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Structure and bonding principles of stackings (Bi2Se3)m(Bi2)n: a challenging family of materials
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Manuscript (Other academic)
URN: urn:nbn:se:su:diva-23494OAI: diva2:192333
Part of urn:nbn:se:su:diva-312Available from: 2004-11-30 Created: 2004-11-30 Last updated: 2010-01-13Bibliographically approved
In thesis
1. Modulations in Intermetallic Families of Compounds
Open this publication in new window or tab >>Modulations in Intermetallic Families of Compounds
2004 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is based on a study of five distinct intermetallic systems with the aim of expanding the general knowledge of aperiodically modulated crystal structures. Families of compounds that contain a variety of superstructures together with incommensurately modulated structures have been investigated mainly by means of single crystal X-ray diffraction and higher dimensional structure models.

A uniform (3+1)-dimensional structure for Bi-Se phases was developed with the composition as a single variable. The structure description is based on a cubic NaCl type structure with homoatomic layer stackings. It is shown by computational modelling that the formation energies of bismuth selenides with more than 40 at. % Bi are close to zero, a result that supports the idea of a continuous series of stackings corresponding to an ordered solid solution of Bi in Bi2Se3.

The Nowotny chimney-ladder structures are described with a (3+1)-dimensional composite structure, valid for all such compounds regardless of the included elements, the composition or the valence electron concentration. A new member is added to this family by the ZrBi1.62 compound. The modulation is believed to arise as a secondary effect of the criteria of a fixed electron count.

A symmetry analysis is presented for the RE1+ε(MB)4 (RE = rare earth elements, M = iron metal elements) family of compounds and a uniform (3+1)-dimensional composite structure description has been developed. The modulation may be due to the presence of unusually short contacts between the RE channel atoms, giving rise to a rotational modulation of the (MB)4 tetraederstern chains.

A (3+1)-dimensional incommensurate structure has been determined for the novel δ1 – CoZn compound. The structure displays a unique assembly of fused icosahedra and the modulation is induced by geometric strain.

The structure of the K(PtSi)4 compound was re-determined. Despite a close kinship with the RE1+ε(MB)4 compounds, this structure is not modulated.

Place, publisher, year, edition, pages
Stockholm: Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi, 2004. 68 p.
intermetallic, incommensurate structure, single crystal X-ray diffraction
National Category
Inorganic Chemistry
urn:nbn:se:su:diva-312 (URN)91-7265-981-5 (ISBN)
Public defence
2004-12-20, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 12 A, Stockholm, 10:00
Available from: 2004-11-30 Created: 2004-11-30Bibliographically approved

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