Geometry in ancient Greece is said to have originated in the curiosity of mathematicians about the shapes of crystals, with that curiosity culminating in the classification of regular convex polyhedra addressed in the final volume of Euclid’s Elements. Since then, geometry has taken its own path and the study of crystals has not been a central theme in mathematics, with the exception of Kepler’s work on snowflakes. Only in the nineteenth century did mathematics begin to play a role in crystallography as group theory came to be applied to the morphology of crystals. This monograph follows the Greek tradition in seeking beautiful shapes such as regular convex polyhedra. The primary aim is to convey to the reader how algebraic topology is effectively used to explore the rich world of crystal structures. Graph theory, homology theory, and the theory of covering maps are employed to introduce the notion of the topological crystal which retains, in the abstract, all the information on the connectivity of atoms in the crystal. For that reason the title Topological Crystallography has been chosen. Topological crystals can be described as “living in the logical world, not in space,” leading to the question of how to place or realize them “canonically” in space. Proposed here is the notion of standard realizations of topological crystals in space, including as typical examples the crystal structures of diamond and lonsdaleite. A mathematical view of the standard realizations is also provided by relating them to asymptotic behaviors of random walks and harmonic maps. Furthermore, it can be seen that a discrete analogue of algebraic geometry is linked to the standard realizations. Applications of the discussions in this volume include not only a systematic enumeration of crystal structures, an area of considerable scientific interest for many years, but also the architectural design of lightweight rigid structures. The reader therefore can see the agreement of theory and practice.

"Highlights in Mineralogical Crystallography" presents a collection of review articles with the common topic: structural properties of minerals and synthetic analogues. It is a valuable resource for mineralogists, materials scientists, crystallographers, and earth scientists. This book includes: An introduction to the RRUFF database for structural, spectroscopic, and chemical mineral identification. A systematic evaluation of structural complexity of minerals. ab initio computer modelling of mineral surfaces. Natural quasicrystals of meteoritic origin. The potential role of terrestrial ringwoodite on the water content of the Earth's mantle. Structural characterization of nanocrystalline bio-related minerals by electron-diffraction tomography. The uniqueness of mayenite-type compounds as minerals and high-tech ceramics.

This book invites you on a systematic tour through the fascinating world of crystals and their symmetries. The reader will gain an understanding of the symmetry of external crystal forms (morphology) and become acquainted with all the symmetry elements needed to classify and describe crystal structures. The book explains the context in a very vivid, non-mathematical way and captivates with clear, high-quality illustrations. Online materials accompany the book; including 3D models the reader can explore on screen to aid in the spatial understanding of the structure of crystals. After reading the book, you will not only know what a space group is and how to read the International Tables for Crystallography, but will also be able to interpret crystallographic specifications in specialist publications. If questions remain, you also have the opportunity to ask the author on the book's website.

Topology has been extensively applied in the study of chemically linked and knotted structures, and also in the study of many biologically significant molecules such as proteins and DNA. These are the themes that are addressed in this volume of the Mathematical Chemistry series. The topological chirality of knotted and linked molecular species and the invariants that may characterize them are explored in detail.

This book discusses discrete geometric analysis, especially topological crystallography and discrete surface theory for trivalent discrete surfaces. Topological crystallography, based on graph theory, provides the most symmetric structure among given combinatorial structures by using the variational principle, and it can reproduce crystal structures existing in nature. In this regard, the topological crystallography founded by Kotani and Sunada is explained by using many examples. Carbon structures such as fullerenes are considered as trivalent discrete surfaces from the viewpoint of discrete geometric analysis. Discrete surface theories usually have been considered discretization of smooth surfaces. Here, consideration is given to discrete surfaces modeled by crystal/molecular structures, which are essentially discrete objects.

Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.

Providing vital knowledge on the design and synthesis of specific metal-organic framework (MOF) classes as well as their properties, this ready reference summarizes the state of the art in chemistry. Divided into four parts, the first begins with a basic introduction to typical cluster units or coordination geometries and provides examples of recent and advanced MOF structures and applications typical for the respective class. Part II covers recent progress in linker chemistries, while special MOF classes and morphology design are described in Part III. The fourth part deals with advanced characterization techniques, such as NMR, in situ studies, and modelling. A final unique feature is the inclusion of data sheets of commercially available MOFs in the appendix, enabling experts and newcomers to the field to select the appropriate MOF for a desired application. A must-have reference for chemists, materials scientists, and engineers in academia and industry working in the field of catalysis, gas and water purification, energy storage, separation, and sensors.

This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for understanding the outcome of quantum chemical calculations. This title thoroughly reviews a selection of currently available topological tools, their use and spectrum of applications and provides graduate students and researchers with information not easily obtained from the available textbooks. The book is accompanied by worked examples, exercises and solutions and is a great tool for any quantum chemistry or computational chemistry course at the graduate and advanced undergraduate levels.

An accessible and panoramic account of the theory of random walks on groups and graphs, stressing the strong connections of the theory with other branches of mathematics, including geometric and combinatorial group theory, potential analysis, and theoretical computer science. This volume brings together original surveys and research-expository papers from renowned and leading experts, many of whom spoke at the workshop 'Groups, Graphs and Random Walks' celebrating the sixtieth birthday of Wolfgang Woess in Cortona, Italy. Topics include: growth and amenability of groups; Schrödinger operators and symbolic dynamics; ergodic theorems; Thompson's group F; Poisson boundaries; probability theory on buildings and groups of Lie type; structure trees for edge cuts in networks; and mathematical crystallography. In what is currently a fast-growing area of mathematics, this book provides an up-to-date and valuable reference for both researchers and graduate students, from which future research activities will undoubtedly stem.

Topological defects have recently become of great interest in condensed matter physics, particle physics and cosmology. They are the unavoidable remnants of many symmetry breaking phase transitions. Topological defects can play an important role in describing the properties of many condensed matter systems (e.g. superfluids and superconduc tors); they can catalyze many unusual effects in particle physics models and they may be responsible for seeding the density perturbations in the early Universe which de velop into galaxies and the large-scale structure of the Universe. Topological defects are also of great interest in mathematics as nontrivial solutions of nonlinear differential equations stabilized by topological effects. The purpose of the Advanced Study Institute "Formation and Interactions of Topo logical Defects" was to bring together students and practitioners in condensed matter physics, particle physics and cosmology, to give a detailed exposition of the role of topo logical defects in these fields; to explore similarities and differences in the approaches; and to provide a common basis for discussion and future collaborative research on common problems.