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Related Concept Videos

Metallic Solids02:37

Metallic Solids

18.5K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
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...
26.9K
Valence Bond Theory02:42

Valence Bond Theory

8.9K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.9K
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.5K
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...
14.5K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.3K
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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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell.

Olga A Blatova1, Vladislav T Osipov1, Valeria E Pavlova1

  • 1SCTMS, Samara State Technical University, Samara 443100, Russian Federation.

Inorganic Chemistry
|April 12, 2023
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Summary

Half of intermetallic crystal structures feature specific atomic configurations. Icosahedral local atomic configurations (LACs) are most common, influencing crystal connectivity and obeying close-packing models.

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Chemistry

Background:

  • Intermetallic compounds exhibit diverse crystal structures.
  • Understanding atomic arrangements is crucial for predicting material properties.
  • Previous studies focused on simpler atomic environments.

Purpose of the Study:

  • To analyze a large dataset of intermetallic crystal structures using a combined geometrical-topological approach.
  • To identify and characterize common local atomic configurations (LACs) within these structures.
  • To investigate the relationship between LACs, crystal connectivity, and stoichiometric rules.

Main Methods:

  • Analysis of 21,697 intermetallic crystal structures from the Inorganic Crystal Structure Database.
  • Application of a geometrical close-packing model to identify polyhedral atomic environments (icosahedral, cuboctahedral, twinned cuboctahedral).
  • Characterization of multi-shell local atomic configurations (LACs) up to four shells.

Main Results:

  • Half of the analyzed intermetallic structures contain identified LACs, with icosahedral LACs being the most frequent.
  • A two-shell LAC was found to strongly predetermine the overall topological type (connectivity) of the crystal structure.
  • The chemical and stoichiometric composition of LACs generally follows the close-packing model (N_k = 10k^2 + 2).

Conclusions:

  • Specific local atomic configurations are prevalent in intermetallic compounds.
  • These configurations dictate crystal connectivity and adhere to packing principles.
  • Deviations from observed regularities can signal crystallographic data inconsistencies or novel structural features.