11 Crystallographic deviants: modelling symmetry shirkers
-
Bernd Hinrichsen
Abstract
Crystalline perfection is a rarity. It is no wonder that the 2017 Nobel Prize in Chemistry was awarded to a method of protein structure elucidation that precluded the need for crystalline samples for diffraction experiments. Many technically useful materials such as polymers, layered hydroxides, and nanoscale catalysts show challenging diffraction patterns, which are immune to analysis using the basic crystallographic toolkit. Although in the past decades we would seek to improve the crystallinity of the sample thereby coaxing it into an interpretable motif, we now more often try to elucidate the structures as they are produced. In doing so we attempt to improve our understanding of real-world material. This chapter will cover some advances in structure modelling and experimental diffraction techniques particularly with regard to the available software, which can be used for the interpretation of diffuse scattering.
Abstract
Crystalline perfection is a rarity. It is no wonder that the 2017 Nobel Prize in Chemistry was awarded to a method of protein structure elucidation that precluded the need for crystalline samples for diffraction experiments. Many technically useful materials such as polymers, layered hydroxides, and nanoscale catalysts show challenging diffraction patterns, which are immune to analysis using the basic crystallographic toolkit. Although in the past decades we would seek to improve the crystallinity of the sample thereby coaxing it into an interpretable motif, we now more often try to elucidate the structures as they are produced. In doing so we attempt to improve our understanding of real-world material. This chapter will cover some advances in structure modelling and experimental diffraction techniques particularly with regard to the available software, which can be used for the interpretation of diffuse scattering.
Chapters in this book
- 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
Chapters in this book
- 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
