Duality of spaces and the origin of integral reflection conditions

The dualism between direct and reciprocal space is at the origin of well known relations between basis vectors in the two spaces. It is shown that when a coordinate system corresponding to a non‐primitive unit cell is adopted, this dualism has to be handled with care. In particular, the reciprocal o...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of applied crystallography 2024-12, Vol.57 (6), p.1733-1746
1. Verfasser: Nespolo, Massimo
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The dualism between direct and reciprocal space is at the origin of well known relations between basis vectors in the two spaces. It is shown that when a coordinate system corresponding to a non‐primitive unit cell is adopted, this dualism has to be handled with care. In particular, the reciprocal of a non‐primitive unit cell is not a unit cell but a region in reciprocal space that does not represent a unit of repetition by translation. The basis vectors do not correspond to reciprocal‐space cell lengths, contrary to what is stated even in the core CIF dictionary. The corresponding unit cell is a multiple of this region. The broken correspondence between basis vectors and unit cell is at the origin of the integral reflection conditions. The reciprocal of a non‐primitive unit cell is not a unit cell and the basis vectors do not correspond to cell lengths.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576724008367