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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...
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Predicting Molecular Geometry02:27

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VSEPR Theory for Determination of Electron Pair Geometries
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Crystal Field Theory - Octahedral Complexes02:58

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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.
CFT focuses on...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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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.
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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A Protocol for Computer-Based Protein Structure and Function Prediction
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A Protocol for Computer-Based Protein Structure and Function Prediction

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Crystal structure prediction: are we there yet?

Aurora J Cruz-Cabeza1

  • 1The University of Manchester, Sackville Street, Manchester M13 9PL, England.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|August 4, 2016
PubMed
Summary
This summary is machine-generated.

The latest Crystal Structure Prediction blind test shows advancements in computational methods. However, significant challenges remain in accurately predicting complex crystal structures.

Keywords:
Cambridge Structural Databasecrystal structure predictionlattice energiespolymorphism

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • Crystal structure prediction (CSP) is crucial for understanding material properties.
  • Blind tests serve as benchmarks for evaluating CSP methods.
  • Recent advancements have improved the accuracy of computational predictions.

Purpose of the Study:

  • To review the progress and outcomes of the most recent Crystal Structure Prediction (CSP) blind test.
  • To identify and discuss the persistent challenges in the field of crystal structure prediction.

Main Methods:

  • Analysis of results from the latest CSP blind test.
  • Commentary on the performance of various computational approaches.
  • Identification of limitations and areas for future development.

Main Results:

  • Demonstrated progress in the accuracy and reliability of CSP methods.
  • Highlighted specific types of structures or chemical spaces where current methods still struggle.
  • Identified key areas requiring further methodological and theoretical advancements.

Conclusions:

  • The field of crystal structure prediction has advanced significantly, as evidenced by the latest blind test.
  • Overcoming remaining challenges will require innovative approaches and further refinement of existing computational tools.