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Advanced Structural Inorganic Chemistry

Wai-Kee Li, Gong-Du Zhou, and Thomas Mak

This text is an updated English version of a class-tested textbook originally published in Chinese in 2006. Its contents are based on the lecture notes of several courses taught by the authors at The ... More

This text is an updated English version of a class-tested textbook originally published in Chinese in 2006. Its contents are based on the lecture notes of several courses taught by the authors at The Chinese University of Hong Kong and Peking University. These courses include Chemical Bonding, Structure and Properties of Matter, Advanced Inorganic Chemistry, Quantum Chemistry, Group Theory, and Chemical Crystallography. This book consists of three parts. Part I reviews the basic theories of chemical bonding, with chapters on elementary quantum theory, atomic structure, bonding in molecules, bonding in solids, and computational chemistry. Part II introduces point groups and space groups, and their applications to the study of discrete molecules and crystals. A large number of worked examples are provided in order to illustrate the usefulness and elegance of the symmetry concept. Part III constitutes about half of the book and it gives a succinct description of the structural chemistry of the elements in the Periodic Table. The main-group elements are covered in seven chapters and three other chapters deal with the rare-earth elements, transition-metal clusters and supramolecular systems. The selected systems, many of them from recent literature, are used to elucidate various aspects of structure and bonding presented in Parts I and II, and to expound the current research trends in structural inorganic chemistryLess

Aperiodic Crystals: From Modulated Phases to Quasicrystals

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

Until the 1970s, all materials studied consisted of periodic arrays of unit cells, or were amorphous. In the last decades a new class of solid state matter, called aperiodic crystals, has been found. ... More

Until the 1970s, all materials studied consisted of periodic arrays of unit cells, or were amorphous. In the last decades a new class of solid state matter, called aperiodic crystals, has been found. It is a long range ordered structure, but without lattice periodicity. It is found in a wide range of materials: organic and anorganic compounds, minerals (including a substantial portion of the earths crust), and metallic alloys, under various pressures and temperatures. Because of the lack of periodicity, the usual techniques for the study of structure and physical properties no longer work, and new techniques have to be developed. This book deals with the characterization of the structure, the structure determination, and the study of the physical properties, especially dynamical and electronic properties of aperiodic crystals. The treatment is based on a description in a space with more dimensions than three, the so-called superspace. This allows us to generalise the standard crystallography and to look differently at the dynamics. The three main classes of aperiodic crystals, modulated phases, incommensurate composites, and quasicrystals are treated from a unified point of view, which stresses the similarities of the various systems.Less

Aperiodic Crystals: From Modulated Phases to Quasicrystals: Structure and Properties

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

Until the 1970s all materials studied consisted of periodic arrays of unit cells, or were amorphous. In the following decades a new class of solid state matter, called aperiodic crystals, has been ... More

Until the 1970s all materials studied consisted of periodic arrays of unit cells, or were amorphous. In the following decades a new class of solid state matter, called aperiodic crystals, has been found. It is a long-range ordered structure, but without lattice periodicity. It is found in a wide range of materials: organic and inorganic compounds, minerals (including a substantial portion of the earth’s crust), and metallic alloys, under various pressures and temperatures. Because of the lack of periodicity the usual techniques for the study of structure and physical properties no longer work, and new techniques have to be developed. This book deals with the characterization of the structure, the structure determination, and the study of the physical properties, especially the dynamical and electronic properties of aperiodic crystals. The treatment is based on a description in a space with more dimensions than three, the so-called superspace. This allows us to generalize the standard crystallography and to look differently at the dynamics. The three main classes of aperiodic crystals, modulated phases, incommensurate composites, and quasicrystals are treated from a unified point of view which stresses the similarities of the various systems. The book assumes as a prerequisite a knowledge of the fundamental techniques of crystallography and the theory of condensed matter, and covers the literature at the forefront of the field.Less

Architects of Structural Biology: Bragg, Perutz, Kendrew, Hodgkin

John Meurig Thomas

Designed for the non-specialist, the explanations and illustrations used here describe the work, personalities, collaborations, and idiosyncrasies of four of the most distinguished Nobel Laureates of ... More

Designed for the non-specialist, the explanations and illustrations used here describe the work, personalities, collaborations, and idiosyncrasies of four of the most distinguished Nobel Laureates of the twentieth century. They exploited a discovery made over a century ago about the nature of X-rays, and thereby created a new branch of science. This enabled them to elucidate, in atomic detail, the structure and mode of action of molecules of the living world: enzymes, vitamins, and viruses, as well as antibiotics. Perutz and Kendrew, from their pioneering work using X-ray diffraction on haemoglobin and myoglobin, the proteins that transport and store oxygen in all animals, led them to establish in 1962 one of the most successful research centres ever—the Laboratory of Molecular Biology (LMB) in Cambridge. Medicines discovered there are used worldwide to treat leukaemia, arthritis, and other diseases. Their work also led to the creation in the United States of the Protein Data Bank that guides scientists in understanding the misfolding of proteins, which cause Alzheimer’s disease, Parkinson’s disease, and other neurodegenerative diseases. This book is first a memoir of these scientists and their contemporaries, many of them friends of the author. Second, it is an insight into the great excitement associated with structural molecular biology, which directly informs our understanding of ourselves. Third, it describes how two renowned research centres in the United Kingdom—the LMB and the Davy-Faraday Research Laboratory—achieved iconic status. It also highlights the importance of the popularization of science, of which Bragg, Perutz, and Kendrew, as well as Dorothy Hodgkin (who solved the structures of penicillin and vitamin B12) were experts.Less

Basic X-Ray Scattering for Soft Matter

Wim H. de Jeu

X-ray scattering is a well-established technique in materials science. Several excellent textbooks exist in the field, typically written by physicists who use mathematics to make things clear. Often ... More

X-ray scattering is a well-established technique in materials science. Several excellent textbooks exist in the field, typically written by physicists who use mathematics to make things clear. Often these books do not reach students and scientists in the field of soft matter (polymers, liquid crystals, colloids, and self-assembled organic systems), who usually have a chemical-oriented background with limited mathematics. Moreover, often these people like to know more about x-ray scattering as a technique to be used, but do not necessarily intend to become an expert. This volume is unique in trying to accommodate both points. The aim of the book is to explain basic principles and applications of x-ray scattering in a simple way. The intention is a paperback of limited size that people will like to have on hand rather than on a shelf. Second, it includes a large variety of examples of x-ray scattering of soft matter with, at the end of each chapter, a more elaborate case study. Third, the book contains a separate chapter on the different types of order/disorder in soft matter that play such an important role in modern self-assembling systems. Finally, the last chapter treats soft matter surfaces and thin film that are increasingly used in coatings and in many technological applications (liquid crystal displays, nanostructured block copolymer films). There is a niche for a book of this type that potentially addresses a large group of (soft matter) students and scientists.Less

The Basics of Crystallography and Diffraction

Christopher Hammond

This book provides an introduction to crystallography, light, X-ray, and electron diffraction. The book also shows, by historical and biographical references, how the subject has developed from the ... More

This book provides an introduction to crystallography, light, X-ray, and electron diffraction. The book also shows, by historical and biographical references, how the subject has developed from the work and insights of successive generations of crystallographers and scientists. The book shows how an understanding of crystal structures, both inorganic and organic may be built up from simple ideas of atomic and molecular packing. Beginning with (two-dimensional) examples of patterns and tilings, the concepts of lattices, symmetry point, and space groups are developed. ‘Penrose’ tilings and quasiperiodic structures are also included. The reciprocal lattice and its importance in understanding the geometry of light, X-ray, and electron diffraction patterns is explained in simple terms, leading to Fourier analysis in diffraction, crystal structure determination, image formation, and the diffraction-limited resolution in these techniques. Practical X-ray and electron diffraction techniques and their applications are described. A recurring theme is the common principles: the techniques are not treated in isolation.Less

The Chemical Bond in Inorganic Chemistry: The Bond Valence Model

I. David Brown

The bond valence model, which is derived from the ionic model, is expressed through a number of rules and equations that determines which acid-base bond structures can exist. Chief among these rules ... More

The bond valence model, which is derived from the ionic model, is expressed through a number of rules and equations that determines which acid-base bond structures can exist. Chief among these rules is the bond valence sum rule, which states that the sum of bond valences around an ion is equal to its atomic valence. These rules can be used to understand many of the properties of inorganic structures, such as bond lengths, coordination numbers, their structures and their solution chemistry. The unusual geometries and properties of hydrogen bonds follow naturally from these rules. Because the model describes chemically ideal structures, it allows one to quantify the role of electronic anisotropies and steric strain in observed structures, the latter frequently leading to phase transitions in crystals. In favourable cases the model can be used for structure prediction by constructing the bond network ab initio and then mapping this onto a compatible space group. The model has applications in many fields ranging from earth sciences to biology.Less

The Chemical Bond in Inorganic Chemistry

I. David Brown

The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived ... More

The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.Less

Crystal Clear: The Autobiographies of Sir Lawrence and Lady Bragg

A.M. Glazer and Patience Thomson (eds)

This book takes you behind the scenes in the life of one of the most prominent scientists of the twentieth century, William Lawrence Bragg (WLB). He was an innovative genius who, together with his ... More

This book takes you behind the scenes in the life of one of the most prominent scientists of the twentieth century, William Lawrence Bragg (WLB). He was an innovative genius who, together with his father, William Henry Bragg, founded and developed X-ray crystallography and was awarded the Nobel Prize in Physics in 1915. The main body of the book contains the hitherto unpublished autobiographies of both WLB and his wife, Alice, who was a public figure in her own right as Mayor of Cambridge and as National Chairman of Marriage Guidance, among other roles. She and WLB were as different as chalk and cheese. Together, their autobiographies give a rounded picture of the real personalities behind their public appearance. They write of their travels, their family life, their friends and their joys and sorrows; but, most of all, they write about each other. The first chapter, written by their younger daughter, uses anecdotes and vignettes to bring her parents to life and includes extracts from previously unpublished letters and from articles which Alice Bragg (née Hopkinson) wrote for national newspapers.Less

Crystal Structure Analysis: Principles and Practice

William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin (eds)

This book presents a less mathematical approach to X-ray crystal structure determination than is given in some detailed texts and concentrates on practical aspects. The book provides the necessary ... More

This book presents a less mathematical approach to X-ray crystal structure determination than is given in some detailed texts and concentrates on practical aspects. The book provides the necessary conceptual framework for understanding and applying the techniques described, but also gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results. There are also plenty of worked examples and problems provided (with answers), to reinforce the material presented. The book is based on the intensive course run by the Chemical Crystallography Group of the British Crystallographic Association every two years, and the material is drawn from the 2007 and 2009 courses. Much of the material of the first edition in 2001 has been significantly updated and expanded, and some new topics have been added. The approach to several of the topics is somewhat different as a result of changes in the authorship and the course teaching team. These changes reflect developments in the subject.Less

Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

This book covers advanced aspects of practical crystal structure refinement, focusing on practical problems in the everyday life of a crystallographer. After an introduction to SHELXL in the first ... More

This book covers advanced aspects of practical crystal structure refinement, focusing on practical problems in the everyday life of a crystallographer. After an introduction to SHELXL in the first chapter, the second chapter provides a brief survey of crystal structure refinement. The next few chapters address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two shorter chapters deal with structure validation. In most chapters, the book gives refinement examples, based on the program SHELXL, describing every problem in detail.Less

Crystalline Molecular Complexes and Compounds: Structures and Principles

Frank H. Herbstein

This book presents a rational classification of the vast amount of material in literature followed by a sketch of the historical background. The structures and properties of the various kinds of ... More

This book presents a rational classification of the vast amount of material in literature followed by a sketch of the historical background. The structures and properties of the various kinds of crystalline inclusion complexes are described in some detail, distinguishing among container-molecule hosts, such as the cyclodextrins, clathrates, linear tunnel inclusion complexes, and two-dimensional intercalation complexes. Together with material on packing complexes, this comprises the first half. The second half contains descriptions of molecular compounds based on localized and delocalized interactions between the two components. Localized interactions are found in binary compounds with hydrogen bonding and those with charge-transfer interactions. The final group consists of binary compounds linked by delocalized charge transfer interactions with separate discussion of mixed stack compounds and segregated stack complexes. The most emphasis is placed on the solid state arrangements, supplemented by thermodynamic data where available. Rational classification and comprehensive comparison of the various structure types is an important feature of the treatment.Less

Crystallography of Modular Materials

Giovanni Ferraris, Emil Makovicky, and Stefano Merlino

This book provides a treatment of theories and applications in the rapidly expanding field of the crystallography of modular materials. Molecules are the natural modules from which molecular ... More

This book provides a treatment of theories and applications in the rapidly expanding field of the crystallography of modular materials. Molecules are the natural modules from which molecular crystalline structures are built. In recent years, the attention has been focused on complex modules as the basis for a systematic description of polytypes and homologous/polysomatic series (modular structures). This representation is applied to the modelling of unknown structures and understanding nanoscale defects and intergrowths in materials. The Order/Disorder (OD) theory is fundamental to developing a systematic theory of polytypism, dealing with those structures based on both ordered and disordered stacking of one or more layers. Twinning at both unit cell and microscale, together with disorder, causes many problems to the determination of crystal structures. The book develops the theory of twinning with the inclusion of worked examples. In spite of the increasing use of the concepts of modular crystallography for characterizing, understanding, and tailoring technological crystalline materials, this book offers a unified treatment of the results, which are spread across many different journal and papers published over the last twenty years.Less

Crystallography of the Polymethylene Chain: An Inquiry into the Structure of Waxes

Douglas L. Dorset

This book describes the solid state behaviour of organic materials based the polymethylene chain, i.e., the functional molecular component of polyethylenes, soaps, detergents, edible fats, lipids, ... More

This book describes the solid state behaviour of organic materials based the polymethylene chain, i.e., the functional molecular component of polyethylenes, soaps, detergents, edible fats, lipids, oils, greases, and waxes. Along with chain unsaturation and branching, polydispersity, i.e., the aggregation of several polymethylene chain lengths, is shown to control various physical properties, including the preservation of metastable phases (polymorphic as well as ‘rotator’ forms). Using linear chain waxes as model materials, this book explores how solid solutions are stabilized and what structures are possible. Strictly linear molecules are compared to those functionalized with ‘head-groups’. The onset of fractionation, followed by formation of eutectic phases, is discussed, again describing the structures of favoured molecular assemblies. The rationale for polydisperse aggregation derives from the early work of A. I. Kitaigorodskii, demonstrating how certain homeomorphic parameters such as relative molecular shape and volume, as well as favoured crystalline polymorphs, lead to stable solid solutions. Relevant to high-molecular weight polymers, the influence of chain-folding is also discussed. A comprehensive review of known linear chain single crystal structures, including the alkanes, cycloalkanes, perfluoroalkanes, fatty alcohols, fatty acids, fatty acid esters, and cholesteryl esters, is presented to show how molecular shape, including chain branching, influences layer packing and co-solubility. Finally, a critique of previously suggested models for petroleum and natural wax assemblies is given, based on current crystallographic and spectroscopic information. This includes single crystal structures based on electron diffraction data. Although constrained to single chain molecules in the examples discussed, cited behaviour can be generalized to multiple chain-containing fats and lipids.Less

Crystals, X-rays and Proteins: Comprehensive Protein Crystallography

Dennis Sherwood and Jon Cooper

This book presents a complete account of the theory of the diffraction of X-rays by crystals with particular reference to the processes of determining the structures of protein molecules. The book ... More

This book presents a complete account of the theory of the diffraction of X-rays by crystals with particular reference to the processes of determining the structures of protein molecules. The book develops from first principles all relevant mathematics, diffraction, and wave theory. The practical aspects of sample preparation and X-ray data collection using both laboratory and synchrotron sources are covered along with data analysis at both the theoretical and practical levels. The important role played by the Patterson function in structure analysis by both molecular replacement and experimental phasing approaches is covered, as are methods for improving the resulting electron density map. The theoretical basis of methods used in refinement of protein crystal structures are then covered in depth along with the crucial task of defining the binding sites of ligands and drug molecules. The complementary roles of other diffraction methods which reveal further detail of great functional importance in a crystal structure are outlined.Less

Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS

Reinhard B. Neder and Thomas Proffen

In recent years it has become apparent that merely knowing and understanding the average atomic structure is insufficient for comprehending material properties fully. Deviations from this average ... More

In recent years it has become apparent that merely knowing and understanding the average atomic structure is insufficient for comprehending material properties fully. Deviations from this average structure play an important role regarding these properties. To understand the defect or local structure one has to study diffuse scattering and go beyond the classic interpretation of Bragg intensities. Although there is an increasing interest in analysing disordered materials, as expressed by a number of recent text books, the practical aspects of this analysis are not yet widely known. A detailed step-by-step guide that explains how to simulate disordered materials has been missing. This book covers the full range; from basic steps such as how to build a computer model of the crystal to complex disorder models such as domains, stacking faults, and nanoparticles. It also explains how to use advanced refinement techniques to determine the parameters of a disordered structure. This book provides many examples of the simulation of disordered materials including the input files for DISCUS and explains the concepts and pitfalls encountered when simulating disordered materials.Less

Early Days of X-ray Crystallography

André Authier

2012 marked the centenary of one of the most significant discoveries of the early twentieth century: the discovery of X-ray diffraction in March 1912 by Laue, Friedrich, and Knipping, and of the ... More

2012 marked the centenary of one of the most significant discoveries of the early twentieth century: the discovery of X-ray diffraction in March 1912 by Laue, Friedrich, and Knipping, and of the birth of X-analysis with Bragg’s law in November 1912. The discovery of X-ray diffraction confirmed the wave nature of X-rays and the space-lattice hypothesis. The book stresses the unique role played by X-ray diffraction in the analysis of the structure of atoms and in the determination of the atomic structure of materials. It relates the discovery itself and the context in which it was made: the local context (Munich) and the scientific context (the discussions taking place at that time about the nature, wave or corpuscular, of X-rays, and about the concept of space lattice). The way the discovery spread round the world and the early investigations are described. The book explains how the basic theories of X-ray diffraction and the main methods of investigations were developed, and how the first crystal structures were determined, and recounts which were the first applications of X-ray crystallography in chemistry, mineralogy, material science, biology, physics, and X-ray spectroscopy. It also tells how the concept of space lattice matured between Ancient times and the end of the nineteenth century, and how our understanding of the nature of light has changed over time. The contributions of the main actors of the story, prior to the discovery, at the time of the discovery, and immediately afterwards, are described through their writings and are put into a contemporary context, accompanied by brief biographical details.Less

Electron Crystallography: Electron Microscopy and Electron Diffraction

Xiaodong Zou, Sven Hovmöller, and Peter Oleynikov

This is the first textbook describing crystal structure determination (especially inorganic) from high-resolution transmission electron microscopy (HRTEM) and electron diffraction (ED). The ... More

This is the first textbook describing crystal structure determination (especially inorganic) from high-resolution transmission electron microscopy (HRTEM) and electron diffraction (ED). The theoretical background and practical procedures are explained with hundreds of figures. The fundamental fact that the crystallographic structure factor phase information is present in EM images is explained by formulas, and HRTEM images and their Fourier transforms.The basics of crystallography are presented in an innovative way compared to standard crystallographic texts, exploiting direct imaging of structures at atomic resolution – impossible with X-ray crystallography. Moving back and forth between real and reciprocal space facilitates a deep understanding of the subject. EM images and ED patterns illustrate the symmetries in crystals.Electron optics and distortion (and how they can be quantified and corrected for) are explained with drawings, formulas and experimental EM images and ED patterns.New developments including precession electron diffraction and 3D reconstruction from HRTEM images and ways of collecting complete 3D ED data are thoroughly covered.We hope this textbook will become the standard for those who investigate crystal structures by EM but want to improve their skills, including going from 2D projections to full 3D structures. It introduces electron crystallography for all crystallographers and materials scientists, who are struggling with crystals, too small or imperfect for single-crystal X-ray diffraction and too complex for X-ray powder diffraction.We believe the easiest way to learn X-ray crystallography is to go via electron crystallography, since you can see both the structure image and the diffraction pattern. We have written this book also with these readers in mind, making reference to X-ray crystallography at every stage. Extensive appendices with worked examples makes the book ideal for courses and self-study.Less

Elementary Scattering Theory: For X-ray and Neutron Users

D.S. Sivia

The opportunities for doing scattering experiments at synchrotron and neutron facilities have grown rapidly in recent years and are set to continue to do so into the foreseeable future. This text ... More

The opportunities for doing scattering experiments at synchrotron and neutron facilities have grown rapidly in recent years and are set to continue to do so into the foreseeable future. This text provides a basic understanding of how these techniques enable the structure and dynamics of materials to be studied at the atomic and molecular level. Although mathematics cannot be avoided in a theoretical discussion, the aim has been to write a book that most scientists will still find approachable. To this end, the first two chapters are devoted to providing a tutorial background in the mathematics and physics that are implicitly assumed in other texts. Thereafter, the philosophy has been one of keeping things as simple as possible.Less

Fundamentals of Crystallography

Carmelo Giacovazzo, Hugo Luis Monaco, Gilberto Artioli, Davide Viterbo, Marco Milanesio, Gastone Gilli, Paola Gilli, Giuseppe Zanotti, Giovanni Ferraris, and Michele Catti

Carmelo Giacovazzo (ed.)

Crystallography is an interdisciplinary science covering a wide area, from biology to earth sciences, mathematics and materials science. Its role is growing, owing to the contribution crystallography ... More

Crystallography is an interdisciplinary science covering a wide area, from biology to earth sciences, mathematics and materials science. Its role is growing, owing to the contribution crystallography can offer to the understanding of such diverse fields as biological structures, high-temperature superconductors, mineral properties, and phase transitions. The book describes both the theoretical bases and applications of different areas interacting with crystallography. As with the first and second editions, this book is organized as a collection of chapters written by recognized specialists, with all contributions being harmonized into a unified whole. The main text is devoted to the presentation of basics; the appendices deal with specialist aspects. In this third edition, topics have been updated so as to document the present state of the art, and emphasis is placed upon areas of current research.Less