Crystal Structure Determination,9783540659709

Crystal Structure Determination

by ;
ISBN13: 9783540659709
ISBN10: 3540659706
Format: Paperback
Pub. Date: 2000-05-01
Publisher(s): Springer Verlag
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Summary

Provides a concise introduction to modern crystal structure determination, emphasizing both the crystallographic background and the successive practical steps. Softcover. DLC: X-ray crystallography.

Author Biography

Werner Massa is Professor of Inorganic Chemistry and Director of Central Laboratory for X-Ray Structure Analysis in the Department of Chemistry at the University of Marburg (Germany).

Table of Contents

Introduction
1(2)
Crystal Lattices
3(10)
The Lattice
3(4)
The Unit Cell
4(1)
Atom Parameters
5(1)
The Seven Crystal Systems
6(1)
The Fourteen Bravais Lattices
7(6)
The Hexagonal, Trigonal and Rhombohedral Systems
8(1)
The Reduced Cell
9(4)
The Geometry of X-Ray Diffraction
13(14)
X-Rays
13(3)
Interference by a One-Dimensional Lattice
16(1)
The Laue Equations
17(3)
Lattice Planes and hkl-Indices
20(1)
The Bragg Equation
21(1)
Higher Orders of Diffraction
22(1)
The Quadratic Form of the Bragg Equation
23(4)
The Reciprocal Lattice
27(6)
From the Direct to the Reciprocal Lattice
27(3)
The Ewald Construction
30(3)
Structure Factors
33(8)
Atom Formfactors
33(2)
Atom Displacement Factors
35(2)
Structure Factors
37(4)
Crystal Symmetry
41(26)
Simple Symmetry Elements
41(3)
Coupling of Symmetry Elements
42(2)
Combination of Symmetry Elements
44(1)
Symmetry Directions
44(2)
Symmetry Elements Involving Translation
46(5)
Combination of Translation with Other Symmetry Elements
46(1)
Coupling of Translation with Other Symmetry Elements
46(5)
The 230 Space Groups
51(7)
Space-group Notation in International Tables for Crystallography
52(3)
Centrosymmetric Crystal Structures
55(1)
The Asymmetric Unit
55(2)
Space Group Types
57(1)
Group-Subgroup Relationships
57(1)
Visible Effects of Symmetry
58(3)
Microscopic Structure
58(1)
Macroscopic Properties and Crystal Classes
59(1)
Symmetry of the Lattice
59(1)
Symmetry of the Diffraction Pattern --- The Laue Groups
59(2)
Determination of the Space Group
61(4)
Determination of the Laue Group
61(1)
Systematic Absences
62(3)
Transformations
65(2)
Experimental Methods
67(32)
Growth, Choice and Mounting of a Single Crystal
67(4)
Film Methods
71(13)
Rotation and Weissenberg Methods
72(6)
The Precession Method
78(5)
Other Film Methods
83(1)
The Single-Crystal Diffractometer
84(7)
Types of Instruments
84(2)
Determination of the Orientation Matrix
86(2)
Reflection Profile and Scan Type
88(2)
Selection of Data to be Measured
90(1)
Area Detectors
91(1)
Data Reduction
92(5)
Lp Correction
93(1)
Standard Uncertainty
93(2)
Absorption Correction
95(2)
Other Diffraction Methods
97(2)
Synchrotron Radiation
97(1)
Neutron Scattering
97(1)
Electron Scattering
98(1)
Structure Solution
99(16)
Fourier Transforms
99(2)
Patterson Methods
101(5)
Symmetry in Patterson Space
103(1)
Structure Solution Using Harker Peaks
103(2)
Image-Seeking Methods
105(1)
Direct Methods
106(9)
Harker-Kasper Inequalities
106(1)
Normalized Structure Factors
107(1)
The Sayre Equation
108(1)
The Triplet Relationship
108(3)
Origin Fixation
111(1)
Strategies of Phase Determination
112(3)
Structure Refinement
115(14)
The Method of Least Squares
115(5)
Refinement Based on Fo or F2o Data
119(1)
Weights
120(2)
Crystallographic R-Values
122(1)
Refinement Techniques
123(4)
Location and Treatment of Hydrogen Atoms
124(1)
Restricted Refinement
125(1)
Damping
126(1)
Symmetry Restrictions
126(1)
Residual Electron Density
127(1)
Rietveld Refinement
127(2)
Additional Topics
129(12)
Anomalous Dispersion and ``Absolute Structure''
129(7)
Chiral and Polar Space Groups
133(3)
Extinction
136(1)
The Renninger Effect
137(2)
The λ/2-Effect
139(1)
Thermal Diffuse Scattering (TDS)
139(2)
Errors and Pitfalls
141(20)
Wrong Atom-Types
141(1)
Disorder
142(6)
Site Occupancy Disorder
143(1)
Positional and Orientational Disorder
143(2)
One- and Two-Dimensional Disorder
145(1)
Modulated Structures
146(1)
Quasicrystals
147(1)
Twinning
148(8)
Classification by the Twin-Element
148(1)
Classification According to Macroscopic Appearance
148(2)
Classification According to Origin
150(1)
Diffraction Patterns of Twinned Crystals and their Interpretation
150(6)
Twinning or Disorder?
156(1)
False Unit Cells
156(1)
Space Group Errors
157(2)
Misplaced Origins
159(1)
Poor Atom Displacement Parameters
160(1)
Interpretation and Presentation of Results
161(10)
Bond Lengths and Bond Angles
161(1)
Best Planes and Torsion Angles
162(1)
Structural Geometry and Symmetry
163(2)
Structural Diagrams
165(3)
Electron Density
168(3)
Crystallographic Databases
171(6)
The Inorganic Crystal Structure Database (ICSD)
171(1)
The Cambridge Structural Database (CSD)
171(1)
The Metals Crystallographic Data File (CRYST-MET)
172(1)
Other Collections of Crystal Structure Data
173(1)
Deposition of Structural Data in Data Bases
174(1)
Crystallography on the Internet
175(2)
Outline of a Crystal Structure Determination
177(4)
Worked Example of a Structure Determination
181(16)
Bibliography 197(4)
Index 201

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