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Molecular and Ionic Solids

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Stereoisomerism

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Isomerism in Complexes
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Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...

Isomerism

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Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...

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Updated: Jun 10, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Isomorphism between ice and silica.

Gareth A Tribello¹, Ben Slater, Martijn A Zwijnenburg

¹Thomas Young Centre, University College London, London, WC1H 0AJ, United Kingdom.

Physical Chemistry Chemical Physics : PCCP

|July 16, 2010

Summary

This summary is machine-generated.

Computer simulations reveal surprising structural similarities between ice and silica crystalline phases. This correlation in tetrahedral networks arises from the link between material energy and local geometry, explaining shared crystal structures.

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Published on: August 1, 2018

Area of Science:

Materials Science
Crystallography
Computational Chemistry

Background:

Ice and silica share tetrahedral building units forming four-connected nets, yet exhibit distinct interatomic interactions.
Despite differences, common ice and silica phases surprisingly utilize similar crystallographic nets.
The vast number of potential crystal structures makes this overlap notable.

Purpose of the Study:

Investigate the origin of structural symmetry between ice and silica phases.
Understand the reasons for the incomplete nature of this structural overlap.
Explore the energetic and geometric relationships governing shared crystal structures.

Main Methods:

Utilized computer simulations to compare dense and open (zeolitic, clathratic) structures of ice and silica.
Analyzed the correlation between the energetics of isomorphic silica and water ice structures.
Linked material total energy to local geometric features to explain observed symmetries.

Main Results:

Demonstrated a strong correlation between the energetics of isomorphic silica and water ice structures.
Established that this correlation stems from the relationship between total energy and local geometry.
Identified potential low-energy, unsynthesized structures, including ice based on quartz and silica based on ice VI.

Conclusions:

The energetic and geometric properties of materials strongly influence their resulting crystal structures, leading to shared nets between ice and silica.
Computer simulations provide insights into the formation of isomorphic structures and predict novel crystalline phases.
Further research can explore these predicted structures and their potential applications.