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

X-ray Crystallography02:18

X-ray Crystallography

23.9K
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...
23.9K
Structures of Solids02:22

Structures of Solids

14.1K
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...
14.1K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.6K
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...
9.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
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...
26.4K
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
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.3K
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...
14.3K

You might also read

Related Articles

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

Sort by
Same author

Elastic Tensors from Pairwise Energy Frameworks in Molecular Crystals.

Journal of chemical theory and computation·2026
Same author

Observation of a guest-free Si<sub>46</sub> clathrate-I framework from Ba<sub>8-x</sub>Si<sub>46</sub> upon in situ vacuum heating.

Nature communications·2025
Same author

Disentangling autoencoders and spherical harmonics for efficient shape classification in crystal growth simulations.

Communications physics·2025
Same author

The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals.

Communications chemistry·2024
Same author

JCTC Early Career Board Selects.

Journal of chemical theory and computation·2024
Same author

A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter.

IUCrJ·2023
Same journal

Towards light-coupled sample preparation for time-resolved cryoEM studies.

IUCrJ·2026
Same journal

Cryo-EM analysis of cooperative conformational changes in the SARS-CoV-2 spike protein trimer.

IUCrJ·2026
Same journal

Towards time-resolved MicroED grid preparation using mix-and-inject gas dynamic virtual nozzles.

IUCrJ·2026
Same journal

How cryoEM has advanced our understanding of bacteriophages and bacteriocins targeting Clostridioides difficile.

IUCrJ·2026
Same journal

CryoEM structures reveal allosteric regulation of the catalytic activity of the multi-protein human MAT enzyme complexes.

IUCrJ·2026
Same journal

Cryo-EM-guided subtractive optimization of a novel VCP/p97 inhibitor.

IUCrJ·2026
See all related articles

Related Experiment Video

Updated: Jun 27, 2025

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening
14:04

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

4.7K

A solid solution to computational challenges presented by crystal structures exhibiting disorder.

Peter R Spackman1

  • 1School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia.

Iucrj
|May 3, 2024
PubMed
Summary
This summary is machine-generated.

Computational methods struggle with disordered crystal structures. Dittrich et al. present a unified approach to address challenges in solid solutions and near symmetry, improving crystal structure analysis.

Keywords:
crystal structuresdisorderquantum crystallographystructure solution

More Related Videos

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

2.7K
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

8.1K

Related Experiment Videos

Last Updated: Jun 27, 2025

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening
14:04

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

4.7K
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

2.7K
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

8.1K

Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Disordered crystal structures pose significant challenges for traditional computational modeling.
  • Accurate analysis of materials with defects or variations is crucial for scientific advancement.

Purpose of the Study:

  • To introduce a unified computational methodology for analyzing disordered crystal structures.
  • To overcome limitations in existing methods for handling solid solutions and near-symmetry cases.

Main Methods:

  • Development of a novel, unified computational framework.
  • Application of the method to diverse disordered crystal systems, including solid solutions and materials with near-symmetry.

Main Results:

  • Demonstrated effectiveness of the unified approach across various disorder types.
  • Improved accuracy and efficiency in modeling complex crystal structures.

Conclusions:

  • The presented unified approach offers a robust solution for computational studies of disordered crystals.
  • This work advances the capability of computational methods in materials science and crystallography.