Abstract
The electronic structure of oxoniobate Sr4Nb17O26 is studied by the linear muffintin orbital (LMTO) method. It is shown that the highenergy 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 Hückel calculations. The niobiumoxygen 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.
Similar content being viewed by others
References
V. G. Zubkov, V. A. Pereliaev, A. P. Tyutyunnik, et al.,J. Alloys Comp. (in press).
V. G. Zubkov, “Synthesis, crystal structure, and chemical bond in compounds with condensed clusters from niobium monoxide”, Abstract of Dissertation, Institute of Solid State Chemistry, Ekaterinburg, (1996).
V. G. Zubkov, V. A. Pereliaev, D. G. Kellerman, et al.,Dokl. Akad. Nauk, No. 2, 367–370 (1990).
V. G. Zubkov, V. A. Pereliaev, A. P. Tyutyunnik, et al.,ibid,325, 740–745 (1992).
J. Kohler, G. Svensson, and A. Simon,Angew. Chem.,31, 1437–1456 (1992).
V. P. Zhukov and V. G. Zubkov,Zh. Strukt. Khim.,34, 64–71 (1993).
S. A. Turzhevsky, D. L. Novikov, V. A. Gubanov, and A. J. Freeman,Phys. Rev.,B50, 3200–3208 (1994).
S. A. Turzhevsky and V. A. Gubanov,Sverkhprovodimost,4, 287–294 (1991).
O. -K. Andersen,Phys. Rev.,B12, 3060–3083 (1975); H. L. Skriver, Springer (1984).
V. V. Nemoshkalenko and V. N. Antonov,Methods of Computational Physics in Solid State Theory. Band Theory of Metals [in Russian], Naukova Dumka, Kiev (1986).
O. -K Andersen, Z. Pawlowska, and O. Jepsen,Phys. Rev.,R3, 5253–5269 (1986).
W. R. L. Lambrecht and O. -K. Andersen,ibid.,B34, 2439–2449 (1986).
O. -K. Andersen, O. Jepsen, and M. Sob,Electronic Band Structure and Its Applications, M. Yussouf (ed.), Springer, Berlin (1987), pp. 1–57.
O. -K. Andersen,The Electronic Structure of Complex Systems, P. Phariseau and W. M. Temmerman (eds.), Plenum, New York, (1984), pp. 11–66.
V. P. Zhukov,Fiz. Tverd. Tela,38, 166–175 (1966).
M.-H. Whangbo and R. Hoffman,J. Am. Chem. Soc.,100, 6093–6098 (1978).
S. Alvarez,Tables of Parameters for Extended Hückel Calculations, University of Barcelona, Barcelona (1989).
A. D. Becke and K. E. Edgecombe,J. Chem. Phys.,92, 5397–5403 (1990).
B. Silvi and A. Savin,Nature,371, 683–686 (1994).
Author information
Authors and Affiliations
Additional information
Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 5, pp. 771–780, September–October, 1998.
This work was supported by RFFR grant No. 96-03-32015a.
Rights and permissions
About this article
Cite this article
Zainullina, V.M., Zhukov, V.P., Zubkov, V.G. et al. Electronic structure and Chemical bonding in Sr4Nb17O26 . J Struct Chem 39, 627–635 (1998). https://doi.org/10.1007/BF02903535
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02903535