Modulated crystal structure of Ca5Nb4TiO17 determined using the superspace approach

Authors

Jonathan Guevarra, De La Salle University, Manila
Sander van Smaalen, Universitat Bayreuth
A. Schönleber, Universitat Bayreuth
Frank Lichtenberg, Universitat Augsburg

College

College of Science

Department/Unit

Physics

Document Type

Conference Proceeding

Source Title

Proceedings of the Seventh OU-DLSU Research Workshop

Publication Date

2005

Abstract

The superspace approach has been employed to describe the crystal structure of a layered perovskite-related compound Ca₅Nb₄TiO_17. The crystal structure at room temperature has been determined by means of single-crystal x-ray diffraction. The crystal structure is interpreted as a commensurately modulated structure consisting of atomic functions. Structure refinements in (3+1)-dimensional space have validated the efficiency of the superspace approach. Refined atomic site occupancies of Ti⁴⁺ show that Ti⁴⁺ ions preferentially occupy the central sites over the border sites of the octahedral slabs. Computed valences indicate that Nb and Ti are equally well accommodated by the different octahedral environments in the slabs.

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Recommended Citation

Guevarra, J., van Smaalen, S., Schönleber, A., & Lichtenberg, F. (2005). Modulated crystal structure of Ca5Nb4TiO17 determined using the superspace approach. Proceedings of the Seventh OU-DLSU Research Workshop Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/6455

Disciplines

Physics

Note

Publication/creation date supplied

Keywords

Perovskite (Mineral)—Structure; Crystals

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