HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Engineering / Faculty of Engineering >
Peer-reviewed Journal Articles, etc >

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

This item is licensed under:Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Files in This Item:
Manuscript Draft_noENDNOTECODE_revised_Table_HUSCAP.pdf1.58 MBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/67088

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)

Submitter: 三浦 章

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 

 - Hokkaido University