (ED), synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), hard X-ray photoemission spectroscopy (HAXPES), soft X-ray absorption spectroscopy (XAS), and measurements of specific heat as well as magnetic and electrical properties provide evidence of lead ion and cobalt ion charge ordering leading to Pb2+Pb4+3Co2+2Co3+2O12 quadruple perovskite structure. It is shown that the average valence distribution of Pb3.5+Co2.5+O3 between Pb3+Cr3+O3 and Pb4+Ni2+O3 can be stabilized by tuning the energy levels of Pb 6s and transition metal 3d orbitals.

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