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Crystal Structures and Properties
Research Guide
What is Crystal Structures and Properties?
Crystal Structures and Properties is the study of atomic arrangements in crystalline materials and their resulting electronic, optical, and magnetic characteristics, with applications in nonlinear optical materials, second harmonic generation, and crystallographic computing.
This field encompasses 54,850 works focused on inorganic crystal structures, chalcogenide clusters, bond valence model, fluorooxoborates, metal chalcogenides, and crystal growth. Key advancements include software for structure solution and refinement, such as OLEX2 with 30,032 citations and SHELXT with 27,165 citations. Research addresses deep-ultraviolet materials and systematic studies of interatomic distances, as in Shannon's revised effective ionic radii paper with 63,272 citations.
Topic Hierarchy
Research Sub-Topics
Nonlinear Optical Crystal Design
This sub-topic focuses on structure-property relationships for second harmonic generation in deep-UV crystals like fluorooxoborates. Researchers use computational screening to predict phase-matching and transparency.
Crystallographic Computing Software
This sub-topic develops and benchmarks algorithms for structure solution, refinement, and validation using tools like SHELXT and OLEX2. Researchers address challenges in twinned and disordered datasets.
Chalcogenide Cluster Synthesis
This sub-topic explores molecular clusters of metal chalcogenides for nonlinear optics and photocatalysis. Researchers investigate self-assembly, bonding via bond valence models, and optical tunability.
Bond Valence Model Applications
This sub-topic applies the bond valence method to predict coordination, distortion, and stability in inorganic frameworks. Researchers extend parameters to new anions and validate against experimental structures.
Crystal Growth of NLO Materials
This sub-topic optimizes flux, Bridgman, and hydrothermal methods for large single crystals of NLO compounds. Researchers study defect formation, inclusion control, and growth kinetics.
Why It Matters
Crystal structures determine properties enabling applications in solar cells and optical devices. Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals, as reported by Shi et al. (2015) in Science with 4,944 citations, improve perovskite solar cell performance by minimizing defects in millimeter-scale crystals. Shannon (1976) provided revised effective ionic radii used in halides and chalcogenides, supporting design of materials for second harmonic generation and deep-ultraviolet applications across 54,850 works.
Reading Guide
Where to Start
'Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides' by Shannon (1976) as the first read, since its 63,272 citations make it the foundational reference for understanding interatomic distances and ionic radii essential before software tools or advanced properties.
Key Papers Explained
Shannon (1976) 'Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides' provides core parameters for structure prediction, which Dolomanov et al. (2009) 'OLEX2: a complete structure solution, refinement and analysis program' and Sheldrick (2014) 'SHELXT – Integrated space-group and crystal-structure determination' implement in computational tools for solution and refinement. Toby and Von Dreele (2013) 'GSAS-II: the genesis of a modern open-source all purpose crystallography software package' extends this to powder data, while Glazer (1972) 'The classification of tilted octahedra in perovskites' applies radii concepts to perovskite distortions. Shi et al. (2015) 'Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals' demonstrates property impacts in real crystals.
Paper Timeline
Most-cited paper highlighted in red. Papers ordered chronologically.
Advanced Directions
Frontiers involve integrating first-principles calculations like Togo et al. (2008) 'First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures' with software such as JANA2006 by Petřı́ček et al. (2014) 'Crystallographic Computing System JANA2006: General features' for modulated and magnetic structures. Focus persists on nonlinear optical materials and deep-ultraviolet applications without recent preprints or news.
Papers at a Glance
Frequently Asked Questions
What are effective ionic radii used for in crystal structures?
Effective ionic radii, revised by Shannon (1976) in 'Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides' (63,272 citations), account for unusual oxidation states and coordinations based on structural data and bond strength relationships. They enable prediction of interatomic distances in halides and chalcogenides. This work remains foundational for analyzing inorganic crystal structures.
How does OLEX2 support crystallographic computing?
OLEX2, developed by Dolomanov et al. (2009) ('OLEX2: a complete structure solution, refinement and analysis program', 30,032 citations), offers a graphical user interface for structure solution, refinement, visualization, and report generation from single-crystal data. It streamlines workflows for molecular crystal analysis. The software handles portable mouse-driven operations comprehensively.
What is the role of SHELXT in crystal structure determination?
SHELXT by Sheldrick (2014) ('SHELXT – Integrated space-group and crystal-structure determination', 27,165 citations) uses a dual-space algorithm to solve the phase problem for single-crystal data in P1 space group. It tests all space groups in the Laue class and extends resolution as needed. Missing data are incorporated during analysis.
Why are low trap-state densities important in perovskites?
Low trap-state density in organolead trihalide perovskite single crystals, shown by Shi et al. (2015) ('Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals', 4,944 citations), reduces degradation from grain boundaries in solar cells. Millimeter-scale single crystals exhibit long carrier diffusion lengths. This advances hybrid perovskite planar solar cell efficiency.
What does GSAS-II handle in crystallography?
GSAS-II by Toby and Von Dreele (2013) ('GSAS-II: the genesis of a modern open-source all purpose crystallography software package', 5,436 citations) processes single-crystal and powder diffraction data from X-ray and neutron sources. It supports data reduction, structure solution, and refinement for laboratory and synchrotron experiments. The open-source package is general-purpose.
How is octahedral tilting classified in perovskites?
Glazer (1972) in 'The classification of tilted octahedra in perovskites' (3,736 citations) established a system for describing tilting patterns in perovskite structures. This classification aids analysis of distortions affecting magnetic and transport properties. It applies to related materials in the field.
Open Research Questions
- ? How can dual-space algorithms in SHELXT be extended to handle larger unit cells with missing data beyond P1 space group?
- ? What refinements to the bond valence model are needed for predicting structures in fluorooxoborates and metal chalcogenides?
- ? How do phonon modes with B1g symmetry influence ferroelastic transitions in high-pressure SiO2 phases as calculated by first-principles methods?
- ? What improvements in real-space multiple-scattering calculations can better interpret XANES in aperiodic crystal systems?
- ? How might classifications of octahedral tilting evolve for multiferroic perovskites under extreme conditions?
Recent Trends
The field maintains 54,850 works with no specified 5-year growth rate; high citation classics like Shannon at 63,272 and OLEX2 (2009) at 30,032 dominate, indicating sustained reliance on established tools for crystallographic computing and structure analysis rather than shifts from new publications, as no recent preprints or news are available.
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