Electronic structure and chemical bonding in Sr4Nb17O26 / Zainullina VM,Zhukov VP,Zubkov VG,Tyutyunnik AP // JOURNAL OF STRUCTURAL CHEMISTRY. - 1998. - V. 39, l. 5. - P. 627-635.

ISSN/EISSN:

0022-4766 / нет данных

Type:

Article

Abstract:

The electronic structure of oxoniobate Sr4Nb17O26 is studied by the linear muffin-tin orbital (LMTO) method. If is shown that the high-energy conduction band consists of the Nb4d states and the hybridized valence band is formed by the Nb4d and O2p states. The band structure of this compound is characterized by superposition of the bands of the 2p states of perovskite oxygen atoms and the 4d states of monoxide niobium atoms. The degree of oxidation of the perovskite and monoxide niobium atoms is +5 and +2.56, respectively. Chemical bonding is analyzed using the electron localization function and model Huckel calculations. The niobium-oxygen bond is shown to be the strongest. The Fermi level is localized in the vicinity of the bottom of the niobium antibonding state band, which explains the existence of Sr4-xNb17O26 in the homogeneity region corresponding to 0 < x < 0.3.

Author keywords:

LOCALIZATION

DOI:

10.1007/BF02903535

Web of Science ID:

ISI:000080885900001

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	SEP-OCT
Publisher	PLENUM PUBL CORP
Address	CONSULTANTS BUREAU, 233 SPRING ST, NEW YORK, NY 10013 USA
Language	English
Keywords-Plus	LOCALIZATION
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
ResearcherID-Numbers	Tyutyunnik, Alexander/P-2230-2015
Number-of-Cited-References	19
Usage-Count-Since-2013	3
Journal-ISO	J. Struct. Chem.
Doc-Delivery-Number	206NL