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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
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X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Updated: Jun 17, 2026

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
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Beyond complementarity: a reverse-engineering framework for de novo crystal structure determination from EXAFS.

O Murat Ozkendir1, Selen Gunaydin2

  • 1Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, 33400 Mersin, Türkiye.

Acta Crystallographica. Section A, Foundations and Advances
|June 16, 2026
PubMed
Summary
This summary is machine-generated.

Reverse Extended X-ray Absorption Fine Structure analysis (REA) enables de novo crystal structure determination using only EXAFS data. This novel framework bypasses the need for initial models, establishing EXAFS as a standalone crystallographic technique.

Keywords:
EXAFSFEFF simulationscrystallographyde novo structure determinationdisordered materialsextended X-ray absorption fine structurereverse EXAFS analysis

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Area of Science:

  • Materials Science
  • Crystallography
  • Spectroscopy

Background:

  • Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy is typically a complementary local probe.
  • De novo crystal structure determination usually relies on X-ray diffraction, requiring an initial structural model.

Purpose of the Study:

  • To introduce Reverse EXAFS Analysis (REA), a novel ab initio framework.
  • To transform EXAFS spectroscopy into a primary tool for de novo crystal structure determination.
  • To enable structure solving in materials where diffraction methods fail.

Main Methods:

  • Integrating iterative FEFF simulations with a reverse-fitting algorithm.
  • Directly extracting crystallographic parameters (lattice constants, space group, atomic positions) from EXAFS oscillations.
  • Evaluating candidate models retrieved from crystallographic databases against EXAFS data.

Main Results:

  • Validated REA on LiCrO2 and CuFeO2.
  • Uncovered unexpected phase complexities in CuFeO2, identifying secondary CuFe2O4 and CuFe5O8 phases.
  • Demonstrated REA's ability to detect phases missed by conventional methods.

Conclusions:

  • REA establishes EXAFS as a stand-alone crystallographic technique.
  • This paradigm shift allows accurate structure solving in disordered, nanostructured, and novel materials.
  • REA overcomes limitations of traditional diffraction methods.