Electronic structure and chemical bonding in the intergrowth phase of MNb{sub 4}O{sub 6} (M = Ba, K)
- Institute of Solid State Chemistry, Ural (Russian Federation)
Electronic structure and chemical bonding in the intergrowth phases of MNb{sub 4}O{sub 6} (M = Ba, K) have been investigated by the band method in Hueckel parameterization; the electronic structure was compared to that of niobium monoxide. Major changes in the electronic structure of MNb{sub 4}O{sub 6} relative to NbO are the result of cleavage of chemical bonds between oxygens of the NbO{sub 2} planes and niobiums of the Nb{sub 2}O layers, and also of a strong covalent bonding between niobiums of the Nb{sub 2}O planes and oxygens of the MO layers. The changed Mulliken overlap populations of chemical bonds in going from NbO to BaNb{sub 4}O{sub 6} and KNb{sub 4}O{sub 6} correlate well with the changed interatomic distances. The computation of populations allows an explanation of the changed corrugation of the NbO{sub 2} planes from BaNb{sub 4}O{sub 6} to KNb{sub 4}O{sub 6} and the difficulties of synthesis of compounds where M is a trivalent metal.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 147128
- Journal Information:
- Journal of Structural Chemistry, Journal Name: Journal of Structural Chemistry Journal Issue: 5 Vol. 34; ISSN JSTCAM; ISSN 0022-4766
- Country of Publication:
- United States
- Language:
- English
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