Atomic resolution structure determination by cryo-EM – where are the limits?

Holger Stark

Max-Planck-Institute for biophysical chemistry, Goettingen, Germany

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Introduction to session

Holger Klein, Karla Balzuweit

3D electron diffraction on nanoparticles with a complex structure.

Mauro Gemmi¹, Enrico Mugnaioli¹, Roman Kaiukov², Stefano Toso², Luca De Trizio², Liberato Manna²

¹Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Pisa, Italy; ²Department of Nanochemistry, Istituto Italiano di Tecnologia, Genova, Italy

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Reliable structure determination of K-intercalated RuCl₃ nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova^1,3, T. Thersleff¹, E. Vinokurova², S. Avdoshenko³, A. Isaeva^3,4

¹Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; ²Department of Physics, Technische Universität Dresden, Germany; ³Institute for Solid State and Materials Research (IFW) Dresden, Germany; ⁴Institute of Physics, University of Amsterdam, The Netherlands

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3D-ΔPDF from electron diffraction data

Ella Mara Schmidt¹, Yasar Krysiak^2,3, Paul Benjamin Klar², Lukas Palatinus², Reinhard B. Neder⁴, Andrew L. Goodwin¹

¹Inorganic Chemistry, University of Oxford, United Kingdom; ²Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; ³Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; ⁴Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany

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Electron diffraction for the promotion of stable and green metal-organic frameworks

Erik Svensson Grape¹, Tania Hidalgo², Patricia Horcajada², Ilich A. Ibarra³, A. Ken Inge¹

¹Stockholm University, Stockholm, Sweden; ²IMDEA Energy, Madrid, Spain; ³Universidad Nacional Autónoma de México, Mexico City, Mexico

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Crystal structure of the Al₇₈Mn_17.5Pt_4.5 phase as revealed by electron crystallography

Louisa Meshi¹, Rimon Tamari¹, Benjamin Grushko^2,3

¹Ben Gurion University of the Negev, Beer Sheva, Israel; ²MaTecK GmbH, 52428 Jülich, Germany; ³Peter-Grünberg-Institut, Forschungszentrum Jülich, 52425 Jülich, Germany

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Introduction to session

Chris Ling, Philip Lightfoot

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

University of Antwerp, Antwerpen, Belgium

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Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli

Northwestern University, Evanston, United States of America

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Octahedral tilting in Prussian blue analogues

Hanna L. B. Boström¹, William R. Brant², Anthony E. Phillips³

¹Max Planck Institute for Solid State Research, Germany; ²Uppsala Universitet, Sweden; ³Queen Mary University of London, UK

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Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb_0.5Bi_0.5)(Ti_0.5Fe_0.5)O₃

Pragya Singh¹, Chandan Upadhyay¹, Zuzana KonÔpková², Hanns-Peter Liermann², Dhananjai Pandey¹

¹Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; ²PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany

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In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction

Lucas Atila Bernardes Marçal¹, Eitan Oksenberg^2,3, Dmitry Dzhigaev¹, Susanna Hammarberg¹, Amnon Rothman³, Alexander Björling⁴, Eva Unger^5,6, Anders Mikkelsen¹, Ernesto Joselevich³, Jesper Wallentin¹

¹Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; ²Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; ³Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; ⁴MAX IV Laboratory, Lund University, 22100 Lund, Sweden; ⁵Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; ⁶Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden

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Unraveling the mysterious intermediate state in Zr-rich PbZr_1-xTi_xO₃

Nan Zhang¹, Zheyi An¹, Marek Pasciak², Hiroko Yokota³, Mike Glazer^4,5, Zuo-Guang Ye⁶

¹Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; ²Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; ³Department of Physics, Chiba University, Chiba City, Japan; ⁴Department of Physics, University of Oxford, Oxford, United Kingdom; ⁵Department of Physics, University of Warwick, Coventry, United Kingdom; ⁶Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada

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Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving

Susan Reutzel-Edens¹, Rajni Bhardwaj²

¹Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; ²AbbVie, North Chicago, IL USA

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Order and disorder in metal-ion battery materials

Artem Abakumov

Skolkovo Institute of Science and Technology, Moscow, Russian Federation

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Introduction to session

Yuichi Shimakawa, Alexandra Gibbs

Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting

Patrick Woodward, Noah Holzapfel, Tianyu Liu, Joseph Race, Alexander Milder

Ohio State University, Columbus, United States of America

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Complex A-site magnetism in quadruple perovskite materials

Midori Amano Patino¹, Fabio Denis Romero^1,2, Masato Goto¹, Takashi Saito³, Fabio Orlandi⁴, Pascal Manuel⁴, Attila Szabo^4,5, Paul Attfield⁶, Yuichi Shimakawa¹

¹ICR, Kyoto University, JP; ²Hakubi Center for Advanced Research, Kyoto University, JP; ³Institute of Materials Structure Science, KEK, JP; ⁴ISIS Neutron and Muon Source, UK; ⁵Department of Physics, University of Oxford, UK; ⁶CSEC, The University of Edinburgh, UK

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Charge order-disorder crossover and Co-O bond anomalies in the Co₃O₂BO₃ ludwigite

Carlos William Galdino¹, Daniele Freitas², Lais Rabello², Chyntia Contreras Medrano², Maximiliano Zapata⁷, Carlos B. Pinheiro⁷, Gustavo de Medeiros Azevedo⁴, Rodolfo Tartaglia¹, Alberto Rodríguez-Velamazán⁵, G. Garbarino³, M. Núñez-Regueiro⁶, Eduardo Granado¹

¹quot;Gleb Wataghin" Institute of Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazilb Wataghin” Institute of Physics, University of Campinas (UNICAMP); ²Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, Niterói, RJ, 24210-346, Brazil; ³European Synchrotron Radiation Facility, 38043 Grenoble, France; ⁴Instituto de Física, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, 90040-060, Brazil; ⁵Institut Laue Langevin, 38042 Grenoble, France; ⁶Institut Néel / CNRS-UJF, 38042 Grenoble, France; ⁷Departamento de Física , Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil

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Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In₂Ru₂O₇

Aleksandra Krajewska^1,2, Tomohiro Takayama^2,3, Alexander Yaresko², Jürgen Nuss², Alexandra Gibbs^1,2,4, Sebastian Bette², Hidenori Takagi^2,3,5

¹ISIS Neutron and Muon Source, Didcot, United Kingdom; ²Max Planck Institute for Solid State Research, Stuttgart, Germany; ³Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Stuttgart, Germany; ⁴School of Chemistry, University of St Andrews, St Andrews, United Kingdom; ⁵Department of Physics, University of Tokyo, Tokyo, Japan

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Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi₃FeMo₂O₁₂

Matilde Saura-Muzquiz¹, Frederik Marlton¹, Bryce Mullens¹, Jiatu Liu¹, Thomas Vogt², Helen Maynard-Casely³, Maxim Avdeev³, Brendan Kennedy¹

¹School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia; ²Department of Chemistry & Biochemistry, University of South Carolina, 1212 Greene Street, Columbia, SC 29208; ³Australian Centre for Neutron Scattering, ANSTO, New Illawarra Road, Lucas Heights NSW 2234, Australia

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Correlated disorder-to-order crossover in the local structure of K_xFe_2-ySe_2-zS_z superconductor

Emil Bozin¹, Robert Koch¹, Panagiotis Mangelis², Hechang Lei¹, Reinhard Neder³, Marshall McDonnell⁴, Mikhail Feygenson⁴, Cedomir Petrovic¹, Alexandros Lappas²

¹Brookhaven National Laboratory, Upton, NY, United States of America; ²IESL FORTH, Heraklion, Greece; ³University of Erlangen-Nuremberg, Erlangen, Germany.; ⁴Oak Ridge National Laboratory, Oak Ridge, TN, United States

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Introduction to session

Ehrenfried Zschech, Michele Cianci

Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL

Andrew Thompson

Synchrotron SOLEIL, St Aubin, France

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Optimised high energy data collection in protein crystallography with a CdTe based detector

Selina Lea Sophie Storm^1,2, Danny Axford¹, Robin Leslie Owen¹

¹Diamond Light Source, Didcot, United Kingdom; ²EMBL Hamburg, Germany, Germany

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The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source

Daniele de Sanctis

ESRF - The European Synchrotron, Grenoble, France

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Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ

Andreas Eich^1,2, Karen Friese¹, Micha Hölzle¹, Yixi Su³, Thomas Müller³, Vladimir Hutanu^2,3, Muni Kishore Babu Poli^2,3, Robert Georgii^4,5, Lukas Beddrich^4,5, Martin Meven^2,3, Andrzej Grzechnik²

¹Jülich Centre for Neutron Science-2/Peter Grünberg-Institute-4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany; ²Institute for Crystallography, RWTH Aachen University, 52056 Aachen, Germany; ³Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; ⁴Heinz Maier-Leibnitz Zentrum, Technische Universität München, 85747Garching, Germany; ⁵Physik-Department E21, Technische Universität München, 85748 Garching, Germany

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MetalJet X-ray Source for time resolved and in-situ SAXS

Julius Hållstedt, Emil Espes, Anasuya Adibhatla

Excillum, Kista, Sweden

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Holistically Optimized Laboratory XAS Systems

Wenbing Yun, Srivatsan Sechadri, Ian Spink, Ruimin Oiao, Sylvia Lewis

Sigray, Inc., concord, United States of America

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Dithiadiazolyl radicals as building blocks for molecular materials

Delia A. Haynes

Stellenbosch University, Stellenbosch, South Africa

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Quantum crystallography and spintronic materials

PIERO MACCHI

POLITECNICO DI MILANO, MILANO, Italy

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Introduction to session

Simon Grabowsky, Jean-Michel Gillet

Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH₃)₂NH₂]Cu(HCOO)₃: Applicability criteria for the GKA rules

Rebecca Scatena^1,3, Piero Macchi², Roger D. Johnson³

¹University of Oxford, Oxford, United Kingdom; ²Polytechnic of Milan, Milan, Italy; ³University College London, London, United Kingdom

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The Electric Field of ATP-Synthase

Jean-Nicolas Vigneau¹, Peyman Fahimi^1,2, Maximilian Ebert³, Youji Cheng^2,4, Chérif F. Matta^2,4

¹Département de chimie, Université Laval, Québec, QC, Canada G1V0A6; ²Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, NS, Canada B3M2J6; ³Chemical Computing Group (CCG), Sherbrooke Street West, Montreal, QC, Canada H3A2R7; ⁴Department of Chemistry, Saint Mary's University, Halifax, NS, Canada B3H3C3

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Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding

Sounak Sarkar¹, Aref H. Mamakhel¹, Martin Bondesgaard¹, Hazel Reardon¹, Bo B. Iversen¹, Hidetaka Kasai², Eiji Nishibori²

¹Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus 8000, Denmark; ²Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan

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Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors

Kasper Tolborg

Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

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Towards the measurement of bonding electron densities in nanostructured materials

Philip NH Nakashima¹, Xiaofen Tan¹, Ding Peng², Anna N Mortazavi^3,4, Laure Bourgeois^1,5, David R. Clarke³

¹Department of Materials Science, Monash University, Victoria 3800, Australia; ²Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway; ³School of Engineering and Applied Sciences, Harvard University, Cambridge, USA; ⁴Department of Physics, Chalmers University of Technology, Gothenburg, Sweden; ⁵Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia.

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Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

Magdalena Woinska, Michal Chodkiewicz, Sylwia Pawledzio, Krzysztof Wozniak

University of Warsaw, Warsaw, Poland

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In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes

Gwenaelle ROUSSE

Sorbonne Université - Collège de France, PARIS cedex 5, France

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Introduction to session

Franziska Emmerling, Javier Marti-Rujas

Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible Metal-Organic Framework.

Paolo Pio Mazzeo^1,2, Davide Balestri¹, Claudia Carraro¹, Nicola Demitri³, Paolo Pelagatti^1,4, Alessia Bacchi^1,2

¹Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Viale delle Scienze, 17A, 43124 Parma (Italy); ²Biopharmanet-TEC, Università degli studi di Parma via Parco Area delle Scienze 27/A, 43124 Parma (Italy); ³Elettra—Sincrotrone Trieste S.S. 14 Km 163.5 in Area Science Park, 34149 Basovizza—Trieste (Italy); ⁴Centro Interuniveristario di Reattività Chimica e Catalisi (CIRCC) Via Celso Ulpiani 27, 70126 Bari (Italy)

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Kinetic assembly of coordination networks creates flexible and functional materials

Hiroyoshi Ohtsu

Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan

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In-situ XRD and PDF investigation of battery fluoride materials MF₃.3H₂O (M = Fe, Cr) in controlled atmosphere: accessing new phases with controlled chemistry

Martin Schreyer¹, Gwilherm Nénert¹, Kerstin Forsberg², Claire V. Colin³

¹Malvern Panalytical B.V., Almelo, Netherlands, The; ²School of Chemical Science and Engineering, Royal Institute of Technology, Teknikringen 42, SE 100 44 Stockholm, Sweden; ³Université Grenoble Alpes, Institut Néel, F-38042 Grenoble, France

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Light- and temperature-induced linkage isomerism in a series of Ni^II, Cu^II and Co^III complexes in the solid state

Sylwia Ewa Kutniewska¹, Patryk Borowski¹, Krystyna Deresz¹, Radoslaw Kaminski¹, Adam Krowczynski¹, Wlodzimierz Buchowicz², Dominik Schaniel³, Katarzyna Jarzembska¹

¹Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland; ²Department of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland; ³CRM2, Jean Barriol Institute, CNRS UMR 7036, University of Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France

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Studies of the functional characteristics of adaptive X-ray optical elements based on combination of longitudinal and transverse acoustic waves in wide frequency ranges

Alexander Blagov^1,2, Anton Targonskiy^1,2, Valentin Akkuratov^1,2, Yan Eliovich^1,2, Vahan Kocharyan^3,4, Anton Kulikov^1,2, Artur Movsisyan^3,4, Tigran Muradyan³, Yuri Pisarevsky^1,2, Alexei Seregin^1,2, Mikhail Kovalchuk^1,2

¹NRC “Kurchatov institute”, 1, Akademika Kurchatova pl., Moscow, Russia, 123182; ²FSRC “Crystallography and photonics” RAS, 59, Leninskii pr., Moscow, Russia, 119333; ³Institute of Applied Problems of Physics NAS of Armenia, 25, Hrachya Nersissian Str., Yerevan, Republic of Armenia, 0014; ⁴Tomsk Polytechnic University, 30, Lenin Avenue, Tomsk, Russia, 634050

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In situ control of Photochromic properties with dual photoreactive soft crystal

Akiko Sekine, Yuta Yamazaki, Masato Tanaka, Hidehiro Uekusa

Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan

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Introduction to session

Jean-Marc Joubert, Stefan Adams

Accessing micro- and macroscopic pictures of gas adsorption by in situ powder diffraction

Yaroslav Filinchuk¹, Xiao Li¹, Iurii Dovgaliuk², Dmitry Chernyshov³

¹UCLouvain, Louvain-la-Neuve, Belgium; ²École normale supérieure, Paris, France; ³SNBL/ESRF, Grenoble, France

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Parallel and serial reduction pathways in complex oxide lithium-ion battery anodes

Kent J. Griffith, Kenneth R. Poeppelmeier

Northwestern University, Evanston, United States of America

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Metal hydroborates as solid-state electrolytes

Radovan Cerny

University of Geneva, Geneva, Switzerland

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Atomistic modelling as a complementary tool for diffraction studies

Max Avdeev

Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia

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Degradation mechanisms and thermal stability of of vacancy-free Na₂Fe[Fe(CN)₆]: The impact of water and guest cations

Dickson Ojwang, Hanna Bostroem, William Robert Brant

Uppsala University, Uppsala, Sweden

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Structure-properties correlations unlocked through exquisitely sensitive powder diffraction

Peter Khalifah^1,2

¹Stony Brook University; ²Brookhaven National Laboratory

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The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials

Edgar F Rauch

University Grenoble Alpes - CNRS, Saint Martin d'Hères, France

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Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches

Virginie Chamard

Aix-Marseille Univ, CNRS, Centrale Marseille, Institut Fresnel, Marseille, France

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Introduction to session

Matthew Paul Blakeley, Flora Meilleur, Esko Oksanen

Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase

Gloria Borgstahl¹, Jahaun Azadmanesh¹, Will Lutz¹, Kevin Weiss², Leighton Coates²

¹University of Nebraska Medical Center, Omaha, Nebraska, United States of America; ²Oak Ridge National Laboratory, Tennessee, United States of America

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Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL

Svetlana Antonyuk

Molecular Biophysics Group, ISMIB, Faculty of Health and Life Sciences; University of Liverpool, UK

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Modelling and refinement of hydrogens: new developments in CCP4

Lucrezia Catapano^1,2, Roberto A. Steiner¹, Garib N. Murshudov²

¹King's College London, London, United Kingdom; ²MRC Laboratory of Molecular Biology, Cambridge, United Kingdom

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Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0?

Alison Jeanine Edwards, Ross Oliver Piltz

ANSTO, Lucas Heights, Australia

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An automatised hydrogen orientation procedure for neutron protein crystallography

Justin Bergmann¹, Esko Oksanen², Ulf Ryde¹

¹Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden; ²European Spallation Source ESS ERIC, Lund, Sweden

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Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization

Dean Myles¹, Josh Pierce¹, Mathew Cuneo², Kenneth Herwig¹, Flora Meilleur^1,3, Jinkui Zhao⁴

¹Oak Ridge National Laboratory, Oak Ridge, United States of America; ²St. Jude Children’s Research Hospital, Memphis, United States of America; ³North Carolina State University, Raleigh, United States of America; ⁴Institute of Physics, Chinese Academy of Sciences, Beijing, China

Introduction to session

Duane Choquesillo-Lazarte

CAN MOLECULAR FLEXIBILITY CONTROL CRYSTALLISATION?

Aurora Cruz-Cabeza

University of Manchester, Manchester, United Kingdom

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Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties

Ian Rosbottom

School of Chemical and Process Engineering, University of Leeds, LS2 9JT

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Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure

Katharina Edkins

University of Manchester, Manchester, United Kingdom

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Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes

Anna Magdalena Gołkowska, Marta Maria Kozakiewicz, Karol Przemysław Nartowski

Department of Drug Forms Technology, Wroclaw Medical University, Wroclaw, Poland

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Crystallization of anionic small molecules with the help of a cation screen

Ekaterina Slyshkina, Jaclyn Parris, Bernhard Spingler

University of Zurich, Zurich, Switzerland

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The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction

Danny Stam^1,2, Carmen Guguta¹, Arianna Lanza², Gustavo Santiso-Quinones², Gunther Steinfeld², Doriana Ungur³, Coca Iordache³, Mihaela Pop³

¹Technobis Crystallization Systems B.V., Alkmaar, The Netherlands; ²ELDICO Scientific AG, 5234 Villigen, Switzerland; ³TeraCrystal, Cluj Napoca, Romania

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The crystal and the rose: On the impact of crystals and crystallography on arts and mind

Juan Manuel Garcia-Ruiz

Laboratorio de Estudios Cristalográficos. Consejo Superior de Investigaciones Cientificas-Universidad de Granada

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Crystal engineering of adaptive smart materials: from mechanical bending to self-healing

C Malla Reddy

Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, India

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Introduction to session

Rita Giordano, Harold Roger Powell

Predicting experimental phasing success for data triaging

Melanie Vollmar¹, Irakli Sikharulidze¹, Gwyndaf Evans^1,2

¹Diamond Light Source, Didcot, United Kingdom; ²Rosalind Franklin Institute, Didcot, United Kingdom

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Deep learning entering the post-protein structure prediction era : new horizons for structural biology

Sergei Grudinin

Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK, 38000 Grenoble, France

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How machine learning can supplement traditional quality indicators - and the human eye: A case study

Andrea Thorn¹, Kristopher Nolte¹, Yunyun Gao¹, Sabrina Stäb¹, Philip Kollmannsberger²

¹Universität Hamburg, Germany; ²Julius-Maximilians-Universität Würzburg, Germany

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Learning structure-energy relationships for the prediction of molecular crystal structures

Graeme M Day

University of Southampton, Southampton, United Kingdom

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New generalized crystallographic descriptors for structural machine learning

James Cumby, Sohan Seth, Ruizhi Zhang

University of Edinburgh, Edinburgh, United Kingdom

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Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods.

Danil Pashkov, Alexander Guda, Sergey Guda, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

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Introduction to session

Catherine Pappas, Yugui Yao, Wenhui Duan, Avadh B Saxena

Phase separations and nematicity of transition metal impurities

Tomasz Dietl^1,2

¹International Research Centre MagTop, Insitute of Physics, Polisha Academy of Sciences, Warsaw, Poland; ²WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

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Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal

Xiang Li

Beijing Institute of Technology, Beijing, China, People's Republic of

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Unconventional states and topological defects in Fe-langasite

Maxim V. Mostovoy, Evgenii O. Barts

Zernike Institute for Advanced Materials, University of Groningen, The Netherlands

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Magnetic excitations and structure of the topological semimetal YbMnSb₂

Siobhan Maeve Tobin¹, Jian-Rui Soh², Hao Su³, Bachir Ouladdiaf⁴, Andrea Piovano⁴, Yang-Feng Guo³, Dharmalingam Prabhakaran¹, Andrew Timothy Boothroyd¹

¹University of Oxford, Oxford, United Kingdom; ²Institute of Physics, École Polytechnique Fédéral de Lausanne, Switzerland; ³School of Physical Science and Technology, ShanghaiTech University, China; ⁴Institut Laue Langevin (ILL), France

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Occupancy disorder and magnetism in tetradymite based topological insulators

Laura Christina Folkers^1,2,3, Anna Isaeva^3,4

¹Technical University Dresden, Dresden, Germany; ²Institute for Solid State and Materials Physics, TU Dresden, Germany; ³Leibniz Institute for Solid State and Materials Research, Dresden, Germany; ⁴University of Amsterdam, Amsterdam, The Netherlands

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Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures

Sergey Aksenov^1,2, Natalia Kabanova^1,3, Nikita Chukanov^4,5, Vladislav Blatov³, Sergey Krivovichev^6,7

¹Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; ²Geological Institute, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; ³Samara Center for Theoretical Materials Science, Samara State Technical University, Samara, Russian Federation; ⁴Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation; ⁵Faculty of Geology, Moscow State University, Vorobievy Gory, Moscow, Russian Federation; ⁶Nanomaterials Research Centre, Kola Science Center, Russian Academy of Sciences, Apatity, Russian Federation; ⁷Department of Crystallography, Institute of Earth Sciences, St Petersburg State University, St Petersburg, Russian Federation

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Crystallography and cultural heritage - On beauty, science and passion

Gilberto Artioli

Università di Padova, Padova, Italy

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Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity

Loes M.J. Kroon-Batenburg

Utrecht University, Utrecht, The Netherlands

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Introduction to session

Giuseppe Resnati, Petra Bombicz

Understanding s- and π-hole centered interactions in crystals from electron density analysis

Deepak Chopra

IISER Bhopal, Bhopal, India

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Harnessing non-covalent interactions towards the isolation of novel actinide structural units

Karah E Knope

Georgetown University, Washington, United States of America

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Stacking interactions of chelate rings of transition metal complexes

Dušan P. Malenov, Snežana D. Zarić

University of Belgrade - Faculty of Chemistry, Belgrade, Serbia

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Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies

Arun Dhaka¹, Olivier Jeannin¹, Ie-Rang Jeon¹, Emmanuel Aubert², Enrique Espinosa², Marc Fourmigué¹

¹Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; ²Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy

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Hydrogen bond architecture in a series of allylamine and normal alcohols (C₁-C₁₀) cocrystals.

Bernadeta Prus^1,2, Roland Boese¹, Michał Cyrański¹, Janusz Zachara², Łukasz Dobrzycki¹

¹University of Warsaw, Warsaw, Poland; ²Warsaw University of Technology, Warsaw. Poland

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Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds

Zeinab M. Saeed¹, Bhausaheb Dhokale¹, Abeer F. Shunnar¹, Durga P. Karothu², Pance Naumov², Hector H. Hernandez¹, Sharmarke Mohamed¹

¹Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; ²New York University Abu Dhabi, Abu Dhabi, United Arab Emirates

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Introduction to session

Shanti Deemyad, Ronald Miletich

Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX₃ van-der-Waals Compounds

Siddharth Saxena

University of Cambridge, United Kingdom (Gb), United Kingdom

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Materials synthesis and crystallography at extreme pressure-temperature conditions

Natalia Dubrovinskaia¹, Leonid Dubrovinsky²

¹Laboratory of Crystallography, Universität Bayreuth, Bayreuth, Germany; ²Bayerisches Geoinstitut, Universität Bayreuth, Bayreuth, Germany

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Salts of guanine and alkali metals: preparation and structural study at broad range of T, P

Anna Gaydamaka^1,2, Sergey Arkhipov^1,2, Boris Zakharov^1,2, Yurii Seryotkin^1,3, Elena Boldyreva^1,2

¹Novosibirsk State University, Novosibirsk, Russian Federation; ²Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation; ³V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation

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Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek¹, Demetrio Scelta^1,2, Martin Ende³, Ronald Miletich³, Roberto Bini^1,2,4, Mohamed Mezouar⁵, Gaston Garbarino⁵

¹LENS - European Laboratory for Non-Linear Spectroscopy, Sesto Fiorentino, Italy; ²ICCOM-CNR, National Research Council of Italy, Sesto Fiorentino, Italy; ³Institut für Mineralogie und Kristallographie, Universität Wien, Wien, Austria; ⁴Dipartimento di Chimica “Ugo Schiff” dell’Università degli Studi di Firenze, Sesto Fiorentino, Italy; ⁵European Synchrotron Radiation Facility, ESRF, Grenoble, France

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X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations

Angelika Dorothea Rosa¹, Agnes Dewaele², Gaston Garbarino¹, Irifune Tetsuo³, Olivier Mathon¹, Mohamed Ali Bouhifd⁴

¹ESRF, Grenoble, France; ²CEA, Arpajon Cedex, France; ³Geodynamics Research Center, Ehime University, Matsuyama, Japan; ⁴9. Laboratoire Magmas et Volcans, Université Clermont Auvergne, Clermont-Ferrand, France

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