Crystal Structure Refinement
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Crystal Structure Refinement
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Author : Peter Muller
language : en
Publisher: OUP Oxford
Release Date : 2006-07-13
Crystal Structure Refinement written by Peter Muller and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-07-13 with Science categories.
Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher 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 short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.
Crystal Structure Determination
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Author : Werner Massa
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Crystal Structure Determination written by Werner Massa and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
To solve a crystal structure means to determine the precise spatial arrangements of all of the atoms in a chemical compound in the crystalline state. This knowledge gives a chemist access to a large range of information, induding connectivity, conformation, and accurate bond lengths and angles. In addition, it implies the stoichiometry, the density, the symmetry and the three dimensional packing of the atoms in the solid. Since interatomic distances are in the region of 100-300 pm or 1-3 A, I microscopy using visible light ( wavelength Je ca. 300-700 nm) is not applicable (Fig. l. l). In 1912, Max von Laue showed that crystals are based on a three dimensional lattice which scatters radiation with a wavelength in the vicinity of interatomic distances, i. e. X -rays with Je = 50-300 pm. The process by wh ich this radiation, without changing its wave length, is converted through interference by the lattice to a vast number of observable "reflections" with characteristic directions in space is called X-ray diffraction. The method by which the directions and the intensities of these reflections are measured, and the ordering of the atoms in the crystal deduced from them, is called X -ray struc ture analysis. The following chapter deals with the lattice properties of crystals, the starting point for the explanation of these interference phenomena. Interatomic distances Crystals . . . . . . . . . .
Modern Powder Diffraction
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Author : David L. Bish
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Modern Powder Diffraction written by David L. Bish and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
Volume 20 of Reviews in Mineralogy attempted to: (1) provide examples illustrating the state-of-the-art in powder diffraction, with emphasis on applications to geological materials; (2) describe how to obtain high-quality powder diffraction data; and (3) show how to extract maximum information from available data. In particular, the nonambient experiments are examples of some of the new and exciting areas of study using powder diffraction, and the interested reader is directed to the rapidly growing number of published papers on these subjects. Powder diffraction has evolved to a point where considerable information can be obtained from ug-sized samples, where detection limits are in the hundreds of ppm range, and where useful data can be obtained in milliseconds to microseconds. We hope that the information in this volume will increase the reader's access to the considerable amount of information contained in typical diffraction data.
Crystal Structure Analysis
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Author : Alexander J Blake
language : en
Publisher: Oxford University Press
Release Date : 2009-06-18
Crystal Structure Analysis written by Alexander J Blake and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-06-18 with Science categories.
By choosing an approach that avoids undue emphasis on the mathematics involved, this book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results.
Powder Diffraction
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Author : Georg Will
language : en
Publisher: Springer
Release Date : 2005-11-17
Powder Diffraction written by Georg Will and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-11-17 with Science categories.
Crystal structure analysis from powder diffraction data has attracted considerable and ever growing interest in the last decades. X-ray powder diffraction is best known for phase analysis (Hanawalt files) dating back to the 30s. In the late 60s the inherent potential of powder diffraction for crystallographic problems was realized and scientists developed methods for using powder diffraction data at first only for the refinement of crystal structures. With the development of ever growing computer power profile fitting and pattern decomposition allowed to extract individual intensities from overlapping diffraction peaks opening the way to many other applications, especially to ab initio structure determination. Powder diffraction today is used in X-ray and neutron diffraction, where it is a powerful method in neutron diffraction for the determination of magnetic structures. In the last decade the interest has dramatically improved. There is hardly any field of crystallography where the Rietveld, or full pattern method has not been tried with quantitative phase analysis the most important recent application.
Rietveld Refinement
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Author : Robert E. Dinnebier
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Rietveld Refinement written by Robert E. Dinnebier and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
Almost 50 years have passed since the famous papers of Hugo Rietveld from the late sixties where he describes a method for the refinement of crystal structures from neutron powder diffraction data. Soon after, the potential of the method for laboratory X-ray powder diffraction was discovered. Although the method is now widely accepted, there are still many pitfalls in the theoretical understanding and in practical daily use. This book closes the gap with a theoretical introduction for each chapter followed by a practical approach. The flexible macro type language of the Topas Rietveld software can be considered as the defacto standard.
The Rietveld Method
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Author : Robert Alan Young
language : en
Publisher: International Union of Crystallography
Release Date : 1995
The Rietveld Method written by Robert Alan Young and has been published by International Union of Crystallography this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Language Arts & Disciplines categories.
The Rietveld method is a powerful and relatively new method for extracting detailed crystal structural information from X-ray and neutron powder diffraction data. Since then structural details dictate much of the physical and chemical attributes of materials, knowledge of them is crucial to our understanding of those properties and our ability to manipulate them. Since most materials of technological interest are not available as single crystals but often are available only in polycrystalline or powder form, the Rietveld method has become very important and is now widely used in all branches of science that deal with materials at the atomic level.
Refinement Of Hematite Crystal Structure
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Author : Rolland Laws Blake
language : en
Publisher:
Release Date : 1970
Refinement Of Hematite Crystal Structure written by Rolland Laws Blake and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1970 with Hematite categories.
Structural Refinement Of Single Crystals Using Digital Large Angle Convergent Beam Electron Diffraction
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Author : AJM Hubert
language : en
Publisher: University of Warwick
Release Date : 2019-09-25
Structural Refinement Of Single Crystals Using Digital Large Angle Convergent Beam Electron Diffraction written by AJM Hubert and has been published by University of Warwick this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-25 with Science categories.
We explore the capability of digital-large angle convergent beam electron diffraction (D-LACBED) data for the structural refinement of single crystals. To achieve this, we use three materials as test cases. We use corundum for atomic position refi nement, copper and gallium arsenide for Debye-Waller factor (DWF) re finement. D-LACBED patterns are found to be extremely sensitive to atomic position, within 0.4 pm of reference X-ray values. The patterns are less sensitive to DWF (using the independent atom model - IAM) but nonetheless give good agreement to X-ray and Mossbauer radiation values for copper. We find the IAM to be insufficient for accurate refinement of gallium arsenide due to the influence of previously suggested strong anharmonicity and bonding within the material. Finally, we use simulation to explore the sensitivity of D-LACBED patterns through most re fineable structural parameters, providing context to the aforementioned results. During the analysis we see that higher g-vector patterns within the D-LACBED data may be more sensitive to structural parameters in general.
Single Crystal Neutron Diffraction From Molecular Materials
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Author : Chick C Wilson
language : en
Publisher: World Scientific Publishing Company
Release Date : 2000-02-18
Single Crystal Neutron Diffraction From Molecular Materials written by Chick C Wilson and has been published by World Scientific Publishing Company this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-02-18 with Technology & Engineering categories.
This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique — the “why” — the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals — the “how” — followed by a detailed survey of past, present and future applications — the “what”. The coverage of both steady state and pulsed neutron sources and instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.