The Geometry of Niggli Reduction I: The Boundary Polytopes of the Niggli Cone

TL;DR

This paper analyzes the boundary structures of the Niggli cone in six-dimensional space to improve the classification of crystal lattices, providing a new basis set for lattice identification and understanding lattice symmetries.

Contribution

It introduces a comprehensive analysis of boundary polytopes of the Niggli cone, offering a simplified basis set for lattice classification and insights into lattice symmetry relationships.

Findings

Identified 216 boundary polytopes of the Niggli cone.

Represented all primitive and non-primitive lattice types using boundary polytopes.

Provided a new basis set for lattice classification and symmetry analysis.

Abstract

Correct identification of the Bravais lattice of a crystal is an important step in structure solution. Niggli reduction is a commonly used technique. We investigate the boundary polytopes of the Niggli-reduced cone in the six-dimensional space G6 by algebraic analysis and organized random probing of regions near 1- through 8-fold boundary polytope intersections. We limit consideration of boundary polytopes to those avoiding the mathematically interesting but crystallographically impossible cases of 0 length cell edges. Combinations of boundary polytopes without a valid intersection in the closure of the Niggli cone or with an intersection that would force a cell edge to 0 or without neighboring probe points are eliminated. 216 boundary polytopes are found: 15 5-D boundary polytopes of the full G6 Niggli cone, 53 4-D boundary polytopes resulting from intersections of pairs of the 15 5-D boundary polytopes, 79 3-D boundary polytopes resulting from 2-fold, 3-fold and 4-fold intersections of the 15 5-D boundary polytopes, 55 2-D boundary polytopes resulting from 2-fold, 3-fold, 4-fold and higher intersections of the 15 5-D boundary polytopes, 14 1-D boundary polytopes resulting from 3-fold and higher intersections of the 15 5-D boundary polytopes. All primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes. All non-primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes and of the 7 special-position subspaces of the 5-D boundary polytopes. This study provides a new, simpler and arguably more intuitive basis set for the classification of lattice characters and helps to illuminate some of the complexities in Bravais lattice identification. The classification is intended to help in organizing database searches and in understanding which lattice symmetries are "close" to a given experimentally determined cell.