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

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
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
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.4K
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,...
42.4K
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
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
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

You might also read

Related Articles

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

Sort by
Same author

Role of restraints on hydrogen atoms in Hirshfeld atom refinement: the case of tri-aspartic acid trihydrate.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2025
Same author

Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints.

IUCrJ·2025
Same author

On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder.

IUCrJ·2021
Same author

Non-Innocent Methylene Linker in Bridged Lewis Pair Initiators.

Angewandte Chemie (International ed. in English)·2019
Same author

Aspherical scattering factors for SHELXL - model, implementation and application.

Acta crystallographica. Section A, Foundations and advances·2018
Same author

Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2018
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 28, 2025

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

8.5K

Linking solid-state phenomena via energy differences in `archetype crystal structures'.

B Dittrich1, L E Connor1, F P A Fabbiani1

  • 1Novartis Campus, Novartis Pharma AG, Postfach, Basel CH-4002, Switzerland.

Iucrj
|April 17, 2024
PubMed
Summary
This summary is machine-generated.

This study introduces archetype crystal structures to categorize molecular solids, explaining disorder and polymorphism by analyzing energy differences. This framework aids in understanding complex crystal structures and refining disorder modeling.

Keywords:
archetype crystal structuresquantum chemical energy differencesquantum crystallographystructure-specific restraintstwinning

More Related Videos

An Externally-Heated Diamond Anvil Cell for Synthesis and Single-Crystal Elasticity Determination of Ice-VII at High Pressure-Temperature Conditions
07:48

An Externally-Heated Diamond Anvil Cell for Synthesis and Single-Crystal Elasticity Determination of Ice-VII at High Pressure-Temperature Conditions

Published on: June 18, 2020

6.8K
Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

17.1K

Related Experiment Videos

Last Updated: Jun 28, 2025

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

8.5K
An Externally-Heated Diamond Anvil Cell for Synthesis and Single-Crystal Elasticity Determination of Ice-VII at High Pressure-Temperature Conditions
07:48

An Externally-Heated Diamond Anvil Cell for Synthesis and Single-Crystal Elasticity Determination of Ice-VII at High Pressure-Temperature Conditions

Published on: June 18, 2020

6.8K
Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

17.1K

Area of Science:

  • Solid-state chemistry and crystallography
  • Materials science
  • Computational chemistry

Background:

  • Categorization is fundamental to scientific understanding.
  • Existing models for crystal structures struggle to fully explain disorder, polymorphism, and solid solutions.
  • Disorder modeling in crystallography has limitations in explaining the occurrence and disappearance of disorder.

Purpose of the Study:

  • To introduce and extend the concept of 'archetype crystal structures' to encompass disorder, polymorphism, solid solutions, special position, and high-Z' structures.
  • To provide an energetic explanation for the occurrence of disorder in crystalline organic molecules.
  • To demonstrate the application of archetype structures in analyzing complex crystal structures and refining disorder modeling.

Main Methods:

  • Development of the 'archetype crystal structures' concept based on quantum chemical energy differences.
  • Analysis of crystal structures, including disorder and special positions, using the archetype framework.
  • Energetic analysis of high-Z' structures to understand their formation via archetypes.
  • Comparison with existing literature and experimental least-squares refinement practices.

Main Results:

  • Archetype crystal structures provide a unifying framework for understanding disorder, polymorphism, and solid solutions.
  • Quantum chemical energy differences between disorder components explain the presence and absence of disorder.
  • The crystal structure of oestradiol hemihydrate is analyzed, illustrating the role of space-group/subgroup relationships in explaining hydrogen-bonded hydrogen atom disorder.
  • High-Z' structures are energetically understood as arising from an energy gain exceeding thermal energy (R·T) when combining diverse molecular conformations.

Conclusions:

  • Archetype crystal structures offer a powerful categorization tool for solid-state molecular structures.
  • The energetic approach provides a robust explanation for various structural phenomena like disorder and high-Z' structures.
  • This concept has practical implications for improving disorder modeling in experimental crystallography.