2 Understanding stacking disorder in layered functional materials using powder diffraction
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Sebastian Bette
Abstract
Stacking fault disorder is a widespread phenomenon in layered materials. It can have a significant impact on the substance properties and usually inhibits its structural characterization. Due to recent advances in instrumentation and analytical tools, even small diffraction effects, such as line broadenings, peak asymmetry, and low-intensity superstructure reflections, caused by faulting can be detected and analyzed by using X-ray powder diffraction. Improvements in computational hardware and software algorithms enable quantitative analyses on the degree of faulting by recursive routines. In this chapter, an introduction into the phenomena of stacking fault disorder and their effect on powder diffraction patterns is given by using brucite-type hydroxides and the layered honeycomb materials as examples.
Abstract
Stacking fault disorder is a widespread phenomenon in layered materials. It can have a significant impact on the substance properties and usually inhibits its structural characterization. Due to recent advances in instrumentation and analytical tools, even small diffraction effects, such as line broadenings, peak asymmetry, and low-intensity superstructure reflections, caused by faulting can be detected and analyzed by using X-ray powder diffraction. Improvements in computational hardware and software algorithms enable quantitative analyses on the degree of faulting by recursive routines. In this chapter, an introduction into the phenomena of stacking fault disorder and their effect on powder diffraction patterns is given by using brucite-type hydroxides and the layered honeycomb materials as examples.
Kapitel in diesem Buch
- Frontmatter I
- Foreword V
- Contents VII
- List of contributors IX
- 1 In situ tools for the exploration of structure–property relationships 1
- 2 Understanding stacking disorder in layered functional materials using powder diffraction 55
- Crystal chemistry investigations on photovoltaic chalcogenides 93
- 4 Energy band gap variations in chalcogenide compound semiconductors: influence of crystal structure, structural disorder, and compositional variations 123
- 5 Halide semiconductors: symmetry relations in the perovskite type and beyond 153
- 6 Structural ordering in ceria-based suboxides applied for thermochemical water splitting 185
- 7 The influence of electrode material crystal structure on battery performance 217
- 8 Hydroborates as novel solid-state electrolytes 265
- 9 Crystallographic challenges in corrosion research 291
- 10 Crystallographic diffraction techniques and density functional theory: two sides of the same coin? 317
- 11 Crystallographic deviants: modelling symmetry shirkers 339
- Index 355
Kapitel in diesem Buch
- Frontmatter I
- Foreword V
- Contents VII
- List of contributors IX
- 1 In situ tools for the exploration of structure–property relationships 1
- 2 Understanding stacking disorder in layered functional materials using powder diffraction 55
- Crystal chemistry investigations on photovoltaic chalcogenides 93
- 4 Energy band gap variations in chalcogenide compound semiconductors: influence of crystal structure, structural disorder, and compositional variations 123
- 5 Halide semiconductors: symmetry relations in the perovskite type and beyond 153
- 6 Structural ordering in ceria-based suboxides applied for thermochemical water splitting 185
- 7 The influence of electrode material crystal structure on battery performance 217
- 8 Hydroborates as novel solid-state electrolytes 265
- 9 Crystallographic challenges in corrosion research 291
- 10 Crystallographic diffraction techniques and density functional theory: two sides of the same coin? 317
- 11 Crystallographic deviants: modelling symmetry shirkers 339
- Index 355
