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Octahedral and trigonal-prismatic coordination preferences in Nb-, Mo-, Ta-, and W-based ABX2 layered oxides, oxynitrides, and nitrides
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Title: | Octahedral and trigonal-prismatic coordination preferences in Nb-, Mo-, Ta-, and W-based ABX2 layered oxides, oxynitrides, and nitrides |
Authors: | Miura, Akira Browse this author →KAKEN DB | Tadanaga, Kiyoharu Browse this author →KAKEN DB | Magome, Eisuke Browse this author | Moriyoshi, Chikako Browse this author | Kuroiwa, Yoshihiro Browse this author | Takahiro, Takei Browse this author | Kumada, Nobuhiro Browse this author |
Keywords: | X-ray diffraction | First-principles calculations | Maximum entropy method | Layered structure | Metal–metal bonding |
Issue Date: | Sep-2015 |
Publisher: | Elsevier |
Journal Title: | Journal of Solid State Chemistry |
Volume: | 229 |
Start Page: | 272 |
End Page: | 277 |
Publisher DOI: | 10.1016/j.jssc.2015.06.028 |
Abstract: | Crystallographic and electronic structures of Nb-, Mo-, Ta-, and W-based layered oxides, oxynitrides, and nitrides were analyzed to elucidate the structural relationship between layered oxides and nitrides consisting of octahedral and trigonal-prismatic layers. The electron density, as derived by synchrotron X-ray analysis of LiNbO2 and Ta5−x(O,N)6, showed orbital overlaps between Nb–Nb and Ta–Ta metals in the trigonal layers. Computational calculations based on DFT exhibited that these overlaps stabilized these structures by lowering the hybridization states composed of the dxydxy, dx2−y2dx2−y2, and dz2dz2 orbitals below the Fermi level. Crystal structures and formation energies suggest that tuning the Fermi level through the substitutions and vacancies of the cation/anion sites determines the structural preferences of the coordination. The properties and syntheses of these compounds are briefly described. This study enhances the understanding of layered oxides, oxynitrides, and nitrides to further the development of new synthetic approaches, compounds, and applications. |
Rights: | © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | https://creativecommons.org/licenses/by-nc-nd/4.0/ |
Type: | article (author version) |
URI: | http://hdl.handle.net/2115/67088 |
Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 三浦 章
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