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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 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.
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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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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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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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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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Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related

D Zagorac1,2, H Müller3, S Ruehl3

  • 1Technicum Scientific Publishing, Stuttgart, Germany.

Journal of Applied Crystallography
|October 23, 2019
PubMed
Summary
This summary is machine-generated.

The Inorganic Crystal Structure Database now includes theoretical crystal structures, expanding its scope beyond experimental data. This update incorporates computational predictions, enhancing its value for materials science research.

Keywords:
ICSDInorganic Crystal Structure Databaseclassificationstandardizationtheoretical structures

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • The Inorganic Crystal Structure Database (ICSD) traditionally houses experimental crystal structure data.
  • Emerging computational methods now generate significant theoretical crystal structure data.
  • There was a need to integrate validated theoretical data into comprehensive materials databases.

Purpose of the Study:

  • To extend the scope of the ICSD to include peer-reviewed theoretical crystal structures.
  • To present a classification system for theoretical data within the ICSD.
  • To facilitate the comparison of experimental and theoretical crystal structure information.

Main Methods:

  • Inclusion of theoretical crystal structures published in peer-reviewed journals since 2017.
  • Evaluation and standardization of crystallographic information files (CIFs) for theoretical structures.
  • Development of new categories for classifying and comparing theoretical and experimental data.

Main Results:

  • The ICSD now encompasses a significant collection of evaluated theoretical crystal structures.
  • A new classification scheme for theoretical data has been established.
  • The database provides tools for comparing experimental and theoretical findings.

Conclusions:

  • The integration of theoretical structures significantly broadens the ICSD's coverage.
  • This expansion supports the discovery of new inorganic compounds and structures.
  • The updated ICSD serves as a more comprehensive resource for materials research.