Fundamentals of Crystallography: Theory and Practice

 The Caribbean Regional X-ray Science Toward Advancement Laboratory (crXstal) was established in October 2024 in the Department of Chemistry, Faculty of Science and Technology at The University of the West Indies, Mona, Jamaica, as a regional hub dedicated to capacity building in X-ray crystallography through education and research. Its primary objectives are: 1) to teach X-ray crystallography through short courses, training schools and outreach activities aimed at popularizing the technique especially among youth; 2) to facilitate cutting-edge research that address regional challenges and position the Caribbean as a global leader in innovation and 3) crXstal is presently equipped with a Bruker D8 Quest Eco single-crystal diffractometer and an Oxford Diffraction cryostat.

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Topics to be covered: Symmetry in crystals. Lattices, unit cells, point groups and space groups. Diffraction of X-rays by crystals. Bragg’s Law. The reciprocal lattice and the Ewald Sphere. Systematic absences, structure factors and electron densities. Use of the International Tables for Crystallography Vol. A. Crystal growth techniques. Crystal selection and mounting. Data collection and reduction. Structure solution and refinement. Structural analysis and reporting â€" molecular graphics and the CIF file. Use of various software packages for structure solution, refinement and display. Structure validation and publication. The Cambridge Structural Database. Introduction to crystallography using synchrotron radiation. Examples of applications of single crystal X-ray diffraction. The programme will include hands-on sessions on the Bruker D8 ECO Quest so students will have the opportunity to collect their own data and solve the structures.

Target Audience: Postgraduate students and researchers/ faculty members from any university, and Industry persons in a STEM discipline.Â

Pre-course Requirement: A voluntary, online two-day pre-course will be held one week before the start of the school with the aim of levelling the background. It will cover basic principles of symmetry and linear algebra with exercises.

Modality: Face-to-Face

Cost: USD 700 (excludes accommodation, airfare, and local travel to and from airport)

Lecturers:

• Â Andrea Araya-Sibaja, LANOTEC, Costa Rica (F)
• Â Christopher Cahill, George Washington University, USA (M)
• Â Javier Alcides Ellena, University of Sao Paulo, Brazil (M)
• Â Ilaria Gimondi, CCDC, UK (F)
• Â Lucia Maini, University of Bologna, Italy (F)
• Â Marvadeen Singh-Wilmot, University of the West Indies (F)
• Â Leopoldo Suescun, University of Montevideo, Uruguay (M)
• Â Serena C. Tarantino, University of Pavia, Italy (F)
• Â Suzanna Ward, CCDC, UK (F)
• Â Michele Zema, University of Bari, Italy (M)
• Â Application scientist, Bruker AXS, USA, to be nominated

Tutors/Lab Assistants:

• Â Jermaine Smith (M), PhD candidate, The UWI, Mona, Jamaica
• Â Dr. Zeyar Min (M), Lecturer, UTech, Kingston, Jamaica.

We are pleased to host the 6th International School on Aperiodic Crystals (1 â€" 5 September 2025). The 6^th International School on Aperiodic Crystals is a Satellite Meeting to the 35^th European Crystallographic Meeting in Lviv and Poznan. The meeting has a broad scope, spanning topics from fundamental to applied research:

• Introduction to aperiodic crystals
• Superspace symmetry and superspace embedding
• Modulation functions
• Structure solution and refinement of modulated crystals
• Diffuse scattering
• Electronic and physical properties of aperiodic crystals
• Dynamics and phasons in aperiodic crystals
• Complex intermetallics
• High entropy alloys
• Quasicrystals
• Incommensurate magnetic structures

There will be a poster session and every participant is invited to bring their own complex and/or periodic structure.

The course outline is such that students would require no prior knowledge of X-ray diffraction theory or techniques. It would be desirable for students who apply for the course to have a background in Biochemistry, Chemistry or Physics. The course will revolve around X-ray diffraction theory being taught in the morning session while the afternoon and early evening sessions will be given over to practical experience. Students will be encouraged to bring their own samples for analysis.
Students will be expected to collect data, solve and refine and present their findings to their classmates on a crystal of their own. Depending on the class size and number of available samples this may be arranged such that small groups of students work together to generate the data.

We are now accepting applications for the 2025 ACA Summer Course in Chemical Crystallography. The course will be held at Northwestern University from June 22nd through June 29th, 2025. To apply, please fill out the form. International attendees requiring a visa to enter the United States: There had been increasingly long processing periods in recent years to obtain B1 visa. If you are planning to apply for the Course, please contact us as soon as possible. Should you have any questions, please email [email protected]

The ESRF/ILL International Student Summer Programme on X-Ray and Neutron Science is aimed at undergraduate students. It consists of a 4-week course including an extensive experimental project embedded in a research group of ESRF or ILL, preceded by a series of introductory lectures on the principles and applications of X-ray and neutron science (magnetism, materials science, soft matter, structural biology, imaging, etc.) and followed by presentations of students' experimental projects.

The 6th International School on Aperiodic Crystals will take place September 1 â€" 5, 2025 at the Max Planck Institute for Chemical Physics of Solids, Dresden.

The school is aimed at students at Master's or PhD level as well as Post Docs and established scientists with interest in aperiodic crystals.Â

The meeting has a broad scope, spanning topics from fundamental to applied research, such as:

• Introduction to aperiodic crystals
• Superspace symmetry and superspace embedding
• Modulation functions
• Structure solution and refinement of modulated crystals
• Diffuse scattering
• Electronic and physical properties of aperiodic crystals
• Dynamics and phasons in aperiodic crystals
• Complex intermetallics
• Quasicrystals
• Incommensurate magnetic structures

The course outline is such that students would require no prior knowledge of X-ray diffraction theory or techniques. It would be desirable for students who apply for the course to have a background in Biochemistry, Chemistry or Physics. The course will revolve around X-ray diffraction theory being taught in the morning session while the afternoon and early evening sessions will be given over to practical experience. Students will be encouraged to bring their own samples for analysis.
Students will be expected to collect data, solve and refine and present their findings to their classmates on a crystal of their own. Depending on the class size and number of available samples this may be arranged such that small groups of students work together to generate the data.

We are now accepting applications for the 2025 ACA Summer Course in Chemical Crystallography. The course will be held at Northwestern University from June 22nd through June 29th, 2025. To apply, please fill out the form. International attendees requiring a visa to enter the United States: There had been increasingly long processing periods in recent years to obtain B1 visa. If you are planning to apply for the Course, please contact us as soon as possible. Should you have any questions, please email [email protected]

The BCA/CCG (Chemical Crystallography Group of the British Crystallographic Association) Intensive Teaching School in X-Ray Structure Analysis is intended primarily for younger scientists with some experience of structure analysis who wish to improve their understanding of the underlying principles and practice. The work schedule is intensive, with lectures starting at 17:30 on Saturday 29th March 2025 and the last lecture scheduled to finish on Saturday 5th April 2025. The school provides a good mixture of lectures and tutorials sessions with a friendly atmosphere. Participants must have a very good understanding of spoken English since there is a lot of material to be covered in rather a short time.
Applications are currently open and will close at 17:00 (GMT) on Thursday 9th of January 2025. The main focus of the school is on the background theory for single crystal X-ray diffraction as applied to chemical and materials science. Topics to be covered will include:
Growth and evaluation of non-macromolecular crystals Space group determination Background theory to data acquisition for small molecules and inorganics Practical aspects of data collection Practical aspects of data processing Fourier syntheses Patterson syntheses and direct methods for crystal structure determination Charge flipping Refinement of inorganic, organic and metal-organic structures Derivation of results Random and systematic errors Twinning Validation of results Crystallographic databases (CSD, ICSD, etc) Following on from the school there will be an optional 1 day hands on Olex2 online workshop on Sunday the 6th of April 2025 (10:00-16.00). For more details please click here.

The 6th International School on Aperiodic Crystals will take place from 1 â€" 5 September 2025 at the Max Planck Institute for Chemical Physics of Solids in Dresden, Germay. The School is a Satellite Meeting to the 35th European Crystallographic Meeting in Lviv and Poznan. The meeting has a broad scope, spanning topics from fundamental to applied research:

• Introduction to aperiodic crystals
• Superspace symmetry and superspace embedding
• Modulation functions
• Structure solution and refinement of modulated crystals
• Diffuse scattering
• Electronic and physical properties of aperiodic crystals
• Dynamics and phasons in aperiodic crystals
• Complex intermetallics
• High entropy alloys
• Quasicrystals
• Incommensurate magnetic structures

We are excited to announce the International School on Electron Crystallography, which will be held in the charming town of Erice, Italy, from 30 May - 7 June 2025. This event will bring together leading experts, researchers, and students in the field of electron crystallography to explore the latest developments and techniques.
Dates: 30 May - 7 June 2025 Location: Ettore Majorana Foundation and Centre for Scientific Culture, Erice, Italy
About the School: The International School on Electron Crystallography offers a comprehensive learning experience for participants at all levels, from beginners to advanced researchers. Through lectures, hands-on tutorials, and interactive sessions, attendees will gain valuable insights into the principles and applications of electron crystallography, including electron diffraction, 3D electron diffraction (3D ED), structure determination, and the latest innovations in the field.
Key Topics: Fundamentals of electron crystallography and diffraction 3D electron diffraction techniques Structure determination of molecular and inorganic materials Applications in nanomaterials, pharmaceuticals, and structural biology Recent advances in instrumentation and data analysis Who Should Attend: The school is designed for students, postdocs, and professionals working in electron microscopy, crystallography, materials science, chemistry, physics, and related disciplines. Whether you are new to electron crystallography or looking to deepen your expertise, this school provides a unique opportunity to expand your knowledge and network with experts in the field.
Travel and Grants: Various travel grants from different organizations will be advertised on the school's webpage to support student participation.
How to Apply: Details on registration, abstract submission, and travel grant applications will be made available on the official website: https://crystalerice.org/2025/
Join us in Erice for an inspiring week of learning, networking, and exploring the beautiful surroundings of Sicily!
For further information, please visit our website or contact the course directors: Alexander Eggeman (University of Manchester, UK), Mauro Gemmi (Istituto Italiano di Tecnologia, Pisa, IT), Tatiana Gorelik (Forschungszentrum Juelich, DE).

Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials. During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result. In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students. Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies. Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.

The 6^th International School on Aperiodic Crystals will take place from 1 â€" 5 September 2025 at the Max Planck Institute for Chemical Physics of Solids in Dresden, Germay. The School is a Satellite Meeting to the 35^th European Crystallographic Meeting in Lviv and Poznan. The meeting has a broad scope, spanning topics from fundamental to applied research:

• Introduction to aperiodic crystals
• Superspace symmetry and superspace embedding
• Modulation functions
• Structure solution and refinement of modulated crystals
• Diffuse scattering
• Electronic and physical properties of aperiodic crystals
• Dynamics and phasons in aperiodic crystals
• Complex intermetallics
• High entropy alloys
• Quasicrystals
• Incommensurate magnetic structures

Course description:Â In crystallography, the Rietveld method revolutionized the way in which we study the structure of materials to understand their properties. It is the aim of this intensive course to impart the Rietveld method in theory and practice. Using selected examples the entire process from profile fitting using fundamental parameters towards crystal structure determination and refinement will be explained. Now more than ever, it is important to consider structure characterization methods for nanostructured and amorphous materials that diffract poorly. This workshop will also serve as an introduction to the pair distribution function (PDF) method, a technique for determining the local structure in disordered materials. We will cover the basic theory of the method, data processing, and an in-depth tutorial on structure refinement implemented in TOPAS v.7.Â

In particular, the following topics will be covered:Â

ï‚· Basics of powder diffraction and Rietveld Refinement

ï‚· The profile of a Bragg reflection

ï‚· Determination of the Instrument Resolution Function (IRF) for powder diffractometers

ï‚· Whole Powder Pattern-Fitting techniques (WPPF)

ï‚· The intensity of a Bragg reflection

ï‚· Correction factors for diffraction angles and intensity

ï‚· Methods to develop a starting model for crystal structure determination

ï‚· Penalty-functions, constraints, restraints

ï‚· Rigid Bodies (RB) (flexible polyhedra, molecules, z-matrices)

 Strategies for structure determination, global optimization in direct space, Charge-Flipping (CF)

ï‚· Difference-Fourier-analysis in combination with Rietveld refinement

ï‚· Isotropic and anisotropic microstructural parameters

ï‚· Using the ICDD PDF5+ database for phase identification and str file export

ï‚· Quantitative Phase Analysis (QPA)

ï‚· Different methods for quantifying the amorphous content

ï‚· Alternative ways of describing crystal structures

ï‚· Sequential and parametric Rietveld refinementsÂ

ï‚· Stacking faulted superstructures

ï‚· The making of Rietveld-Plots for publication

ï‚· Basics of total scattering and pair distribution function analysis

ï‚· Obtaining the pair distribution function from total scattering data

ï‚· Determining and accounting for effects of instrumental resolution

ï‚· Small-box crystal structure refinement

ï‚· Modelling nanoparticle structures and particle size distributions

ï‚· Simulated annealing and large-box approachÂ

Main tutors:Â

Sebastian Bette (MPI-FKF), Robert E. Dinnebier (MPI-FKF), Martin Etter (DESY), John Evans (Uni. Durham), Paolo Scardi (Uni. Trento), Maxwell W. Terban (Momentum Transfer)Â Â

Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials.
During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result.
In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students.
Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies.
Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.

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We are excited to announce the International School on Electron Crystallography, which will be held in the charming town of Erice, Italy, from 30 May - 7 June 2025. This event will bring together leading experts, researchers, and students in the field of electron crystallography to explore the latest developments and techniques.

Dates: 30 May - 7 June 2025
Location: Ettore Majorana Foundation and Centre for Scientific Culture, Erice, Italy

About the School:

The International School on Electron Crystallography offers a comprehensive learning experience for participants at all levels, from beginners to advanced researchers. Through lectures, hands-on tutorials, and interactive sessions, attendees will gain valuable insights into the principles and applications of electron crystallography, including electron diffraction, 3D electron diffraction (3D ED), structure determination, and the latest innovations in the field.

Key Topics:

• Fundamentals of electron crystallography and diffraction
• 3D electron diffraction techniques
• Structure determination of molecular and inorganic materials
• Applications in nanomaterials, pharmaceuticals, and structural biology
• Recent advances in instrumentation and data analysis

Who Should Attend:

The school is designed for students, postdocs, and professionals working in electron microscopy, crystallography, materials science, chemistry, physics, and related disciplines. Whether you are new to electron crystallography or looking to deepen your expertise, this school provides a unique opportunity to expand your knowledge and network with experts in the field.

Travel and Grants:

Various travel grants from different organizations will be advertised on the school's webpage to support student participation.

How to Apply:

Details on registration, abstract submission, and travel grant applications will be made available on the official website: https://crystalerice.org/2025/

Join us in Erice for an inspiring week of learning, networking, and exploring the beautiful surroundings of Sicily!

For further information, please visit our website or contact the course directors: Alexander Eggeman (University of Manchester, UK), Mauro Gemmi (Istituto Italiano di Tecnologia, Pisa, IT), Tatiana Gorelik (Forschungszentrum Juelich, DE).

HERCULES is a European course for PhD students and young researchers using Neutrons and Synchrotron Radiation for applications in Biology, Chemistry, Physics, Hard & Soft Condensed Matter.

 The 5-week school includes lectures (60%), hands-on practicals, labs & tutorials (30%), visits, a poster session, group work sessions, ...
Participants will spend one week in a partner institution in Europe among:

• ALBAÂ in Barcelona, Spain
• PETRA III and EU-XFELÂ in Hambourg, Germany
• KIT light source in Karlsruhe, Germany
• SOLEILÂ in Saint-Aubin, France

 This comes in addition to practicals, labs, and tutorials which will take place in Grenoble at ILL, ESRF and Grenoble Laboratories (CNRS, IBS).

The school includes a common part and two parallel sessions:
-Â Physics and chemistry of condensed matter (session A)
-Â Biomolecular and soft condensed matter (session B)

DEADLINE FOR APPLICATION: 6 October 2024

Lecturers:

• Dr. Christian Jelsch, CNRS, Lorraine University

• Prof. Bernardo Lages Rodrigues, Universidade Federal de Minas Gerais

• Dr. Lorraine Malaspina, Bern University

• Dr. Camila Batista Pinto, Universidade de Sao Paulo

Workshop on chirality in solid state physics and quantum materials