Structure and Bonding in crystals

Structure and Bonding in crystals

1st Edition - October 28, 1981

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  • Editor: Michael O'Keeffe
  • eBook ISBN: 9780323141475

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Structure and Bonding in Crystals presents a new understanding of the older topics such as bond length, bond strength, and ionic radii. These concepts have been used by geochemists and geophysicists to systematize and predict phase transitions at high pressure. The final group of chapters deals with the problems of classifying complex solids and with systematic descriptions of the relationships between their structures. This book comprises 13 chapters, with the first presenting a historical perspective by Linus Pauling. The following chapters then go on to discuss quantum theory and crystal chemistry; pseudopotentials and crystal structure; quantum-defect orbital radii and the structural chemistry of simple solids; and a pseudopotential viewpoint of the electronic and structural properties of crystals. Other chapters cover elementary quantitative theory of chemical bonding; the role and significance of empirical and semiempirical correlations; theoretical probes of bonding in the disiloxy group; a comparison of experimental and theoretical bond length and angle variations; the role of nonbonded forces in crystals; molecules within infinite solids; charge density distributions; and some aspects of the ionic model of crystals. This book will be of interest to practitioners in the fields of chemistry, physics, and geology.

Table of Contents

  • List of Contributors


    Contents of Volume II

    1 Historical Perspective


    2 Quantum Theory and Crystal Chemistry



    3 Pseudopotentials and Crystal Structure

    I. Introduction

    II. Pseudopotentials

    III. Conclusions and the Future


    Quantum-Defect Orbital Radii and the Structural Chemistry of Simple Solids

    I. Introduction

    II. Review of Some Fundamental Concepts

    III. Relationship of the Orbital Radii to Hartree-Fock Wavefunctions

    IV. Orbital Electronegativities and Renormalized Orbital Radii

    V. The Problem of the Octet Binary Compounds

    VI. Conclusions


    A Pseudopotential Viewpoint of the Electronic and Structural Properties of Crystals

    I. Introduction

    II. Pseudopotentials and Structural Scales

    III. First-Principles Density-Functional Pseudopotentials

    IV. Trends in Orbital Radii

    V. Separation of Crystal Structural of 565 Binary AB Compounds

    VI. Summary


    Elementary Quantitative Theory of Chemical Bonding

    I. Introduction

    II. The Formulation

    III. The Bonding Energy

    IV. Fourth-Order Terms

    V. The Chemical Grip

    VI. AB Compounds

    VII. The Role of Noble Metal d States, Ion Distortion

    VIII. The s-p Hybridization Energy

    IX. The Oxygen Bridge

    X. Tetrahedral Complexes

    XI. Perovskites; The s-d Hybridization Energy

    XII. Central-Atom Hybrids and Bond Orbitals


    7 The Role and Significance of Empirical and Semiempirical Correlations

    I. Introduction

    II. Bonding Models

    III. Correlation of Electronic Configuration and Crystal Structure

    IV. Application of a Semiempirical Correlation


    8 Theoretical Probes of Bonding in the Disiloxy Group

    I. Introduction

    II. Theoretical Considerations

    III. Computational Details

    IV. Results and Discussion

    V. Conclusions


    9 A Comparison of Experimental and Theoretical Bond Length and Angle Variations for Minerals, Inorganic Solids, and Molecules

    I. Introduction

    II. Molecular Orbital Method

    III. The Molecular Structure of Orthosilicic Acid, Si(OH)4: A Comparison with the Shapes of SiO3(OH)3- and SiO2(OH)2-2-Anions in Hydrated Silicates

    IV. Force Constants and Optimized Geometry for the Disiloxy Unit of the Pyrosilicic Acid Molecule, He6Si2O7: A Comparison with Experimental Geometries and the Bulk Modulus of the Silica Polymorphs

    V. Si—Ο Bridging Bond Length-Bond Strength Sum and Angle Variations

    VI. Geometries of Molecules and Related Groups in Solids

    VII. Conclusions


    10 The Role of Nonbonded Forces in Crystals

    I. Introduction

    II. Structures Derived from That of Cristobalite

    III. Nonbonded or "One-Angle" Atomic Radii

    IV. Applications of Nonbonded Radii in Crystal Chemistry

    V. Nonbonded Interaction Potentials

    VI. What Is the Size of an Atom?


    11 Molecules within Infinite Solids

    I. Introduction

    II. Perturbation Theory

    III. Geometries of Inorganic Molecules

    IV. Simple versus Exact Theories

    V. Molecular Orbitals in Solids

    VI. Reactions in the Solid State


    12 Charge Density Distributions

    I. Introduction

    II. Electrostatic Properties from Diffraction Structure Factors

    III. Pseudoatoms in Diatomic Molecules

    IV. Valence Densities from Pseudoatoms

    V. Electrical Field Gradients

    VI. Conclusions


    13 Some Aspects of the Ionic Model of Crystals

    I. Introduction

    II. The Energy

    III. Bond Lengths

    IV. Ionic Radii

    V. Structural Predictions

    VI. Close Packing (Eutaxy)

    VII. van Der Waals Energy and Structure

    VIII. The Bulk Modulus and Elastic Constants

    IX. The Volume (Density)

    X. Polarizability and Polarization

    XI. Madelung Potentials and Energy Levels

    XII. Some Conclusions



Product details

  • No. of pages: 346
  • Language: English
  • Copyright: © Academic Press 1981
  • Published: October 28, 1981
  • Imprint: Academic Press
  • eBook ISBN: 9780323141475

About the Editor

Michael O'Keeffe

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