Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

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...
Metallic Solids02:37

Metallic Solids

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. Many...
Unit Cells01:18

Unit Cells

A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
Structures of Solids02:22

Structures of Solids

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...
Determination of Crystal Structures01:29

Determination of Crystal Structures

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...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

The Hartree-Fock Exchange for Crystalline Systems: The Implementation with an (<i>All-Electron</i>) Gaussian-Type Basis Set and Numerical Evidence with Reference to Perovskites.

Journal of chemical theory and computation·2026
Same author

Structural, Electronic, and Magnetic Properties of KCrF<sub>3</sub>: A Quantum-Mechanical Investigation.

Inorganic chemistry·2026
Same author

Long-Range Configuration Interaction with an <i>Ab Initio</i> Short-Range Correction and an Asymptotic Lower Bound†.

The journal of physical chemistry. A·2024
Same author

Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function.

The journal of physical chemistry. A·2024
Same author

Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection.

Journal of computational chemistry·2024
Same author

Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement.

The Journal of chemical physics·2023

Related Experiment Video

Updated: May 29, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Maximum probability domains in crystals: the rock-salt structure.

Mauro Causà1, Andreas Savin

  • 1Dipartimento di Chimica Paolo Corradini, Universitá degli Studi di Napoli Federico II, Napoli, Italy. mauro.causa@unina.it

The Journal of Physical Chemistry. A
|October 1, 2011
PubMed
Summary

This study confirms that MX crystals with a rock-salt structure are ionic, using quantum mechanical calculations. Three methods show similar results, quantifying the ionic nature of these important materials.

More Related Videos

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
07:55

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

Published on: July 6, 2019

Related Experiment Videos

Last Updated: May 29, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
07:55

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

Published on: July 6, 2019

Area of Science:

  • Solid-state chemistry
  • Quantum mechanics
  • Materials science

Background:

  • MX crystals with rock-salt structures (M=Li, Na, K; X=F, Cl, Br, I) are commonly modeled as ionic compounds.
  • Previous studies have provided some evidence for this ionic description.

Purpose of the Study:

  • To investigate and quantify the ionic character of MX crystals in a rock-salt structure.
  • To compare the effectiveness of three distinct quantum mechanical analysis tools in characterizing these crystals.

Main Methods:

  • Quantum Theory of Atoms in Molecules (QTAIM)
  • Electron Localization Function (ELF)
  • Maximization of electron probability in spatial domains

Main Results:

  • All three methods consistently depicted similar spatial domains and electron probability distributions for the MX crystals.
  • The Quantum Theory of Atoms in Molecules and Electron Localization Function provided results consistent with existing literature.
  • The novel application of maximizing electron probability in spatial domains corroborated the ionic nature of these crystals.

Conclusions:

  • The study provides robust, multi-method evidence supporting the ionic model for rock-salt structured MX crystals.
  • The applied quantum mechanical tools offer complementary insights into chemical bonding in these materials.
  • This research quantifies the ionic bonding in MX crystals, relevant for materials science applications.