Bonding preference of carbon, nitrogen, and oxygen in niobium-based rock-salt structures.
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.
Center for Crystal Science and Technology, University of Yamanashi, Miyamae 7-32 Kofu 400-8511 Japan. amiura@yamanashi.ac.jp
Akira
A
Miura
Takahiro
T
Takei
Nobuhiro
N
Kumada
Satoshi
S
Wada
Eisuke
E
Magome
Chikako
C
Moriyoshi
Yoshihiro
Y
Kuroiwa