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

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.

Afiliación

Oka K; Department of Applied Chemistry, Faculty of Science and Engineering, Kindai University, Higashiosaka, Osaka 577-8502, Japan. koka@apch.kindai.ac.jp.
Ichibha T; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. ichibha@icloud.com.
Kato D; Department of Energy and Hydrocarbon Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.
Noda Y; Division of Chemistry, Graduate School of Science, Kyoto University, 606-8502 Kyoto, Japan.
Tominaga Y; Division of Chemistry, Graduate School of Science, Kyoto University, 606-8502 Kyoto, Japan.
Yamada K; Department of Applied Chemistry, Faculty of Science and Engineering, Kindai University, Higashiosaka, Osaka 577-8502, Japan. koka@apch.kindai.ac.jp.
Iwasaki M; Department of Applied Chemistry, Faculty of Science and Engineering, Kindai University, Higashiosaka, Osaka 577-8502, Japan. koka@apch.kindai.ac.jp.
Noma N; Joint Research Center, Kindai University, Higashiosaka, Osaka 577-8502, Japan.
Hongo K; Research Center for Advanced Computing Infrastructure, JAIST, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan.
Maezono R; School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan.
Reboredo FA; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. ichibha@icloud.com.

Dalton Trans ; 51(40): 15361-15369, 2022 Oct 18.

Article en En | MEDLINE | ID: mdl-36148548

RESUMEN

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 (â¼0.1 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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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Dalton Trans Asunto de la revista: QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: Japón Pais de publicación: Reino Unido

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