Bonding Preference of Carbon, Nitrogen, and Oxygen in Niobium-Based Rock-Salt Structures

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• 作者：Akira Miura ; Takahiro Takei ; Nobuhiro Kumada ; Satoshi Wada ; Eisuke Magome ; Chikako Moriyoshi ; Yoshihiro Kuroiwa
• 刊名：Inorganic Chemistry
• 出版年：2013
• 出版时间：September 3, 2013
• 年：2013
• 卷：52
• 期：17
• 页码：9699-9701
• 全文大小：205K
• 年卷期：v.52,no.17(September 3, 2013)
• ISSN：1520-510X

文摘

Carbon, nitrogen, and oxygen are essential components in solid-state materials. However, understanding their preference on the bonding to metals has not been straightforward. Here, niobium carbide, nitride, and oxide with simple rock-salt-based structures were analyzed by first-principles calculations and synchrotron X-ray diffraction. We found that an increase in the atomic number from carbon to oxygen formed fewer and shorter bonds to metals with better hybridization of atomic orbitals. This can provide a simple guiding principle for understanding the bonding and designing carbides, nitrides, oxides, and mixed-anion compounds.