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Equivalence of superspace groups


van Smaalen, Sander ; Campbell, Branton J. ; Stokes, Harold T.:
Equivalence of superspace groups.
In: Acta Crystallographica Section A. Bd. 69 (Januar 2013) Heft 1 . - S. 75-90.
ISSN 1600-5724
DOI: https://doi.org/10.1107/S0108767312041657


Link zum Volltext (externe URL): Volltext


An algorithm is presented which determines the equivalence of two settings of a (3 + \it d)-dimensional superspace group (\it d = 1, 2, 3). The algorithm has been implemented as a web tool \tt findssg on \tt SSG(3+d)D, providing the transformation of any user-given superspace group to the standard setting of this superspace group in \tt SSG(3+d)D. It is shown how the standard setting of a superspace group can be directly obtained by an appropriate transformation of the external-space lattice vectors (the basic structure unit cell) and a transformation of the internal-space lattice vectors (new modulation wavevectors are linear combinations of old modulation wavevectors plus a three-dimensional reciprocal-lattice vector). The need for non-standard settings in some cases and the desirability of employing standard settings of superspace groups in other cases are illustrated by an analysis of the symmetries of a series of compounds, comparing published and standard settings and the transformations between them. A compilation is provided of standard settings of compounds with two- and three-dimensional modulations. The problem of settings of superspace groups is discussed for incommensurate composite crystals and for chiral superspace groups.

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Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Keywords: symmetry; superspace groups; two-dimensionally modulated crystals; three-dimensionally modulated crystals.
Institutionen der Universität: Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie
Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften
Fakultäten > Fakultät für Mathematik, Physik und Informatik
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Eingestellt am: 12 Feb 2015 09:00
Letzte Änderung: 12 Feb 2015 09:00
URI: https://eref.uni-bayreuth.de/id/eprint/6716