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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

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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.
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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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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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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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Updated: May 6, 2026

In situ Grazing Incidence Small Angle X-ray Scattering on Roll-To-Roll Coating of Organic Solar Cells with Laboratory X-ray Instrumentation
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Comparative study of X-ray charge-density data on CoSb3.

Mette Stokkebro Schmøkel1, Lasse Bjerg, Finn Krebs Larsen

  • 1Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark.

Acta Crystallographica. Section A, Foundations of Crystallography
|October 18, 2013
PubMed
Summary
This summary is machine-generated.

High-quality X-ray diffraction data from synchrotron sources is essential for accurate charge-density analysis of challenging materials like cobalt triantimonide (CoSb3), a promising thermoelectric material.

Keywords:
charge densitylow-temperature crystallographyquantum theory of atoms in moleculessynchrotron X-ray diffractionthermoelectric materials

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Crystallography

Background:

  • Cobalt triantimonide (CoSb3) is a promising thermoelectric material with a host-guest structure.
  • Accurate charge density analysis is crucial for understanding its thermoelectric properties.
  • CoSb3 presents significant challenges for experimental charge-density analysis due to heavy elements and high symmetry.

Purpose of the Study:

  • To determine the experimental requirements for high-quality charge-density analysis of CoSb3.
  • To compare experimental X-ray diffraction data from various sources for suitability.
  • To assess the quality of experimental structure factors against theoretical calculations.

Main Methods:

  • Experimental X-ray diffraction data collection on CoSb3 using different sources (synchrotron vs. conventional).
  • Comparison of experimental structure factors with theoretical structure factors from DFT calculations.
  • Analysis of charge density to understand bonding and atomic charges.

Main Results:

  • Data from high-intensity, high-energy synchrotron sources and small crystals are superior for charge-density analysis.
  • Synchrotron data significantly reduces extinction and absorption effects, which are difficult to correct accurately.
  • Experimental data quality is validated by comparison with theoretical DFT calculations.

Conclusions:

  • High-energy synchrotron X-ray diffraction is necessary for meaningful charge-density studies of challenging materials like CoSb3.
  • Careful experimental design is critical to overcome limitations posed by heavy elements and crystal perfection.
  • Improved charge-density analysis will enhance the understanding and development of CoSb3-based thermoelectric materials.