On the topology of the space of coordination geometries

TL;DR

This paper introduces a metric topological model for three-dimensional coordination geometries, providing a framework to understand their transformations and classify them into five main types, with implications for molecular dynamics.

Contribution

It proposes a novel metric model of the space of coordination geometries based on a generalized local order parameter, enhancing understanding of their topology and classification.

Findings

Identifies five main classes of coordination geometries.

Introduces a quantitative measure of orientational typicality.

Expands the range of structures resolvable in molecular dynamics simulations.

Abstract

Coordination geometries describe how the neighbours of a central particle are arranged around it. Such geometries can be thought to lie in an abstract topological space; a model of this space could provide a mathematical basis for understanding physical transformations in crystals, liquids, and glasses. With this motivation, the present work proposes a metric model of the space of three-dimensional coordination geometries. This model is conceived through the generalisation of a local orientational order parameter and seems to be consistent with geometric intuition. It appears to suggest a taxonomy of coordination geometries with five main classes, each with a distinct character. A quantitative notion of orientational typicality is introduced and its interplay with orientational order is found to evidence a statistical regularity with respect to point symmetry. By the assertion of axioms on the topology of the space herein modelled, the range of structures that are possible to resolve with the order parameter in molecular dynamics simulations is greatly increased.