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Determination of Crystal Structures

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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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Updated: Apr 4, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV

Published on: December 29, 2016

Three new crystal structures in the Na-Pb system: solving structures without additional experimental input.

Logan Ward¹, Kyle Michel¹, Chris Wolverton¹

¹Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA.

Acta Crystallographica. Section A, Foundations and Advances

|August 29, 2015

Summary

This summary is machine-generated.

The First-Principles Assisted Structure Solution (FPASS) method successfully determined the full crystal structures of three Na-Pb compounds. This computational approach resolved long-standing structural ambiguities using only existing experimental data.

Keywords:

FPASS Na–Pb binary structure solution

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Area of Science:

Materials Science
Crystallography
Computational Chemistry

Background:

The crystal structures of three sodium-lead (Na-Pb) compounds (γ, δ, and δ') have been partially known for six decades.
Previous studies determined space groups, lattice parameters, and lead atom positions, but sodium atom locations remained elusive.

Purpose of the Study:

To fully solve and describe the crystal structures of the three incompletely understood Na-Pb compounds.
To evaluate the efficacy of the First-Principles Assisted Structure Solution (FPASS) method for resolving complex crystal structures.

Main Methods:

Utilized the First-Principles Assisted Structure Solution (FPASS) computational method.
Employed only previously published experimental data as input for the FPASS method.
Compared FPASS with conventional crystal structure prediction techniques.

Main Results:

Successfully completed the structural determination for the γ, δ, and δ' Na-Pb compounds.
Provided the complete atomic positions for sodium within these structures.
Demonstrated the effectiveness of FPASS in solving historically challenging crystal structures.

Conclusions:

The FPASS method offers a powerful and efficient approach to solving previously undetermined crystal structures.
Constrained crystal structure prediction tools like FPASS present significant advantages over traditional methods for completing structural solutions.
This work provides a complete structural basis for understanding these Na-Pb compounds.