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Related Concept Videos

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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Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Metallic Solids02:37

Metallic Solids

18.4K
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....
18.4K
Alkyl Halides02:45

Alkyl Halides

16.6K
Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
16.6K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.1K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.1K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.5K
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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Updated: Jul 1, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Halide Superionic Conductors with Non-Close-Packed Anion Frameworks.

Jin-Da Luo1,2, Yixi Zhang3, Xiaobin Cheng2

  • 1Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China.

Angewandte Chemie (International Ed. in English)
|March 3, 2024
PubMed
Summary
This summary is machine-generated.

Non-close-packed anion frameworks unlock superionic conductivity in halide materials, outperforming traditional close-packed structures. This finding guides the design of advanced solid-state batteries.

Keywords:
UCl3-type frameworksfirst-principles computationshalidesolid electrolytessuperionic conductors

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Electrochemistry

Background:

  • Halide superionic conductors (SICs) are crucial for all-solid-state batteries.
  • Developing SICs requires designing halide structures for efficient ion transport.
  • Traditional close-packed anion frameworks have inherent limitations for fast ion conduction.

Purpose of the Study:

  • To investigate the limitations of close-packed anion frameworks in halide SICs.
  • To explore non-close-packed anion frameworks for enhanced ionic conductivity.
  • To identify novel halide SICs for energy storage applications.

Main Methods:

  • Ab initio molecular dynamics simulations.
  • Experimental validation of ionic conductivity.
  • High-throughput computational screening of material candidates.

Main Results:

  • Non-close-packed anion frameworks demonstrate significant potential for superionic conductivity.
  • The UCl3-type framework exhibits superionic conductivity for Li+, Na+, K+, and Ag+ ions.
  • The UCl3-type structure's conductivity is attributed to distorted sites and larger diffusion channels.

Conclusions:

  • Non-close-packed anion frameworks are key to achieving high ionic conductivity in halide SICs.
  • The UCl3-type framework is a promising scaffold for developing new SICs.
  • LiGaCl3 is identified as a potential candidate for halide SICs based on computational screening.