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A-site and B-site Charge Orderings in an s-d Level Controlled Perovskite Oxide PbCoO3
Y. Sakai, J. Yang, R. Yu, H. Hojo, I. Yamada, P. Miao, S. Lee, S. Torii, T. Kamiyama, T. Mizokawa, H. yamamoto, T. Nishikubo, Y. Hattori, K. Oka, Y. Yin, J. Dai, W. Li, S. Ueda, A. Aimi, etc.

2017/9/27

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.

J. Am. Chem. Soc. 139 , 4574 (2017)