Octahedral and trigonal-prismatic coordination preferences in Nb-, Mo-, Ta-, and W-based ABX2 layered oxides, oxynitrides, and nitrides

Miura, Akira; Tadanaga, Kiyoharu; Magome, Eisuke; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Takahiro, Takei; Kumada, Nobuhiro

Octahedral and trigonal-prismatic coordination preferences in Nb-, Mo-, Ta-, and W-based ABX2 layered oxides, oxynitrides, and nitrides

Miura, Akira; Tadanaga, Kiyoharu; Magome, Eisuke et al.

Journal of Solid State Chemistry, 2015, 229, 272-277

Permalink : https://hdl.handle.net/2115/67088

このアイテムのアクセス数:868件（2026-08-18 18:16 集計）

閲覧可能ファイル

ファイル	フォーマット	サイズ	閲覧回数	説明
Manuscript Draft_noENDNOTECODE_revised_Table_HUSCAP	pdf	1.55 MB	1,203

論文情報

ファイル出力 EndNote Basic出力 Mendeley出力

アクセス権	open access
URI	https://hdl.handle.net/2115/67088
タイトル	Octahedral and trigonal-prismatic coordination preferences in Nb-, Mo-, Ta-, and W-based ABX2 layered oxides, oxynitrides, and nitrides
著者	Miura, Akira ; Tadanaga, Kiyoharu ; Magome, Eisuke ; Moriyoshi, Chikako ; Kuroiwa, Yoshihiro ; Takahiro, Takei ; Kumada, Nobuhiro
e-Rad_Researcher 10603201 著者名 Miura, Akira
e-Rad_Researcher 90244657 著者名 Tadanaga, Kiyoharu
著者名 Magome, Eisuke
著者名 Moriyoshi, Chikako
著者名 Kuroiwa, Yoshihiro
著者名 Takahiro, Takei
著者名 Kumada, Nobuhiro
言語	英語
キーワード	X-ray diffraction
	First-principles calculations
	Maximum entropy method
	Layered structure
	Metal–metal bonding
発行日	2015-09
出版者	Elsevier
収録物名	Journal of Solid State Chemistry
巻(号)	229
ページ	272-277
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
権利情報	© 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/
PISSN	0022-4596
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.jssc.2015.06.028