Informatics for chemical crystallography

A fundamental question in inorganic crystallography is the relationship between chemical stoichiometry and crystal structure. The relationship between specific compounds and specific crystal structures is usually developed heuristically by surveying crystallographic data of known compounds. This process of structure-chemistry association has laid the historical foundation for identifying crystal structure prototypes and structural classifications. This paper demonstrates how informatics can quantitatively accelerate the discovery of structure-chemistry relationships but also be used as the foundation for developing structure-chemistry-property relationships.