Laboratoire de Cristallographie, Résonance Magnétique et Modélisations

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nancy2023

International Union of Crystallography European Crystallographic Association Association Française de Cristallographie Société Française de Minéralogie et Cristallographie Crystallography Laboratory Nancy Doctoral School of Chemistry, Materials and Physics Pôle scientifique CPM Métropole Grand Nancy Malvern Panalytical

 

International Union of Crystallography

Commission on Mathematical and Theoretical Crystallography

Summer School on Mathematical Crystallography

Nancy, France, 12 – 16 June 2023

Lecturers

  • Massimo Nespolo, Université de Lorraine, France
  • Mois Ilia Aroyo, Universidad del País Vasco, Spain
  • Michal Dušek, Czech Academy of Sciences, Czech Republic
  • Andrey Zameshin, Malvern Panalytical, The Netherlands
  • Tutor: Isabella Pignatelli, Géoressources laboratory, Université de Lorraine, France

Local Organizing Committee

  • Prof. Massimo Nespolo, CRM2 laboratory, chair
  • Mrs Valérie Richalet, CRM2 laboratory, secretary

Timetable

Morning session (3:00 hours):
Lectures 9:00 – 10:30
Coffee break: 10:30 11:00
Lectures 11:00 – 13:00
Lunch: 13:00 14:30
Afternoon session (4:00 hours):
Lectures 14:30 16:30
Coffee break: 16:30 17:00
Lectures 17:00 – 19:00

Lunches were served at the Restaurant Universitaire Vélodrome.

Scientific Program

1st Day Monday, 12 June, morning session: 9:00 – 9:10 Opening of the School

General introduction to crystallographic symmetry and application to two-dimensional space

Lecturers: Massimo Nespolo, Mois Ilia Aroyo

  • Symmetry groups and their classification with in terms of periodicity (MN).
  • Symmetry groups and types of symmetry in the two-dimensional space (MN).
  • Bravais lattices, conventional and non-conventional unit cells (MN).
  • Point symmetry of lattices and symmetry directions. Hermann-Mauguin symbols for point groups. Symmetry of crystallographic patterns: holohedries and merohedries (MN).
  • Subgroups, index, coset decompositions. Lagrange theorem (MIA).
  • Normal and conjugate subgroups of two-dimensional point groups (MIA).
  • General and special Wyckoff positions, site symmetry (MIA). 
  • Supergroups and normalizers (MIA).

1st Day Monday, afternoon session

Crystallographic symmetry in the three-dimensional space

Lecturer: Massimo Nespolo

  • Crystal families, lattice systems and crystal systems.
  • Extension of the results in two dimensions to the three-dimensional space.
  • Miller indices. Morphological symmetry, forms and zone. Stereographic projection and its use for the derivation of crystallographic point groups. Wyckoff positions for point groups. Subgroups and supergroups of point groups. Bravais-Miller indices. Diffraction and Laue indices.

2nd Day, Tuesday, 13 June, morning session

Presentation of symmetry operations

Lecturer: Mois Ilia Aroyo

  • Symmetry elements: geometric elements and element sets.
  • Symmetry operations and their matrix-column presentation; geometric interpretation.
  • Transformations of the coordinate systems: change of origin and orientation.
  • Metric tensor.

2nd Day, afternoon session

Space groups: theory and exercises

Lecturer: Massimo Nespolo

  • Space groups, general introduction: screw axes and glide planes.
  • Orthogonal projections of space groups. Exercises on space-group diagrams from Volume A of the International Tables for Crystallography. General and special positions, site-symmetry groups.

3rd Day, Wednesday, 14 June, morning session

Lecturer: Mois Ilia Aroyo

(i) Description of space-group symmetry in ITA

  • Conventional and non-conventional descriptions of space groups; ITA settings.
  • Coset decomposition. Factor group. Symmorphic and non-symmorphic types of space groups.

(ii) Computer tools for space-group symmetry

  • General and special Wyckoff positions, site symmetry.

3rd Day, afternoon session

Symmetry relations between space groups

Lecturer: Mois Ilia Aroyo

  • Group-subgroup relations between space groups: Subgroups of space groups: types of subgroups of space groups; Hermann theorem; maximal subgroups; series of isomorphic subgroups.
  • Introduction and use of the databases of the IT-Online server and BCS of maximal subgroups, series of isomorphic subgroups.
  • General group-subgroup relations between space groups: computer programs on the IT-Online server and BCS.

4th Day, Thursday, 15 June, morning session:

Reciprocal space and diffraction

Lecturers: Massimo Nespolo, Andrey Zameshin

  • Reciprocal space
  • Simplified theory of diffraction. Information retrievable from X-ray diffraction data collection.
  • Integral, zonal and serial reflection conditions and their use to determine the space-group type.
  • Reciprocal-space sampling.

4th Day: afternoon session

Applications of symmetry relations between space groups

Lecturers: Massimo Nespolo, Mois Ilia Aroyo

  • Crystallographic orbits (MN).
  • Special reflection conditions (MN).

(i) Subgroups data and related computer applications

  • Domain-structure analysis in phase transition problems (initial steps) (MIA).
  • Supergroups and Normalizers of space groups (MIA).

(ii) Basic structure utilities of BCS and comparison of crystal structures

  • Search for pseudo-symmetry (MIA).

5th Day, Friday, 16 June, morning session:

Solution and refinement of crystal structure models

Lecturer: Michal Dušek

  • General introduction to structure solution and refinement methods and approaches.
  • Jana2020: installation, deployment, interface, commands and practical use.

5th Day: afternoon session

Exercises and tutorial on Jana2020

Lecturer: Michal Dušek, Andrey Zameshin

  • Overview of Charge flipping
  • Exercises on structure solution and refinement with Jana2020.

Venue

The school was held at the Amphitheatre No. 1, Faculty of Sciences and Technologies, Université de Lorraine.

Language

The official language of the school was English. No simultaneous translations was provided

Poster presentations

Abstracts of poster presentations by the participants are available for download.

List of participants

Gender Name Surname Citizenship Affiliation Country
M Yacine Malik Chaib Draa Algeria Université Haute-Alsace France
F Raounek Rouag Algeria Université freres Mentouri Constantine 1 Algeria
F Khatira Mehtiyeva Azerbaijan Baku State University Azerbaijan
M Igor Dalamelino Borges Brazil University of Goias Brazil
F Gergana Georgieva Velyanova Bulgaria Sofia University Bulgaria
F Gordana Garapic Croatia New Paltz State University of New York USA
F Corinne Arrouvel France Universidade Federal de São Carlos Brazil
F Florentine Guiot France Université de Rennes France
M Antoine Roll France CEA Saclay France
F Claudia Schoeberl Germany Esslingen University of Applied Sciences Germany
F Vincentia Emerson Agbemeh Ghana Italian Institute of Technology Italy
M Marco Brasini Italy Université de Picardie Jules Verne France
M Giulio Isacco Lampronti Italy University of Cambridge UK
M Luca Monetta Italy Università degli Studi di Salerno Italy
F Beatriz Mendoza Sanchez Mexico Institute for Applied Materials Energy Storage Systems, Karlsruhe Germany
M Ricardo Guillermo Torres Ramìrez Mexico Institut de physique de Rennes France
M Ghenadie Novitchi Moldova Laboratoire National des Champs Magnétiques Intenses, Grenoble France
F Sara El Houbbadi Morocco Université de Lorraine France
M Yassine Oubaid Morocco Université Paris-Saclay France
F Temitope Olabisi Abodunrin Nigeria Landmark University Nigeria
M Chinedu Uduma Ibe Nigeria Università degli Studi di Bari Italy
F April Lynne Dampo Say-awen Philippines Ateneo de Manila University Philippines
M Andrey Zameshin Russia Malvern Panalytical Netherlands
M Jungyoun Cho South Korea Stockholm University Sweden
M Faye Diouf Moussa Diame Spain Italian Institute of Technology Italy
M Wayne Skelton-Hough UK University of Cambridge UK
M Daniel Robert Hummer USA Southern Illinois University USA
M Dongzhou Zhang USA Argonne IL USA
16M, 12F 19, 4 continents 26 institutions 13, 4 continents

Contact

Inquiries should be sent to mathcryst2023-contact@univ-lorraine.fr . Warning! Due to the exponential increase of spam for predatory journals incoming from the domain @rediffmail.com we are filtering messages from the whole domain. Please, do not use an email address @rediffmail.com to contact us, otherwise your message will not be received.


The Organizers of the Nancy 2023 MaThCryst school have observed the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age or sex, in accordance with the Statutes of the International Council for Science. At this school no barriers existed which would have prevented the participation of bona fide scientists.

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