Description
Inorganic materials show a diverse range of important properties that are desirable for many contemporary, real-world applications. Good examples include recyclable battery cathode materials for energy storage and transport, porous solids for capture and storage of gases and molecular complexes for use in electronic devices. An understanding of the function of these materials is necessary in order to optimise their behaviour for real applications, hence the importance of 'structure–property relationships'.
The chapters presented in this volume deal with recent advances in the characterisation of crystalline materials. They include some familiar diffraction methods, thoroughly updated with modern advances. Also included are techniques that can now probe details of the three-dimensional arrangements of atoms in nanocrystalline solids, allowing aspects of disorder to be studied. Small-angle scattering, a technique that is often overlooked, can probe both ordered and disordered structures of materials at longer length scales than those probed by powder diffraction methods.
Addressing both physical principals and recent advances in their applications, Structure from Diffraction Methods covers:
- Powder Diffraction
- X-Ray and Neutron Single-Crystal Diffraction
- PDF Analysis of Nanoparticles
- Electron Crystallography
- Small-Angle Scattering
Ideal as a complementary reference work to other volumes in the series (Local Structural Characterisation and Multi Length-Scale Characterisation), or as an examination of the specific characterisation techniques in their own right, Structure from Diffraction Methods is a valuable addition to the Inorganic Materials Series.
Chapter
1.5.2 Unit Cell Determination (Indexing)
1.5.3 Preparing the Intensity Data for Structure Solution: Profile Fitting
1.5.5 Structure Refinement
1.6 Some Experimental Considerations in Powder XRD
1.6.1 Synchrotron versus Laboratory Powder XRD Data
1.6.2 Preferred Orientation
1.6.3 Phase Purity of the Powder Sample
1.6.4 Analysis of Peak Widths in Powder XRD Data
1.6.5 Applications of Powder XRD for In Situ Studies of Structural Transformations and Chemical Processes
1.7 Powder Neutron Diffraction versus Powder XRD
1.8 Validation of Procedures and Results in Structure Determination from Powder XRD Data
1.8.2 Validation before Direct-Space Structure Solution
1.8.3 Aspects of Validation following Structure Refinement
1.9 More Detailed Consideration of the Application of Powder XRD as a Fingerprint of Crystalline Phases
1.10 Examples of the Application of Powder XRD in Chemical Contexts
1.10.2 Structure Determination of Zeolites and Other Framework Materials
1.10.3 In Situ Powder XRD Studies of Materials Synthesis
1.10.4 Structure Determination of New Materials Produced by Solid-State Mechanochemistry
1.10.5 In Situ Powder XRD Studies of Solid-State Mechanochemical Processes
1.10.6 In Situ Powder XRD Studies of a Polymorphic Transformation
1.10.7 In Situ Powder XRD Studies of a Solid-State Reaction
1.10.8 Establishing Details of a Hydrogen-Bonding Arrangement by Powder Neutron Diffraction
1.10.9 Structure Determination of a Material Produced by Rapid Precipitation from Solution
1.10.10 Structure Determination of Intermediates in a Solid-State Reaction
1.10.11 Structure Determination of a Novel Aluminium Methylphosphonate
1.10.12 Structure Determination of Materials Prepared by Solid-State Dehydration/Desolvation Processes
1.10.13 Structure Determination of the Product Material from a Solid-State Photopolymerisation Reaction
1.10.14 Exploiting Anisotropic Thermal Expansion in Structure Determination
1.10.15 Rationalisation of a Solid-State Reaction
1.10.16 Structure Determination of Organometallic Complexes
1.10.17 Examples of Structure Determination of Some Polymeric Materials
1.10.18 Structure Determination of Pigment Materials
Chapter 2 X-Ray and Neutron Single-Crystal Diffraction
2.2 Solid-State Fundamentals
2.2.1 Translation Symmetry
2.2.3 An Introduction to Non-Ideal Behaviour
2.3 Scattering and Diffraction
2.3.1 Fundamentals of Radiation and Scattering
2.3.2 Diffraction of Monochromatic X-Rays
2.3.3 Diffraction of Polychromatic X-Rays
2.3.4 Diffraction of Neutrons
2.3.5 Some Competing and Complicating Effects
2.4.3 Measuring the Diffraction Pattern
2.4.4 Correcting for Systematic Errors
2.5.2 Patterson Synthesis
2.5.5 Completing a Partial Structure Model
2.6.1 Minimisation and Weights
2.6.2 Parameters, Constraints and Restraints
2.6.4 Computer Programs for Structure Solution and Refinement
2.7 Problem Structures, Special Topics, Validation and Interpretation
2.7.3 Pseudosymmetry, Superstructures and Incommensurate Structures
2.7.5 Distinguishing Element Types, Oxidation States and Spin States
2.7.7 Diffraction Experiments under Non-Ambient Conditions
2.7.8 Issues of Interpretation and Validation
Software Acknowledgements
Chapter 3 PDF Analysis of Nanoparticles
3.2 Pair Distribution Function
3.3 Data Collection Strategies
3.4.1 Calculation of G(r) from a Structural Model
3.5.1 Local Disorder versus Long-Range Average Order
3.5.3 Decorated ZnO Nanoparticle
3.6 Complementary Techniques
Chapter 4 Electron Crystallography
4.2.1 Fourier Transformation and Related Functions
4.2.3 Crystals and Crystal Structure Factors
4.2.4 Simple Description of Babinets Principle
4.3.1 Interaction between Electrons and Matter
4.3.2 Scanning Electron Microscopy
4.3.3 Transmission Electron Microscopy
4.4.1 X-Rays (Photons) versus Electrons
4.4.2 Scattering Power of an Atom
4.4.3 Crystal Structure and Electron Diffraction
4.4.4 Relationship between Real and Reciprocal Space
4.4.5 Friedels Law and Phase Restriction
4.4.6 Information on the 0th, 1st and Higher-Order Laue Zone
4.4.7 Determining Unit Cell Dimensions and Crystal Symmetry
4.4.8 Convergent Beam Electron Diffraction
4.5.1 Crystal Structure and TEM Images
4.5.3 Limitation of Structural Resolution
4.5.4 Electrostatic Potential and Structure Factors
4.6 The EC Method of Solving Crystal Structures
4.7.2 Electron Tomography
4.7.3 3D Electron Diffraction
Chapter 5 Small-Angle Scattering
5.2 General Principles of SAS
5.2.2 Differential Scattering Cross-Section
5.2.3 Non-Interacting Systems
5.2.4 Influence of Polydispersity
5.2.5 Asymptotic Forms of I(q)
5.2.6 Multilevel Structures
5.2.7 Non-Particulate Systems
5.2.8 Structure Factor of Interactions
5.2.9 Highly Ordered Structures
5.3 Instrumental Set-Up for SAXS
5.3.4 SAXS Instrument Layout
5.4 Instrumental Set-Up for SANS
5.4.4 SANS Instrument Layout
5.5 Additional Requirements for SAS
5.5.1 Combination with Wide-Angle Scattering
5.5.2 Instrumental Smearing Effects
5.5.3 Sample Environments
5.6 Application of SAS Methods
5.6.1 Real-Time and In Situ Studies
5.6.2 Ultra Small-Angle Scattering
5.6.3 Contrast Variation in SAS
5.6.4 Grazing-Incidence SAS
Structure from Diffraction Methods
：Inorganic Materials Series
( Inorganic Materials Series )
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