A hybrid computational-experimental approach for automated crystal structure solution.

Area of Science:

• Materials Science
• Chemistry
• Physics
• Geology

Background:

• Crystal structure solution is fundamental but often labor-intensive and error-prone.
• Challenges include difficult experimental conditions (high pressure, metastability) and weakly scattering light elements (e.g., Li, H).
• Current methods require significant human input and good initial structural guesses.

Discussion:

• A new hybrid approach, first-principles-assisted structure solution (FPASS), is presented.
• FPASS integrates experimental diffraction data, statistical symmetry information, and first-principles algorithmic optimization.
• This method automates crystal structure determination.

Key Insights:

• FPASS successfully clarifies four important crystal structure debates.
• Applications include hydrogen storage materials (MgNH, NH(3)BH(3)), Li-air battery components (Li(2)O(2)), and high-pressure silanes (SiH(4)).
• The approach demonstrates broad utility in solving complex crystal structures.

Outlook:

• FPASS offers a powerful tool for accelerating materials discovery and characterization.
• Automation of structure solution can reduce experimental and computational costs.
• Further applications in diverse fields of materials science are anticipated.