Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)

The crystal structures of two members of the homologous series Can(Nb,Ti)nO3n + 2, with n = 5 and 6, are presented within the superspace formalism. A common (3 + 1)-dimensional superspace model is used to describe the crystal structures of both compositions within a particular homologous series, whe...

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Main Authors: Guevarra, Jonathan, Schönleber, Andreas, van Smaalen, Sander, Lichtenberg, Frank
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Published: Animo Repository 2007
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/6449
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-72852022-07-26T00:43:09Z Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6) Guevarra, Jonathan Schönleber, Andreas van Smaalen, Sander Lichtenberg, Frank The crystal structures of two members of the homologous series Can(Nb,Ti)nO3n + 2, with n = 5 and 6, are presented within the superspace formalism. A common (3 + 1)-dimensional superspace model is used to describe the crystal structures of both compositions within a particular homologous series, where the primary modulation wavevector and the width of the atomic domains vary systematically with composition. The two crystal structures are characterized as commensurately modulated structures consisting of discontinuous atomic domains described by occupational crenel functions. The displacive modulation functions for the two compounds exhibit similarities, but they also show that the idea of a unified superspace model does not extend toward the precise atomic positions. For n = 6, the centrosymmetric (3 + 1)-dimensional superspace symmetry provides a natural explanation for the pseudo-symmetries that are present in the non-centrosymmetric (three-dimensional) superstructure of this compound. The efficiency of the superspace approach is demonstrated by structure refinements in (3 + 1)-dimensional superspace and by comparing these results with the refinements in their three-dimensional superstructures. 2007-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/6449 Faculty Research Work Animo Repository Crystallography Perovskite (Mineral)—Structure Biological and Chemical Physics
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Crystallography
Perovskite (Mineral)—Structure
Biological and Chemical Physics
spellingShingle Crystallography
Perovskite (Mineral)—Structure
Biological and Chemical Physics
Guevarra, Jonathan
Schönleber, Andreas
van Smaalen, Sander
Lichtenberg, Frank
Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
description The crystal structures of two members of the homologous series Can(Nb,Ti)nO3n + 2, with n = 5 and 6, are presented within the superspace formalism. A common (3 + 1)-dimensional superspace model is used to describe the crystal structures of both compositions within a particular homologous series, where the primary modulation wavevector and the width of the atomic domains vary systematically with composition. The two crystal structures are characterized as commensurately modulated structures consisting of discontinuous atomic domains described by occupational crenel functions. The displacive modulation functions for the two compounds exhibit similarities, but they also show that the idea of a unified superspace model does not extend toward the precise atomic positions. For n = 6, the centrosymmetric (3 + 1)-dimensional superspace symmetry provides a natural explanation for the pseudo-symmetries that are present in the non-centrosymmetric (three-dimensional) superstructure of this compound. The efficiency of the superspace approach is demonstrated by structure refinements in (3 + 1)-dimensional superspace and by comparing these results with the refinements in their three-dimensional superstructures.
format text
author Guevarra, Jonathan
Schönleber, Andreas
van Smaalen, Sander
Lichtenberg, Frank
author_facet Guevarra, Jonathan
Schönleber, Andreas
van Smaalen, Sander
Lichtenberg, Frank
author_sort Guevarra, Jonathan
title Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
title_short Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
title_full Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
title_fullStr Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
title_full_unstemmed Superspace description of the crystal structures of Can(Nb,Ti)nO3n+2 (n = 5 and 6)
title_sort superspace description of the crystal structures of can(nb,ti)no3n+2 (n = 5 and 6)
publisher Animo Repository
publishDate 2007
url https://animorepository.dlsu.edu.ph/faculty_research/6449
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