High-throughput crystal structure solution using prototypes

Abstract

Numerous experimentally observed inorganic compounds are missing from materials databases due to challenges in solving their crystal structures from diffraction data. The authors present a rapid DFT-based structure solution method and use it to conduct high-throughput structure solutions for hundreds of previously unsolved compounds. This effort has yielded 520 experimentally observed, newly solved crystal structures, a remarkable expansion that could prove valuable across a wide range of applications.

Topics & Concepts