Related Experiment Video
Updated: May 8, 2026
08:46
Determining the Ice-binding Planes of Antifreeze Proteins by Fluorescence-based Ice Plane Affinity
Published on: January 15, 2014
Topological characterization of crystalline ice structures from coordination sequences
Carlos P Herrero1, Rafael Ramírez
1Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (CSIC), Campus de Cantoblanco, 28049 Madrid, Spain. ch@icmm.csic.es.
Physical Chemistry Chemical Physics : PCCP
|August 30, 2013
Summary
Researchers analyzed topological properties of crystalline ice structures using coordination sequences. A new topological density parameter was defined, revealing insights into ice polymorphs and their volumes, with exceptions for ices Ih and Ic due to voids.
Area of Science:
- Materials Science
- Crystallography
- Physical Chemistry
Background:
- Crystalline ice exhibits diverse polymorphs with unique structures.
- Understanding the topological properties of these phases is crucial for materials science.
Purpose of the Study:
- To investigate the topological characteristics of various crystalline ice phases.
- To define and utilize a new topological density parameter for ice polymorphs.
Main Methods:
- Analysis of coordination sequences up to 40 spheres for different ice polymorphs.
- Examination of asymptotic behavior and differences in site distribution (Mk~ak(2)).
- Calculation and correlation of topological density with ice phase volumes.
Main Results:
- A structure-dependent parameter 'a' was determined, ranging from 2.00 (ice VI) to 4.27 (ice XII).
- A topological density was defined based on parameter 'a' for solid water phases.
- Ices Ih and Ic showed deviations from the topological density-volume correlation due to significant void spaces.
Conclusions:
- Topological density provides a novel metric for characterizing ice structures.
- The study highlights the influence of structural voids on the relationship between topology and volume in ice phases.
More Related Videos
Related Concept Videos
01:29Determination 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...
02:58Crystal 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...
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...
02:22Structures 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...
02:46Crystal 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,...
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,...
02:33Lattice Centering and Coordination Number
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...
Types of Unit Cells
Imagine taking a large number of identical...
02:42Ionic 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...
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...