JANA2020 Workshop @ MLZ

18 Oct 2023, 09:00 → 20 Oct 2023, 14:30 Europe/Berlin

Raum A (GATE Garching)

Anatoliy Senyshyn, Martin Meven (RWTH Aachen University, Institute of Crystallography - Outstation at MLZ), Neelima Paul (Technical University of Munich, Heinz Maier-Leibnitz Zentrum (MLZ))

We would like to announce 5^th Jana workshop in Garching, organised by MLZ Science Group “Structure Research” and the Data Evaluation Group. After series of very successful Jana2006 workshops in 2014, 2017 and Jana2020 in 2022, we are happy to welcome Vaclav Petricek and colleagues back in Garching.

Main topic of the Workshop: recent developments and new functionalities of Jana2020 - a crystallographic program dedicated on solution, refinement and interpretation of complex and modulated structures. The program deals with various diffraction data including single crystal and powder data as well as X-rays and neutron as sources, which can be analysed either separately or in combination.Besides the functionalities for structure solution, Jana2020 can handle multi-phase structures (in both powder and single crystal data analysis modes), merohedric twins as well as twins with partial overlap of diffraction spots, commensurate and composite structures. Jana2020 deals with magnetic symmetries and, in general, contains a number of powerful transformation tools for symmetry (group-subgroup relations), cell parameters and commensurate-supercell transformations along with a wide scale of constrains and restrains, rigid body definition and possibility to define a local symmetry affecting only part of the structure. 

Wednesday 18 October

Day 1: session

1 Welcome & Organisational details

2 Dr. M. Dušek – Introduction to Jana2020

10:00 Coffee break

3 Hands-on tutorial „First steps with Jana2020“

Example 01.1: Zn | Solution of a simple crystal structure from single crystal data
Example 02.1.1: PbSO4 | Simple inorganic structure from powder

12:30 Lunch break

4 Dr. M. Henriques – Magnetic structures in Jana2020

5 Hands-on tutorial „Magnetic structures, Part 1“

Example 12.1: Ba5Co5 |powder data, k=0
Example 12.2: Ba6Co6 |powder data, k=(0,0,1/2)
Example 12.1: Ba5Co5 |Jana2020 – ISODISTORT communication
Example 12.5: HoNi |single crystal data, k=(0,0,1)

15:30 Coffee break

6 Hands-on tutorial „Magnetic structures, Part 1“ (continuation)

Example 12.1: Ba5Co5 |powder data, k=0
Example 12.2: Ba6Co6 |powder data, k=(0,0,1/2)
Example 12.1: Ba5Co5 |Jana2020 – ISODISTORT communication
Example 12.5: HoNi |single crystal data, k=(0,0,1)

Thursday 19 October

Day 2: session

7 Dr. V. Petricek – Introduction to modulated structures

8 Hands-on tutorial „First steps with modulated structures“

Example 5.2: Na2CO3 | Simple incommensurately modulated structure from single crystal data
Example xxx – commensurate Na2CO3

11:00 Coffee break

9 Hands-on tutorial „First steps with modulated structures“ (continued)

Example 5.2: Na2CO3 | Simple incommensurately modulated structure from single crystal data
Example xxx – commensurate Na2CO3

12:30 Lunch break

10 Dr. M. Henriques – magnetic symmetry in superspace

11 Hands-on tutorial „Magnetic structures, Part 2“

Example 12.4: MnWO4 |powder data, k=(-0.209,0.5,0.453)
Example 12.7: DyMn6Ge6 |powder data, k0=0 and k1=(0,0,0.1651)

15:30 Coffee break

12 Hands-on tutorial „Magnetic structures, Part 2“ (continued)

Example 12.4: MnWO4 |powder data, k=(-0.209,0.5,0.453)
Example 12.7: DyMn6Ge6 |powder data, k0=0 and k1=(0,0,0.1651)

Friday 20 October

Day 3: session

13 Dr. V. Petricek – Twinned structures in Jana2020

14 Hands-on tutorial „Twins“

Example 3.1: AD3 – a simple pseudomerohedric twin
Example 3.3: CsLiSO4 – a three-fold pseudomerohedric twin with unexpected unit cell
Example 07.1: Ephedrine | Commensurately modulated structure with merohedric twinning

10:30 Coffee break

15 Hands-on tutorial „Twins“ (continued)

Example 3.1: AD3 – a simple pseudomerohedric twin
Example 3.3: CsLiSO4 – a three-fold pseudomerohedric twin with unexpected unit cell
Example 07.1: Ephedrine | Commensurately modulated structure with merohedric twinning

12:30 Lunch break

16 Discussion & Wrap-up