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Anionic ordering in Pb₂Ti₄O₉F₂ revisited by nuclear magnetic resonance and density functional theory

Oka, Kengo Ichibha, Tom Kato, Daichi Noda, Yasuto Tominaga, Yusuke Yamada, Kosei Iwasaki, Mitsunobu Noma, Naoki Hongo, Kenta Maezono, Ryo Reboredo, Fernando A. 京都大学 DOI:10.1039/D2DT00839D

2022.10.28

概要

A combination of 19F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb₂Ti₄O₉F₂. This analysis revealed that F atoms predominantly occupy two of the six available inequivalent sites in a ratio of 73 : 27. DFT-based calculations explained the preference of F occupation on these sites and quantitatively reproduced the experimental occupation ratio, independent of the choice of functional. We concluded that the Pb atom's 6s2 lone pair may play a role (∼0.1 eV per f.u.) in determining the majority and minority F occupation sites with partial density of states and crystal orbital Hamiltonian population analyses applied to the DFT wave functions.

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