Converting three-space matrices to equivalent six-space matrices for Delone scalars in S6

Acta Crystallogr A Found Adv. 2020 Jan 1;76(Pt 1):79-83. doi: 10.1107/S2053273319014542. Epub 2020 Jan 1.

Abstract

The transformations from the primitive cells of the centered Bravais lattices to the corresponding centered cells have conventionally been listed as three-by-three matrices that transform three-space lattice vectors. Using those three-by-three matrices when working in the six-dimensional space of lattices represented as Selling scalars as used in Delone (Delaunay) reduction, one could transform to the three-space representation, apply the three-by-three matrices and then back-transform to the six-space representation, but it is much simpler to have the equivalent six-by-six matrices and apply them directly. The general form of the transformation from the three-space matrix to the corresponding matrix operating on Selling scalars (expressed in space S6) is derived, and the particular S6matrices for the centered Delone types are listed. (Note: in his later publications, Boris Delaunay used the Russian version of his surname, Delone.).

Keywords: Delaunay; Delone; Niggli; Selling; centered lattices; centering transformations; lattice centering; matrix transformations; reduced cells.