Statistical Distribution of Crystallographic Groups for Inorganic Crystal Structure Database

TL;DR

This paper presents a statistical analysis of inorganic crystal structures from the ICSD, revealing how the number of formula units per cell influences the distribution of crystallographic space groups.

Contribution

It introduces a method to classify inorganic compounds by species and analyzes their distribution across space groups using the ICSD database.

Findings

Number of formula units per cell correlates with space group distribution

Provides a new classification approach for inorganic compounds

Enhances understanding of crystallographic group statistics

Abstract

We introduce a method that defines the species (representatives) of inorganic compounds, and studied the statistical distribution of the defined species among space groups (distribution of space groups), by using ICSD (Inorganic Crystal Structure Database). Here we show that the number of formula units in a unit cell gives a natural classification to understand the statistical distribution of crystallographic groups.