Crystallographic Quaternions

Abstract

Symmetry transformations in crystallography are traditionally represented as equations and matrices, which can be suitable both for orthonormal and crystal reference systems. Quaternion representations, easily constructed for any orientations of symmetry operations, owing to the vector structure based on the direction of the rotation axes or of the normal vectors to the mirror plane, are known to be advantageous for optimizing numerical computing. However, quaternions are described in Cartesian coordinates only. Here, we present the quaternion representations of crystallographic point-group symmetry operations for the crystallographic reference coordinates in triclinic, monoclinic, orthorhombic, tetragonal, cubic and trigonal (in rhombohedral setting) systems. For these systems, all symmetry operations have been listed and their applications exemplified. Owing to their concise form, quaternions can be used as the symbols of symmetry operations, which contain information about both the orientation and the rotation angle. The shortcomings of quaternions, including different actions for rotations and improper symmetry operations, as well as inadequate representation of the point symmetry in the hexagonal setting, have been discussed.