Note: Intro -- Functional Oxides -- Contents -- Inorganic Materials Series Preface -- Preface -- List of Contributors -- 1 Noncentrosymmetric Inorganic Oxide Materials: Synthetic Strategies and Characterisation Techniques -- 1.1 Introduction -- 1.2 Strategies toward Synthesising Noncentrosymmetric Inorganic Materials -- 1.3 Electronic Distortions -- 1.3.1 Metal Oxyfluoride Systems -- 1.3.2 Salt-Inclusion Solids -- 1.3.3 Borates -- 1.3.4 Noncentrosymmetric Coordination Networks -- 1.4 Properties Associated with Noncentrosymmetric Materials -- 1.4.1 Second-Harmonic Generation -- 1.4.2 Piezoelectricity -- 1.4.3 Pyroelectricity -- 1.4.4 Ferroelectricity -- 1.5 Outlook - Multifunctional Materials -- 1.5.1 Perovskites -- 1.5.2 Hexagonal Manganites -- 1.5.3 Metal Halide and Oxy-Halide Systems -- 1.6 Concluding Thoughts -- 1.6.1 State of the Field -- Acknowledgements -- References -- 2 Geometrically Frustrated Magnetic Materials -- 2.1 Introduction -- 2.2 Geometric Frustration -- 2.2.1 Definition and Criteria: Subversion of the Third Law -- 2.2.2 Magnetism Short Course -- 2.2.3 Frustrated Lattices - The Big Four -- 2.2.4 Ground States of Frustrated Systems: Consequences of Macroscopic Degeneracy -- 2.3 Real Materials -- 2.3.1 The Triangular Planar (TP) Lattice -- 2.3.2 The Kagom< -- eacute> -- Lattice -- 2.3.3 The Face-Centred Cubic Lattice -- 2.3.4 The Pyrochlores and Spinels -- 2.3.5 Other Frustrated Lattices -- 2.4 Concluding Remarks -- References -- 3 Lithium Ion Conduction in Oxides -- 3.1 Introduction -- 3.2 Sodium and Lithium < -- beta> -- -Alumina -- 3.3 Akali Metal Sulfates and the Effect of Anion Disorder on Conductivity -- 3.4 LISICON and Related Phases -- 3.5 Lithium Conduction in NASICON-Related Phases -- 3.6 Doped Analogues of LiZr2(PO4)3 -- 3.7 Lithium Conduction in the Perovskite Structure -- 3.7.1 The Structures of Li3xLa2/3-xTiO3. , 3.7.2 Doping Studies of Lithium Perovskites -- 3.8 Lithium-Containing Garnets -- References -- 4 Thermoelectric Oxides -- 4.1 Introduction -- 4.2 How to Optimise Thermoelectric Generators (TEG) -- 4.2.1 Principle of a TEG -- 4.2.2 The Figure of Merit -- 4.2.3 Beyond the Classical Approach -- 4.3 Thermoelectric Oxides -- 4.3.1 Semiconducting Oxides and the Heikes Formula -- 4.3.2 NaxCoO2 and the Misfit Cobaltate Family -- 4.3.3 Degenerate Semiconductors -- 4.3.4 All-Oxide Modules -- 4.4 Conclusion -- Acknowledgements -- References -- 5 Transition Metal Oxides: Magnetoresistance and Half-Metallicity -- 5.1 Introduction -- 5.2 Magnetoresistance: Concepts and Development -- 5.2.1 Phenomenon of Magnetoresistance: Metallic Multilayers and Anisotropic Magnetoresistance (AMR) -- 5.2.2 Giant Magnetoresistance (GMR) Effect -- 5.2.3 Colossal Magnetoresistance (CMR) in Perovskite Oxomanganates -- 5.2.4 Tunnelling Magnetoresistance (TMR) and Magnetic Tunnel Junctions (MTJ) -- 5.2.5 Powder, Intrinsic and Extrinsic MR -- 5.3 Half-Metallicity -- 5.3.1 Half-Metallicity in Heusler Alloys -- 5.3.2 Half-Metallic Ferro/Ferrimagnets, Antiferromagnets -- 5.4 Oxides Exhibiting Half-Metallicity -- 5.4.1 CrO2 -- 5.4.2 Fe3O4 and Other Spinel Oxides -- 5.4.3 Perovskite Oxomanganates -- 5.4.4 Double Perovskites -- 5.5 Magnetoresistance and Half-Metallicity of Double Perovskites -- 5.5.1 Double Perovskite Structure -- 5.5.2 Ordering and Anti-Site (AS) Disorder in Double Perovskites -- 5.5.3 Electronic Structure and Magnetic Properties of Double Perovskites -- 5.5.4 Magnetoresistance and Half-Metallicity in Double Perovskites -- 5.5.5 High Curie Temperature (TC) Double Perovskites and Room Temperature MR -- 5.6 Spintronics - The Emerging Magneto-Electronics -- 5.7 Summary -- Acknowledgements -- References -- Index.

Note: Front Cover -- Comprehensive Organometallic Chemistry IV -- Copyright -- Contents of Volume 1 -- Editor Biographies -- Editors in Chief -- Volume Editors -- Contributors to Volume 1 -- Preface -- Introduction: Volume I -- Models for Understanding Main Group and Transition Metal Bonding -- 1.02.1. Introduction -- 1.02.2. Primogenic repulsion: Orbital size effects in bonding in the periodic table -- 1.02.3. The 2-center 2-electron heterocovalent bond and polar covalence theory -- 1.02.4. The 2-center 2-electron dative bond -- 1.02.5. Complementarity of qualitative hybridization theory and molecular orbital theory -- 1.02.6. Lone pair bond weakening and its influence on organometallic chemistry -- 1.02.7. Beyond the 2-center 2-electron bond -- 1.02.8. Examples of using Bent's rule, hybridization, and structure in the main group -- 1.02.9. Hybridization theory and the transition metals -- 1.02.10. Practical evaluation of metal-ligand bond interactions for applications in catalysis -- 1.02.11. Concluding remarks -- Acknowledgment -- References -- Reversible Homolysis of Metal-Carbon Bonds -- 1.03.1. Introduction -- 1.03.2. General aspects of homolytic metal-carbon bond cleavage -- 1.03.2.1. Energy profile for thermal activation -- 1.03.2.2. Photoinduced cleavage -- 1.03.2.3. The ``persistent radical effect´´ -- 1.03.2.4. Thermal stability -- 1.03.2.5. Bond cleavage activation parameters -- 1.03.2.6. Bond formation activation parameters -- 1.03.2.7. Calorimetric studies of metal-carbon bond strengths -- 1.03.2.8. Other methods to measure BDFEs/BDEs -- 1.03.2.8.1. Equilibrium measurements -- 1.03.2.8.2. Decomposition kinetics -- 1.03.2.8.3. Electrochemical simulations -- 1.03.2.9. Computational studies -- 1.03.3. Reversible metal-carbon bond homolysis in biochemistry -- 1.03.3.1. Vitamin B12 and derivatives: General aspects. , 1.03.3.2. Coenzyme B12-dependent enzymatic reactions involving cobalt(III)-carbon bond homolysis -- 1.03.3.3. Radical S-adenosyl-l-methionine -- 1.03.3.4. Metal-carbon bond homolysis in other enzymes -- 1.03.4. Reversible metal-carbon bond homolysis in metal-mediated and -catalyzed organic transformations -- 1.03.4.1. General aspects of radical reactions in the presence of metals -- 1.03.4.2. Metal-based radical generations -- 1.03.4.2.1. By reduction of a polar R-Y bond -- 1.03.4.2.1.1. By atom/group transfer (AT/GT) -- 1.03.4.2.1.2. By electron transfer (ET) -- 1.03.4.2.2. By H atom transfer (HAT) to an alkene -- 1.03.4.2.3. By metal-carbon bond homolysis -- 1.03.4.3. Role of metal-carbon bonds in radical reactions -- 1.03.4.3.1. Hydrogenation -- 1.03.4.3.2. Dehydrometallation -- 1.03.4.3.3. Alkyl-hydride reductive elimination -- 1.03.4.3.4. Dialkyl reductive elimination -- 1.03.4.3.5. Alkyl transfer to an electrophile -- 1.03.4.3.6. Oxidation -- 1.03.4.3.7. Transmetalation -- 1.03.5. Reversible metal-carbon bond homolysis in controlled radical polymerization -- 1.03.5.1. General aspects of organometallic-mediated radical polymerization (OMRP) -- 1.03.5.2. Titanium -- 1.03.5.3. Vanadium -- 1.03.5.4. Chromium -- 1.03.5.5. Molybdenum -- 1.03.5.6. Manganese and rhenium -- 1.03.5.7. Iron -- 1.03.5.8. Ruthenium and osmium -- 1.03.5.9. Cobalt -- 1.03.5.9.1. Porphyrin systems -- 1.03.5.9.2. β-Diketonate systems -- 1.03.5.9.3. Other planar macrocyclic systems -- 1.03.5.9.4. Other ligand systems -- 1.03.5.10. Rhodium -- 1.03.5.11. Copper -- Acknowledgment -- References -- Very Low Oxidation States in Organometallic Chemistry -- Nomenclature -- 1.04.1. Preface -- 1.04.1.1. Main-group (organo)metal polyanions -- 1.04.1.2. Mononuclear metal anions -- 1.04.2. Organometallic compounds with negative oxidation states of the transition metal. , 1.04.2.1. Comment on oxidation state formalism and redox non-innocence -- 1.04.2.2. Carbonyl metallates -- 1.04.2.2.1. Reactivity of anionic carbonyl metallates -- 1.04.2.3. Isonitrile-based metallates -- 1.04.2.4. Alkene metallate complexes -- 1.04.2.4.1. Homoleptic arene-based metallate complexes -- 1.04.2.4.2. Synthesis and structure of arene metallates -- 1.04.2.4.3. Reactivity -- 1.04.2.5. Carbene-based metallates -- 1.04.2.6. Honorable mentions -- 1.04.3. Concluding remarks and outlook -- Acknowledgment -- References -- Very High Oxidation States in Organometallic Chemistry -- Abbreviations -- 1.05.1. Introduction -- 1.05.2. Metal alkyl complexes -- 1.05.3. Metal aryl complexes -- 1.05.4. Alkyl- and aryl complexes with oxo, imido and nitrido ligands -- 1.05.5. Carbenes and carbynes -- 1.05.6. Cyclopentadienyl complexes -- 1.05.7. Hydride -- 1.05.8. Silyl chemistry -- 1.05.8.1. Halogenation reactions -- 1.05.9. One-electron oxidizing agents -- 1.05.10. Conclusion -- Acknowledgment -- References -- Characterization Methods for Paramagnetic Organometallic Complexes -- 1.06.1. Introduction -- 1.06.2. Electron paramagnetic resonance (EPR) spectroscopy -- 1.06.2.1. Introduction -- 1.06.2.2. Theory -- 1.06.2.3. Continuous wave (CW) EPR spectroscopy -- 1.06.2.3.1. X-band EPR spectroscopy -- 1.06.2.3.2. High field EPR -- 1.06.2.4. Pulsed EPR spectroscopy -- 1.06.3. Magnetic circular dichroism (MCD) spectroscopy -- 1.06.3.1. Introduction -- 1.06.3.2. Theory -- 1.06.3.3. Applications -- 1.06.4. X-ray absorption spectroscopy -- 1.06.4.1. Introduction -- 1.06.4.2. Theory -- 1.06.4.3. Applications -- 1.06.5. Nuclear magnetic resonance -- 1.06.5.1. Introduction -- 1.06.5.2. Theory -- 1.06.5.3. Applications -- 1.06.6. Conclusion -- References -- Computational Methods in Organometallic Chemistry -- 1.07.1. Introduction. , 1.07.2. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) -- 1.07.2.1. Functional -- 1.07.2.2. Basis set -- 1.07.2.3. Additional considerations -- 1.07.2.4. Beginning calculations -- 1.07.2.4.1. Geometries and geometry optimization -- 1.07.2.4.2. Single point calculation -- 1.07.2.4.3. Software and common programs -- 1.07.2.5. Closed Shell systems and restricted Kohn-Sham (RKS) -- 1.07.2.6. Open Shell systems and unrestricted Kohn-Sham (UKS) -- 1.07.2.7. Broken symmetry calculations -- 1.07.2.7.1. Case study 1: Broken symmetry calculations of (iPrPDI)FeN2 -- 1.07.2.8. Determining the correct solution -- 1.07.2.9. F-elements -- 1.07.2.10. Limitations of DFT -- 1.07.3. Ab initio methods -- 1.07.3.1. Case study 2: Multiconfigurational calculations of an iron nitrosyl complex -- 1.07.4. Configuration interaction/multiplet calculations -- 1.07.4.1. Simple configuration interaction model for spectroscopy -- 1.07.4.2. Charge transfer model for spectroscopy -- 1.07.4.2.1. Case study 3: Multiplet theory for quantifying lanthanide covalency -- 1.07.5. Experimental applications -- 1.07.5.1. Benchmarking computations with experimental data -- 1.07.5.2. UV-visible spectroscopy -- 1.07.5.2.1. Case study 4: Calculated photodynamics and UV-visible spectroscopy in a ruthenium nitrosyl complex -- 1.07.5.3. Infrared spectroscopy -- 1.07.5.3.1. Case study 5: DFT calculations of infrared spectra for iron nitrosyl complexes -- 1.07.5.4. Nuclear magnetic resonance spectroscopy -- 1.07.5.4.1. Case study 6: Computationally predicting olefin metathesis intermediates with 13C NMR spectroscopy -- 1.07.5.5. Electron paramagnetic resonance spectroscopy -- 1.07.5.5.1. Computational methods for electron paramagnetic resonance spectroscopy -- 1.07.5.5.2. Case study 7: Electron paramagnetic resonance spectroscopy of Ti3+-Al and Th3+-Al bimetallics. , 1.07.5.6. Magnetism -- 1.07.5.6.1. Case study 8: Electronic structures of plutonium single molecule magnets -- 1.07.5.7. Mössbauer spectroscopy -- 1.07.5.7.1. Computational methods for Mössbauer spectroscopy -- 1.07.5.7.2. Case study 9: Mössbauer spectroscopy of (iPrPDI)Fe(N2)2 -- 1.07.5.8. X-ray absorption spectroscopy (XAS) -- 1.07.5.8.1. Computational methods for X-ray absorption spectroscopy -- 1.07.5.8.2. Case study 10: Ni K-edge X-ray absorption spectroscopy of (iPr2NNF6)NiNO -- 1.07.5.8.3. Case study 11: Ligand K-edge X-ray absorption spectroscopy for evaluating lanthanide covalency -- 1.07.5.9. X-ray emission spectroscopy (XES) -- 1.07.5.9.1. Case study 12: Evaluating XES capabilities for probing NO coordination modes and reduction -- 1.07.6. Mechanism -- 1.07.6.1. Computational methods for calculating reaction mechanisms -- 1.07.6.1.1. Case study 13: Mechanism of CCO2 bond formation at Cu, Rh and Pd -- 1.07.7. Current limitations and outlook -- 1.07.7.1. Case study 14: The ever elusive Grignard reaction -- Acknowledgment -- References -- f-Element Organometallic Single-Molecule Magnets -- 1.08.1. Introduction -- 1.08.1.1. Single-molecule magnetism -- 1.08.2. Single-molecule magnetism in lanthanide organometallics -- 1.08.2.1. Lanthanide metallocene single-molecule magnets -- 1.08.2.1.1. SMMs based on [Cp2Ln(μ-X)]n metallocene units -- 1.08.2.1.2. Lanthanide half-sandwich complexes as SMMs -- 1.08.2.1.3. Lanthanide metallocene SMMs with radical bridging ligands -- 1.08.2.1.4. Cationic dysprosium metallocene SMMs [(CpR)2Dy]+ -- 1.08.2.2. Lanthanide single-molecule magnets based on cyclooctatetraene ligands -- 1.08.2.3. Organometallic lanthanide SMMs containing 4-, 6-, or 7-membered rings -- 1.08.2.3.1. Lanthanide SMMs with η4-cyclobutadienyl ligands -- 1.08.2.3.2. Lanthanide SMMs with η6-arene or η7-cycloheptatrienyl ligands. , 1.08.2.4. Lanthanide organometallic SMMs based on σ-bonded ligands.

Note: Molecular Materials -- Contents -- Inorganic Materials Series Preface -- Preface -- List of Contributors -- 1 Metal-Based Quadratic Nonlinear Optical Materials -- 1.1 Introduction -- 1.2 Basic Concepts of Second-Order Nonlinear Optics -- 1.2.1 Introduction to Nonlinear Molecular Materials -- 1.2.2 Molecular Engineering of Quadratic NLO Chromophores -- 1.2.3 Experimental Measurements of Second-Order NLO Activities -- 1.3 Dipolar Metal Complexes -- 1.3.1 Metal Complexes as Donor Groups -- 1.3.2 Metal Complexes as Acceptor Groups -- 1.3.3 Bimetallic Push-Pull Complexes -- 1.3.4 Metal Complexes as < -- pi> -- -Conjugated Bridges -- 1.4 Octupolar Metal Complexes -- 1.4.1 Metal as Peripheral Donor (or Acceptor) Substituent -- 1.4.2 Metal as Template -- 1.4.3 Conformational Studies Using Second-Order NLO Activity Measurements -- 1.5 Switching Optical Nonlinearities of Metal Complexes -- 1.5.1 Redox Switching of Quadratic Nonlinearities -- 1.5.2 Acid/Base Switching of Quadratic Nonlinearities -- 1.5.3 Photoswitching of Quadratic Nonlinearities -- 1.6 Towards the Design of Pre-Organised Materials -- 1.6.1 Supramolecular Octupolar Self-Ordering Within Metallodendrimers -- 1.6.2 Engineering of NLO-Active Crystals -- 1.7 Conclusions -- References -- 2 Physical Properties of Metallomesogens -- 2.1 Introduction -- 2.2 Overview of Mesophases -- 2.3 Optical Properties -- 2.3.1 Birefringence -- 2.3.2 Light Absorption and Colour -- 2.3.3 Luminescence -- 2.3.4 Nonlinear Optical Properties -- 2.4 Electrical Properties -- 2.4.1 Electrical Conductivity -- 2.4.2 Photoconductivity -- 2.4.3 Electrochromism -- 2.4.4 Ferroelectricity -- 2.5 Magnetic Properties -- 2.5.1 Magnetic Anisotropy and Alignment in External Magnetic Fields -- 2.5.2 Spin-Crossover Phenomena -- 2.5.3 Single Molecule Magnets -- 2.6 Conclusions -- References -- 3 Molecular Magnetic Materials. , 3.1 Introduction -- 3.1.1 History of Measurements -- 3.2 Basic Concepts -- 3.2.1 Magnetisation and Susceptibility -- 3.2.2 The Curie and Curie-Weiss Laws -- 3.2.3 Other Measurements -- 3.2.4 Orbital Angular Momentum -- 3.3 The Van Vleck Equation -- 3.3.1 Application of the Van Vleck Formula to an Isolated, Spin-Only Metal Complex -- 3.3.2 Deviations from the Curie Law: Zero-Field Splitting -- 3.3.3 Exchange Coupling -- 3.4 Dimensionality of Magnetic Systems -- 3.4.1 Lattice Dimensionality vs Single Ion Anisotropy -- 3.4.2 Mean or Molecular Field Approximation in Any Dimension and Any Value of S -- 3.4.3 One-Dimensional Systems -- 3.4.4 Two-Dimensional Magnetic Materials -- 3.4.5 Three-Dimensional Magnetic Materials -- 3.5 Switchable and Hybrid Systems and Future Perspectives -- 3.5.1 Bistable and Switchable Magnetic Materials -- 3.5.2 Multifunctional Magnetic Materials -- 3.6 Conclusions -- References -- 4 Molecular Inorganic Conductors and Superconductors -- 4.1 Introduction -- 4.2 Families of Molecular Conductors and Superconductors -- 4.2.1 From Molecules to Conductors and Superconductors -- 4.2.2 Organic Metals and Superconductors -- 4.2.3 Transition Metal Complex-Based Conducting Systems -- 4.3 Systems Based on Metal Bis-Dithiolene Complexes -- 4.3.1 Synthesis of Metal Bis-Dithiolene Complexes -- 4.3.2 Synthesis of Conductors and Superconductors Based on Metal Bis-Dithiolene Complexes -- 4.3.3 Superconductors Based on [M(dmit)2] Complexes -- 4.3.4 Conductors Based on Neutral Metal Bis-Dithiolene Complexes -- 4.4 Towards the Application of Molecular Inorganic Conductors and Superconductors -- 4.4.1 Processing Methods -- 4.4.2 Films and Nanowires of Molecular Inorganic Conductors -- 4.5 Conclusions -- Acknowledgements -- References -- 5 Molecular Nanomagnets -- 5.1 Introduction -- 5.2 A Very Brief Introduction to Magnetochemistry -- 5.3 Techniques. , 5.3.1 Magnetometry -- 5.3.2 AC Magnetometry -- 5.3.3 Micro-SQUIDs -- 5.3.4 Specific Heat -- 5.3.5 Torque Magnetometry -- 5.3.6 Electron Paramagnetic Resonance (EPR) Spectroscopy -- 5.3.7 Inelastic Neutron Scattering (INS) -- 5.3.8 Nuclear Magnetic Resonance (NMR) Spectroscopy -- 5.4 Single Molecule Magnets -- 5.4.1 Physics of Single Molecule Magnets -- 5.4.2 Chemistry of Single Molecule Magnets -- 5.5 Emerging Trends -- 5.5.1 Monometallic SMMs -- 5.5.2 Molecular Spintronics -- 5.5.3 Quantum Information Processing -- 5.5.4 Antiferromagnetic (AF) Rings and Chains -- 5.5.5 Magnetocaloric Effect -- 5.5.6 High Symmetry Polyhedra and Spin Frustration -- 5.5.7 Single Chain Magnets -- References -- Index.

Note: Cover -- Title Page -- Copyright -- Contents -- Inorganic Materials Series Preface -- Preface -- List of Contributors -- Chapter 1 Powder Diffraction -- 1.1 Introduction -- 1.2 The Similarities and Differences between Single-Crystal XRD and Powder XRD -- 1.3 Qualitative Aspects of Powder XRD: Fingerprinting of Crystalline Phases -- 1.4 Quantitative Aspects of Powder XRD: Some Preliminaries Relevant to Crystal Structure Determination -- 1.4.1 Relationship between a Crystal Structure and its Diffraction Pattern -- 1.4.2 Comparison of Experimental and Calculated Powder XRD Patterns -- 1.5 Structure Determination from Powder XRD Data -- 1.5.1 Overview -- 1.5.2 Unit Cell Determination (Indexing) -- 1.5.3 Preparing the Intensity Data for Structure Solution: Profile Fitting -- 1.5.4 Structure Solution -- 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 -- 1.8.1 Overview -- 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 -- 1.10.1 Overview -- 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 -- 1.11 Concluding Remarks -- References -- Chapter 2 X-Ray and Neutron Single-Crystal Diffraction -- 2.1 Introduction -- 2.2 Solid-State Fundamentals -- 2.2.1 Translation Symmetry -- 2.2.2 Other 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 Experimental Methods -- 2.4.1 Radiation Sources -- 2.4.2 Single Crystals -- 2.4.3 Measuring the Diffraction Pattern -- 2.4.4 Correcting for Systematic Errors -- 2.5 Structure Solution. , 2.5.1 Direct Methods -- 2.5.2 Patterson Synthesis -- 2.5.3 Symmetry Arguments -- 2.5.4 Charge Flipping -- 2.5.5 Completing a Partial Structure Model -- 2.6 Structure Refinement -- 2.6.1 Minimisation and Weights -- 2.6.2 Parameters, Constraints and Restraints -- 2.6.3 Refinement Results -- 2.6.4 Computer Programs for Structure Solution and Refinement -- 2.7 Problem Structures, Special Topics, Validation and Interpretation -- 2.7.1 Disorder -- 2.7.2 Twinning -- 2.7.3 Pseudosymmetry, Superstructures and Incommensurate Structures -- 2.7.4 Absolute Structure -- 2.7.5 Distinguishing Element Types, Oxidation States and Spin States -- 2.7.6 Valence Effects -- 2.7.7 Diffraction Experiments under Non-Ambient Conditions -- 2.7.8 Issues of Interpretation and Validation -- Software Acknowledgements -- References -- Chapter 3 PDF Analysis of Nanoparticles -- 3.1 Introduction -- 3.2 Pair Distribution Function -- 3.3 Data Collection Strategies -- 3.4 Data Treatment -- 3.4.1 Calculation of G(r) from a Structural Model -- 3.4.2 Data Modelling -- 3.5 Examples -- 3.5.1 Local Disorder versus Long-Range Average Order -- 3.5.2 ZnSe Nanoparticle -- 3.5.3 Decorated ZnO Nanoparticle -- 3.6 Complementary Techniques -- References -- Chapter 4 Electron Crystallography -- 4.1 Introduction -- 4.2 Crystal Description -- 4.2.1 Fourier Transformation and Related Functions -- 4.2.2 Lattices -- 4.2.3 Crystals and Crystal Structure Factors -- 4.2.4 Simple Description of Babinets Principle -- 4.3 Electron Microscopy -- 4.3.1 Interaction between Electrons and Matter -- 4.3.2 Scanning Electron Microscopy -- 4.3.3 Transmission Electron Microscopy -- 4.4 Electron Diffraction -- 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 Imaging -- 4.5.1 Crystal Structure and TEM Images -- 4.5.2 Image Resolution -- 4.5.3 Limitation of Structural Resolution -- 4.5.4 Electrostatic Potential and Structure Factors -- 4.5.5 Image Simulation -- 4.6 The EC Method of Solving Crystal Structures -- 4.6.1 1D Structures -- 4.6.2 2D Structures -- 4.6.3 3D Structures -- 4.7 Other TEM Techniques -- 4.7.1 STEM and HAADF -- 4.7.2 Electron Tomography -- 4.7.3 3D Electron Diffraction -- 4.8 Conclusion -- Acknowledgment -- References -- Chapter 5 Small-Angle Scattering -- 5.1 Introduction -- 5.2 General Principles of SAS -- 5.2.1 Momentum Transfer -- 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 -- 5.3.1 Synchrotron Source -- 5.3.2 X-Ray Optics -- 5.3.3 X-Ray Detectors -- 5.3.4 SAXS Instrument Layout -- 5.4 Instrumental Set-Up for SANS -- 5.4.1 Neutron Sources -- 5.4.2 Neutron Optics -- 5.4.3 Neutron Detectors -- 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 -- 5.7 Conclusion -- Acknowledgements -- References -- Index.

Note: Cover -- Series Page -- Title Page -- Copyright -- Inorganic Materials Series Preface -- Preface -- List of Contributors -- Chapter 1: Solid-State Nuclear Magnetic Resonance Spectroscopy -- 1.1 Overview -- 1.2 Theoretical Background -- 1.3 Basic Experimental Methods -- 1.4 Calculation of NMR Parameters -- 1.5 Applications of Solid-State NMR Spectroscopy -- 1.6 Commonly Studied Nuclei -- 1.7 NMR of Materials -- 1.8 Conclusion -- References -- Chapter 2: X-ray Absorption and Emission Spectroscopy -- 2.1 Introduction: What is Photon Spectroscopy? -- 2.2 Electronic Structure and Spectroscopy -- 2.3 Calculation of Inner-shell Spectra -- 2.4 Experimental Techniques -- 2.5 Experimental Considerations -- 2.6 Conclusion -- Acknowledgements -- REFERENCES -- Chapter 3: Neutrons and Neutron Spectroscopy -- 3.1 The Neutron and How it is Scattered -- 3.2 Why Neutrons? -- 3.3 Molecular Hydrogen (Dihydrogen) in Porous Materials -- 3.4 Ins and Catalysis -- 3.5 CO2 and SO2 Capture -- 3.6 What Could be Next? -- 3.7 Conclusion -- References -- Chapter 4: Electron Paramagnetic Resonance Spectroscopy of Inorganic Materials -- 4.1 Introduction -- 4.2 Electron Spin in a Magnetic Field -- 4.3 Spin Hamiltonian and symmetry -- 4.4 Principal Types of EPR Spectrum and Their Characteristic Features -- 4.5 Advanced EMR Techniques -- REFERENCES -- Chapter 5: Analysis of Functional Materials by X-ray Photoelectron Spectroscopy -- 5.1 Introduction -- 5.2 Imaging XPS -- 5.3 Time-resolved High-resolution XPS -- 5.4 High- or Ambient-pressure XPS -- 5.5 Applications to Inorganic Materials -- 5.6 Conclusion -- References -- Index.