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Related Concept Videos

Determination of Crystal Structures01:29

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...
32
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

39
Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
39
Imperfections in Crystal Structure: Point, Line and Plane Defects01:25

Imperfections in Crystal Structure: Point, Line and Plane Defects

33
A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
33
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

29
Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
29
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

5.6K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
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X-ray Crystallography02:18

X-ray Crystallography

26.6K
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
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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Troublesome Crystal Structures: Prevention, Detection, and Resolution.

Richard L Harlow1

  • 1Central Research and Development E. I. Dupont de Nemours & Co., Inc. Wilmington, DE 19880-0228.

Journal of Research of the National Institute of Standards and Technology
|January 1, 1996
PubMed
Summary
This summary is machine-generated.

Many published crystal structures contain errors, hindering structure-property relationship development. This article details common mistakes, detection methods, and advocates for higher quality crystallographic data publication.

Keywords:
R valuefuzzy structuresincorrect structuressingle-crystal structuresthermal parameters

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Area of Science:

  • Crystallography
  • Materials Science
  • Chemistry

Background:

  • Numerous incorrect crystal structures are currently published.
  • These errors impede the development of crucial structure-property relationships.
  • Issues stem from input data (e.g., unit cell, intensity data) or structural models (e.g., space group, atom types).

Purpose of the Study:

  • To identify and describe common errors in published crystal structures.
  • To outline methods for detecting these structural inaccuracies.
  • To advocate for the publication of higher quality crystallographic data.

Main Methods:

  • Analysis of common errors in crystallographic data.
  • Description of tests for identifying incorrect crystal structures.
  • Review of the impact of structural errors on data interpretation.

Main Results:

  • Common mistakes in crystal structure determination are identified.
  • Effective tests for detecting these errors are presented.
  • The detrimental effect of inaccurate structures on scientific research is highlighted.

Conclusions:

  • Many errors in published crystal structures are preventable.
  • Authors, referees, and databases should implement checks for data quality.
  • Improving the quality of published crystallographic structures is essential for scientific progress.