Geographic-style maps of crystal lattices from the Cambridge Structural Database.

28^th January 2022, 14:00
Vitaly Kurlin
MIF

Abstract

The Crystal Isometry Principle (first presented at MACSMIN 2021) says that all real non-equivalent crystals should be geometrically recognizable by their periodic structures of atomic centres without any chemical data. As a consequence, all known and not yet discovered periodic crystals live in a common Crystal Isometry Space (CRISP) similarly to all chemical elements in Mendeleev's table. The space CRISP can be continuously and unambiguously parametrised by complete isometry invariants, which found unexpected duplicates in the Cambridge Structural Database (CSD), now under investigation by five journals. The talk will present visual maps of CRISP for hundreds of thousands of crystal lattices from the CSD. These maps support the natural preference for higher symmetry crystals and experimentally justify the continuity of CRISP. The latest versions of the key papers are linked at the Geometric Data Science page.