Cover
Half Title
Also of Interest
Crystallography in Materials Science: From Structure-Property Relationships to Engineering
Copyright
Foreword
Contents
List of contributors
1. In situ tools for the exploration of structureโproperty relationships
1.1 Introduction
1.2 Probe sources for in situ studies
1.2.1 Electromagnetic radiation
1.2.2 Neutrons
1.2.3 Electrons
1.3 Cell designs: advantages and problems
1.4 Crystallization studies
1.5 In situ studies using single crystals
1.6 In situ studies on polycrystalline powder samples
1.7 Local structure analysis by total scattering experiments
1.8 In situ studies combining different experimental tools
1.9 Outlook
References
2. Understanding stacking disorder in layered functional materials using powder diffraction
2.1 Introduction
2.2 Stacking orders of close-packed spheres
2.3 Types of stacking faults
2.4 Modeling the influence of stacking faults on diffraction
2.4.1 Turbostratic disorder
2.5 Example: turbostratic disorder in graphite
2.5.1 Distinct stacking faults
2.6 Example: Stacking faults in copper: recursive routine versus supercell approach
2.7 Stacking faults in technologically important layered materials
2.7.1 Stacking faults in layered double hydroxides with brucite-type layers
2.7.1.1 The brucite-type structure
2.7.1.2 Possible stacking orders
2.7.1.3 Diffraction effects of different faulting scenarios
2.7.1.4 Implications on the determination of the crystallite size
2.7.1.5 Examples
2.7.2 Stacking faults in layered honeycomb materials
2.7.2.1 The honeycomb lattice
2.7.2.2 Possible stacking orders
2.7.2.3 Diffraction effects of different types of faulting
2.7.2.4 Examples
2.7.3 Synopsis
References
3. Crystal chemistry investigations on photovoltaic chalcogenides
3.1 Introduction
3.2 Experimental
3.2.1 Synthesis
3.2.2 Elemental chemical analyses
3.2.3 Conventional X-ray diffraction in laboratory
3.2.4 Single-crystal X-ray resonant diffraction
3.2.5 Solid-state NMR spectroscopy
3.3 Cationic disorder in CZTS materials
3.3.1 Single-crystal X-ray resonant diffraction
3.3.2 Solid-state NMR
3.3.3 Concluding remarks on CZTS
3.4 Phase equilibria in Cu2SโIn2S3โGa2S3 pseudo-ternary system
3.4.1 Stoichiometric compounds Cu(In,Ga)S2
3.4.2 CuInS2โIn2S3 system
3.4.3 CuGaS2โGa2S3 system
3.4.4 Copper-poor CIGS compounds
3.4.5 Very copper-poor In/Ga phases
3.4.6 CIGS phase diagram
3.5 Summary
References
4. Energy band gap variations in chalcogenide compound semiconductors: influence of crystal structure, structural disorder, and compositional variations
4.1 Introduction
4.1.1 Crystal structure of ternary and quaternary chalcogenide semiconductors
4.1.2 Crystal structure and band gap energy
4.1.3 Cu/Zn disorder in kesterite-type Cu2ZnSnS4, Cu2ZnSnSe4, Cu2ZnSn(S,Se)4, and Cu2ZnGeSe4
4.1.4 Off-stoichiometry and point defects in kesterite-type semiconductors
4.1.5 Experimental determination of the band gap energy by diffuse reflectance spectroscopy
4.2 Influence of the crystal structure on the band gap energy in quaternary chalcogenide semiconductors
4.3 Evaluation of the band gap energy in solid solution series
4.4 Influence of stoichiometry deviations on the band gap energy in kesterite-type chalcogenide compound semiconductors
4.4.1 Band gap energy variations in Cu-poor/Zn-rich Cu2ZnSnSe4
4.4.2 Band gap energy variations in Cu-poor/Zn-rich and Cu-rich/Zn-rich and Cu-rich/Zn-rich Cu2ZnSnS4
4.4.3 Band gap energy variations in Cu-poor/Zn-rich and Cu-rich/Zn-rich and Cu-rich/Zn-rich Cu2ZnGeSe4
4.4.4 Comparison of Cu-poor multinary compounds with chalcopyrite- as well as kesterite-type crystal structure
4.5 Summary
References
5. Halide semiconductors: symmetry relations in the perovskite type and beyond
5.1 Halide semiconductors versus halide perovskites
5.1.1 A perovskite: as far as structure is concerned
5.1.2 Halide semiconductors beyond pure perovskites
5.2 Crystallographic group theory in a nutshell
5.2.1 Representation of groupโsubgroup relationships
5.3 Structural distortions in the perovskite family
5.3.1 Atom shifting from high-symmetry positions
5.3.2 Octahedral tilting
5.3.3 Molecular cation orientation
5.4 The perovskite family
5.4.1 Bรคrnighausen tree for halide perovskites
5.5 Double perovskites or elpasolites
5.5.1 From disordered perovskites to double perovskites
5.5.2 Structural variations in the double perovskite family
5.6 Physical implications of groupโsubgroup relationships
5.6.1 Structure similarities at first sight
5.6.2 Second-order phase transitions
5.6.3 Twinning during phase transitions
5.7 Conclusions
References
6. Structural ordering in ceria-based suboxides applied for thermochemical water splitting
6.1 Introduction
6.2 Results and discussion
6.2.1 Sample characterization
6.2.2 Thermodynamic calculations
6.2.3 Chemical expansion during reduction
6.2.4 Water-splitting tests
6.2.5 Oxidation in air
6.2.6 Temperature-controlled pyrochlore formation
6.3 Conclusion
References
7. The influence of electrode material crystal structure on battery performance
7.1 Concepts
7.1.1 The rocking-chair mechanism
7.1.2 Principles of intercalation in electrode materials
7.2 Crystal structures of commercial electrode materials and their limitations
7.2.1 Layered materials: graphite
7.2.2 Layered materials: lithium oxides, LiMO2
7.2.3 Layered materials: โlithium-richโ oxides and Li2MnO3
7.2.4 Layered materials: sodium layered oxides
7.2.5 Spinel-type materials: LiMn2O4
7.2.6 Spinel-type materials: Li4Ti5O12
7.2.7 Olivine-type materials: LiFePO4
7.3 Concluding remarks
References
8. Hydroborates as novel solid-state electrolytes
8.1 State-of-the-art lithium-ion batteries
8.2 All-solid-state batteries
8.3 Anion packing in hydroborates
8.4 Conduction pathways in hydroborates
8.4.1 Geometric approach
8.4.2 Energy approach based on the concept of bond valence sums
8.4.3 Energy approach based on ab-initio calculations
8.5 Controlling anion packing
8.5.1 Mixing cations
8.5.2 Anion modification
8.5.3 Anion mixing
8.6 Anion dynamics in hydroborates
8.6.1 LiBH4
8.6.2 Li(BH4)1/4(NH2)3/4
8.7 Closo-hydroborate-based solid electrolyte batteries
8.8 Conclusion and outlook
References
9. Crystallographic challenges in corrosion research
9.1 Introduction
9.1.1 High-temperature corrosion phenomena
9.1.2 From gas adsorption to layer thickening
9.2 Structural aspects of metal oxides
9.2.1 MO oxides
9.2.2 M3O4 oxides
9.2.3 M2O3 oxides
9.3 Sulfides
9.4 Experimental approaches to access crystallographic challenges
9.4.1 Microscopy
9.4.2 Diffraction: in situ
9.4.3 X-ray absorption near-edge structure spectroscopy
9.5 Concluding remarks
References
10. Crystallographic diffraction techniques and density functional theory: two sides of the same coin?
10.1 Introduction
10.2 Setting the stage
10.2.1 Heads: crystallographic diffraction techniques
10.2.2 Tails: density functional theory
10.2.3 Flipping the coin
10.3 Picking a coin: illustrative case study
10.3.1 CuโZn disorder in kesterite-type Cu2ZnSnSe4
10.3.2 Other computational details
10.4 Results and discussion
10.4.1 Kesterite and stannite crystal structures of Cu2ZnSnSe4
10.4.2 Disorder results
10.5 Summary and outlook
Bibliography
11. Crystallographic deviants: modelling symmetry shirkers
11.1 Introduction
11.2 Disorder and modelling
11.3 Software
11.3.1 Discus
11.3.2 Single crystal
11.3.2.1 Yell
11.3.2.2 NeXpy/CCTW
11.3.3 Powder diffraction
11.3.3.1 DiffPY
11.3.3.2 DIFFaX
11.3.3.3 FAULTS
11.3.3.4 DIFFaX+
11.3.3.5 BGMN
11.3.3.6 RMCProfile
11.3.3.7 TOPAS
11.3.3.8 DIANNA
11.3.3.9 DebUsSy
11.4 Conclusion
References
Index