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

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...
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
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...
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...
The Seven Crystal Systems: Overview01:24

The Seven Crystal Systems: Overview

Crystals with various point group symmetries belong to different crystal classes, which are synonymous terms. Despite being in the same class, crystals may have distinct shapes, like cubes and octahedra. There are 32 three-dimensional point groups, all of which are systematically divided into seven crystal systems.The basic cubic crystal system, exemplified by NaCl, features orthogonal vectors (α = β = �� = 90°) of equal lengths (a = b = c). When specific requirements are not imposed on the...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

You might also read

Related Articles

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

Sort by
Same author

Nanofluidic systems for ionic intelligence.

Nanoscale horizons·2026
Same author

Dynamical universality and vibrational divergence in 2D supercooled liquids, quasicrystals, and crystals.

Soft matter·2026
Same author

Dynamic bidirectional coupling of membrane morphology and rod organization in flexible vesicles.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Vacancy defects in square-triangle tilings and their implications for quasicrystals formed by square-shoulder particles.

The Journal of chemical physics·2026
Same author

Machine-learned many-body potentials for charged colloids reveal gas-liquid spinodal instabilities only in the strong-coupling regime of primitive models.

The Journal of chemical physics·2026
Same author

Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations.

The Journal of chemical physics·2026

Related Experiment Video

Updated: Jun 22, 2026

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

Prediction of binary hard-sphere crystal structures.

Laura Filion1, Marjolein Dijkstra

  • 1Soft Condensed Matter, Debye Institute for NanoMaterials Science, Utrecht University, 3584 CC Utrecht, The Netherlands.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|June 13, 2009
PubMed
Summary
This summary is machine-generated.

We developed a new computational method to predict crystal structures in hard-core systems. This approach successfully identified known and novel binary crystal structures for mixtures of spheres with varying sizes.

More Related Videos

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
10:32

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Published on: April 23, 2021

Related Experiment Videos

Last Updated: Jun 22, 2026

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

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
10:32

Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

Published on: April 23, 2021

Area of Science:

  • Computational physics
  • Materials science
  • Crystallography

Background:

  • Predicting crystal structures is crucial for understanding material properties.
  • Hard-core systems, like mixtures of spheres, serve as fundamental models in statistical mechanics and materials science.
  • Accurate prediction of binary crystal structures remains a challenge, especially for systems with significant size differences.

Purpose of the Study:

  • To present a novel computational method for predicting close-packed crystal structures in hard-core systems.
  • To apply this method to binary mixtures of large and small hard spheres across a range of size ratios (0.4–0.84) and stoichiometries.
  • To identify both known and previously undiscovered binary crystal structures.

Main Methods:

  • Utilizing a hybrid approach combining a genetic algorithm (GA) and Monte Carlo simulations.
  • Employing simulated annealing to determine maximum packing density as a function of size ratio.
  • Systematically exploring various stoichiometries and diameter ratios for binary hard-sphere mixtures.

Main Results:

  • Successfully predicted known binary hard-sphere crystal structures, including those analogous to NaCl and AlB2.
  • Discovered novel crystal structures with symmetries corresponding to CrB, gammaCuTi, alphaIrV, HgBr2, AuTe2, and Ag2Se.
  • Identified additional structures lacking direct atomic analogs, expanding the known phase space for hard-sphere systems.

Conclusions:

  • The GA-Monte Carlo method is effective for predicting complex binary crystal structures in hard-core systems.
  • The study reveals a rich variety of binary crystal structures beyond those currently known, particularly within specific size ratio ranges.
  • The findings provide a foundation for further theoretical and experimental investigations into dense packing phenomena.