Conference Agenda

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Session Overview
Session
MS-102: Crystallography using large volume presses and diamond anvil cells
Time:
Saturday, 21/Aug/2021:
2:45pm - 5:10pm

Session Chair: Shanti Deemyad
Session Chair: Ronald MILETICH
Location: Terrace 2B

100 2nd floor

Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK)


Introduction
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Presentations
2:45pm - 2:50pm
ID: 1828 / MS-102: 1
Introduction
Oral/poster

Introduction to session

Shanti Deemyad, Ronald Miletich



2:50pm - 3:20pm
ID: 1177 / MS-102: 2
Physics and fundamental crystallography
Invited lecture to session
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: Magnetic Graphene, Mott Transitions, Insulator to Metal Transitions, Quantum Critical Systems

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

We report discovery of new metallic and magnetic phases in the van-der-Waals antiferromagnets MPS3, where M = Transition Metal, form an ideal playground for tuning both low-dimensional magnetic and electronic properties[1-4]. These are layered honeycomb antiferromagnetic Mott insulators, long studied as near-ideal 2D magnetic systems with a rich variety of magnetic and electric properties across the family.

We will present magnetic, structural and electrical transport results and compare the behaviour of Fe-, V-, Mn- and NiPS3 as we tune them towards 3D structures – and Mott transitions from insulator to metal. I will show recent results on record high-pressure neutron scattering, which has unveiled an enigmatic form of short-range magnetic order in metallic FePS3.

We have mapped out the full phase diagram - a first in this crucial family of materials. We observe multiple transitions and new states, and an overall increase in dimensionality and associated changes in behaviour.

[1] G. Ouvrard et al., Mat. Res. Bull., 1985, 20, 1181.

[2] C.R.S. Haines et al., Phys. Rev. Lett. 2018, 121, 266801.

[3] M.J. Coak et al., J.Phys.:Cond. Mat. 2019, 32, 124003.

[4] M.J. Coak, et al., Phys. Rev. X, 11, 011024 (2021)

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3:20pm - 3:50pm
ID: 1631 / MS-102: 3
All topics
Invited lecture to session
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: high-pressure crystallography, single-crystal XRD, DAC, LVP

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

During last decades, the impact of high-pressure studies on fundamental physics, chemistry, and Earth and planetary sciences, has been enormous. Modern science and technology rely on the vital knowledge of matter which is provided by crystallographic investigations. The most reliable information about crystal structures of solids and their response to alterations of pressure and temperature is obtained from single-crystal diffraction experiments. Advances in diamond anvil cell (DAC) techniques, designs of double-stage DACs, and in modern X-ray instrumentation and synchrotron facilities have enabled structural research at multimegabar pressures.

We have developed a methodology for performing single-crystal X-ray diffraction experiments in double-side laser-heated DACs and demonstrated that it allows the crystal structure solution and refinement, as well as accurate determination of thermal equations of state above 200 GPa at temperatures of thousands of degrees. Application of this methodology resulted in discoveries of novel compounds with unusual chemical compositions and crystal structures, uncommon crystal chemistry and physical properties. Perspectives of materials synthesis and crystallography at extreme conditions will be outlined.

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3:50pm - 4:10pm
ID: 371 / MS-102: 4
Bursary application
Poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: guanine, nucleobase, single crystal X-ray diffraction, high pressure, ionic channels

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

Anna Gaydamaka1,2, Sergey Arkhipov1,2, Boris Zakharov1,2, Yurii Seryotkin1,3, Elena Boldyreva1,2

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

High pressure is a powerful tool to study experimentally the response of selected hydrogen bonds to mechanical stress. Cooling is an alternative method to compress a structure. A comparison of compression on cooling and increasing pressure gives an insight into intermolecular interactions. Guanine and its derivatives, as well as nucleic acids, in general, attract much attention because of their interesting properties. Crystals made of small RNA or DNA fragments can serve as models of the effect of pressure on nucleic acids and oligonucleotides, similar to how the crystals of amino acids are used to model proteins. Nucleobases are the structural elements of nucleic acids. They are widely used as components of some crystalline drugs and molecular materials. Guanine is remarkable for its unique ability to form assemblies. In particular, oligonucleotides enriched with guanine can form quadruplexes in the presence of alkali and earth-alkaline metals. Because of the extremely low solubility of guanine in water and most of the organic solvents at neutral pH, only a few guanine compounds are known. An additional challenge is to obtain single crystals. Crystal structures containing guanine, metal ions and water molecules can also be used, to shed more light on the interactions between the guanine anions, metal cations and water molecules. Potassium cations are of special biological importance because they form natural quadruplexes, which are present in telomeric parts of the chromosome. The hydrates of guanine metal salts are of interest in this respect. In this contribution, the approaches to the crystallization of salts of guanine and alkaline metals from aqueous, alcoholic and aqueous-alcoholic solutions. Two salts of guanine were investigated by single-crystal X-ray diffraction, namely, 2Na+·C5H3N5O2−·7H2O and K+ ∙C5H4N5O- ∙H2O. The crystals of K+∙C5H4N5O-∙H2O were obtained for the first time. The structure is quite different from that of the previously documented sodium salt hydrate (2Na+·C5H3N5O2−·7H2O) [1]. The crystal structures of both sodium and potassium salt hydrates have channels. However, the structure of the channels, the cation coordination, the tautomeric form of the guanine anions, as well as the role of water molecules in the crystal structure are different for the two salt hydrates. In the potassium salt hydrate, there are two tautomeric forms of guanine anions and two types of potassium ions with different coordination. It is interesting to note, that though no “true” guanine quadruplexes could be found in the crystal structure of the potassium salt of guanine hydrate the “quartets” of guanine connected via hydrogen bonds with each other and two water molecules are present in this crystal structure. The sodium salt hydrate (2Na+·C5H3N5O2−·7H2O) was characterized by single-crystal X-ray diffraction in the pressure range of 1 atm- 2.5 GPa [2] as well as in the temperature range 100 K - 300 K. The potassium salt of guanine was characterized by single-crystal X-ray diffraction in the temperature range 100 K - 300 K. ThetaToTensor software was used to calculate the coefficients of thermal expansion tensor and create a graphical representation of the characteristic surface [3]. The anisotropy of strain on temperature variation was compared for the two salt hydrates, the similarities and the differences are discussed concerning the intermolecular interactions [4].

[1] Gur D., Shimon L. J. W. (2015) Acta Crystallographica Section E: Crystallographic Communications, 71 (3), 281-283.

[2] A.Gaydamaka et al. (2019) CrystEngComm , 21, 4484-92.

[3] Bubnova, R. S., V. A. Firsova, and S. K. Filatov. (2013) Glass Physics and Chemistry, 39.3, 347-350.

[4] Gaydamaka, A. A., Arkhipov, S. G., Boldyreva, E. V., 2021, Acta Crystallographica Section B, in preparation.

Keywords: IUCr2021; guanine, nucleobase, single crystal X-ray diffraction, XRD, vibrational spectroscopy, high pressure, low temperature, ionic channels.

The research was supported by project AAAA-A21-121011390011-4. The equipment of REC MDEST (NSU) was used.

Bibliography
1.A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva, Thermal properties, proton conductivity and vibration study of Rb2HPO4∙2H2O, JTAC, (2018) 133(2), 1121–1127.
DOI: 10.1007/s10973-018-7402-9
2.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva Phase composition, thermal and transport properties of the system based on the mono- and dihydrogen phosphates of rubidium/Solid State Ionics.- 2019.- V.329.-P.124-130.
https://doi.org/10.1016/j.ssi.2018.12.005
3.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva, Rb5H7(PO4)4 as a new example of the superprotonic conductor / Ionics.-(2019) 25(2), 551-557
https://doi.org/10.1007/s11581-018-2833-7
4. A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions/ CrystEngComm, 2019, 21, 4484-4492 Advance Article.
DOI: 10.1039/C9CE00476A
5. Bagryantseva, Irina N., Anna A. Gaydamaka, and Valentina G. Ponomareva. "Intermediate temperature proton electrolytes based on cesium dihydrogen phosphate and Butvar polymer." Ionics (2020): 1-6.

Attendance at conferences and awards

1.Competition for young scientists (oral presentations) «Russian Young MemBrain”, undertaken as a part of the International Conference IONIC TRANSPORT IN ORGANIC AND INORGANIC MEMBRANES 2017 (23-28 May 2017, Sochi, Russia):
First Prize (Gaidamaka Phase composition, thermal and transport properties of rubidium mono and dihydrogen phosphates system / A. Gaidamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of Int. conf. «Ion transport in organic and inorganic membranes»(23-28 May 2017, Sochi) P. 134)
2.XXI International Conference on Chemical Thermodynamics in Russia (RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia).
NETZSCH-Geratebau GmbH competition for young scientists (up to 35 years old) for the best work with the use of thermal analysis (poster presentations): Third Prize.
Gaidamaka A.A. Correlation of phase composition with thermal and transport
properties for system based on rubidium mono - and dihydrogen
phosphates/ Gaidamaka A.A., Ponomareva V.G, Bagryantseva I.N.//Conf. proc. of XXI International Conference on Chemical Thermodynamics in Russia
(RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia)
P.128.
3.55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017 ): a poster presentation
A.A. Gaydamaka High-pressure study of the crystal structure of disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate/ A.A. Gaydamaka, S.A. Arkhipov, B.A. Zakharov, Y.V. Seryotkin, E.V. Boldyreva // Abstracts of «55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017). - Poznan, 2017. -P.167.
4.First international conference on smart technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes (Yekaterinburg, Russia, 18-22 September, 2017).
Сompetition for young scientists (oral presentation): Third Prize.
Participation in the scientific school for young scientists undertaken as a part of this conference.
The investigation of the physical-chemical properties of the system based on mono- and dihydrogen phosphates of rubidium/ A. Gaydamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of First international conference on intellect-intensive technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes) P. 168-170.
5.55th International scientific student conference ISSC-2017 (Novosibirsk Russia, 17- 20 April 2017): Second Prize for an oral presentation
Gaydamaka A.A. Investigation of the thermal and transport properties of the compounds (1-х)RbH2PO4– xRb2HPO4∙2H2O // Conf. proc. of 55th International scientific student conference ISSC-2017 (Novosibirsk, 17- 20 April 2017). P. 127
6.56th International scientific student conference ISSC-2018 (Novosibirsk Russia, 22- 27 April 2018): First Prize for an oral presentation
Gaydamaka A.A. Thermodynamic, transport and structural properties of the system on the base of solid acids of rubidium// Conf. proc. of 56th International scientific student conference ISSC-2018 (Novosibirsk, 22- 27 April 2018). P. 170
A.A. Gaydamaka A.A. Proton electrolytes in the system of hydrophosphates ofrubidium, obtained with the help of mechanochemical methods A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of V International Conference “Fundamental Bases of Mechanochemical Technologies” (25-28 June 2018, Novosibirsk, Russia) P. 168. Сompetition for young scientists (oral presentation): Third Prize.
7.Investigation of phase composition, thermal and transport properties of the system based on rubidium mono- and dihydrogen phosphates/ Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva // Conf. proc. of 13th International symposium on systems with fast ionic transport (ISSFIT-13). Minsk, Belarus, July 03-07, 2018), P. 45 (Poster)
8.Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva Pentarubuduim heptehydrogentetrakis(phosphate) as a new example of the superprotonic conductor / Conf. proc. of 14 international conference «Fundamental problems of solid state ionics» (9-13 September 2018, Chernogolovka, Russia), p. 264.
9.Gaydamaka A.A. Investigation of solid acids of rubidium as proton conductors”. A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of Russia-Japan Joint Seminar “Non-equilibrium processing of materials: experiments and modeling” (october 1-3, 2018, Novosibirsk, Russia), P.40. (Poster)
10.High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine in two pressure transmitting media A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva/ Сrystallography workshop Hot Topics in Contemporary Crystallography 3, (Sep. 23- 27 September, 2018, Bol, Croatia) P.42-43 (Poster).
High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine . Seryotkin, E.V. Boldyreva/ Opportunities for high pressure research at Diamond Light Source (26-27 February 2019). P.7 (Poster)
11.A.A. Gaydamaka Investigation of proton conductive electrolytes based on dihydrophosphate of cesium and polyvinylbutyral /Conf. proc. of 57th International scientific student conference ISSC-2019 (Novosibirsk, 14- 19 April 2017). P. 149.
12.Irina Bagryantseva, Valentina Ponomareva, A.A. Gaydamaka Composite electrolytes on the base of CsH2PO4 and polymers / Conference Proceedings of V international Russia-Kazakhstan scientific-practical conference "Chemical technology of functional materials., (16-18 May 2019, Novosibirsk).
13.Irina Bagryantseva, Valentina Ponomareva, Anna Gaydamaka Proton conductor electrolytes based on cesium dihydrogen phosphate and thermally stable polymers/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P. 42.
14.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka Study of phase composition and electrotransport properties of systems based on mono and disubstituted phosphates of cesium and rubidium/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P.293
15.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka, Nikolai Uvarov Composite polymer electrolytes based on CsH2PO4/ Conference Proceedings 22nd International Conference on Solid State Ionics (SSI-22) (PyeongChang, Korea 16-21 June, 2019).
16.Effect of high pressure on the crystal structure of hydrate of the sodium salt of guanine, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, 2019 IUCr & ECA High Pressure workshop (13-17 August 2019, Vienna, Austria. P.33
17. Effect of Pressure on Slit Channels in Guanine Sodium Salt Hydrate: A Link to Nucleobase Intermolecular Interactions, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Conference Proceedings 32nd European crystallographic meeting (ECM32, 18-23 August 2019, Vienna, Austria.) P.289.
18.Attending ESRF/ILL International Student Summer Programme on X-Ray and Neutron Science) (1-28 September 2019, Grenoble, France).
19.Gaydamaka A.A., Arkhipov S.G., Zakharov B.A., Seryotkin Yu.V., Boldyreva E.V. Comparison of crystal structures and compressibility of hydrates of sodium and potassium salt of guanine // ), The Conference and School for Young Scientists High-temperature X-ray Diffraction and X-ray Diffraction of Nanomaterials (HTXRD-4), October 19–21, 2020: Abstracts. report - St. Petersburg, 2020.– p.40.– ISBN 978-5-9651-0559-5.
The presentation was awarded a diploma for the best oral presentation.
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4:10pm - 4:30pm
ID: 959 / MS-102: 5
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: high pressure, carbon dioxide, deep Earth

Phase diagram of carbon dioxide revisited

Kamil Filip Dziubek1, Demetrio Scelta1,2, Martin Ende3, Ronald Miletich3, Roberto Bini1,2,4, 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

Carbon dioxide, CO2, is one of the most important compounds in nature and the second most abundant volatile in the Earth's interior. Its structure and properties at high pressures and temperatures pertaining to geoscience are crucial both to fundamental chemistry and solid state physics.

CO2 has a very complex phase diagram consisting of a number of crystalline molecular phases below 40 GPa. On further compression it polymerizes forming at moderate temperatures (up to 680 K) amorphous glass with carbon in threefold and fourfold coordination [1], while the laser heating above 1800 K/40 GPa produces a polymeric covalent crystal phase (CO2-V, space group
I-42d) that can be described as a network of fourfold coordinated carbon atoms interconnected by oxygen bridges resembling structurally β-cristobalite (SiO2) [2].

The substantial kinetic barrier, reflecting dramatic changes in the bonding scheme on transition to the polymeric phase, led to numerous observations of metastable states in the stability field of CO2-V, causing controversies. Hence, we have decided to investigate the chemical and phase stability of carbon dioxide at pressures up to 120 GPa [3] and temperatures reaching 6000 K [4], an unexplored range in all the previous reports.

High-pressure high-temperature in situ X-ray diffraction patterns, here reported for the first time, proved that CO2-V is the only non-molecular form of CO2 relevant to the Earth's deep interior. Moreover, contrary to the previous findings, no evidences for the decomposition of CO2-V into the elements have been found. Variation of the Bragg peak distribution on Debye-Scherrer rings at temperatures >4000  K [4] may suggest a further possible extension of the stability field of this polymeric solid toward the pre-melting state. The presented findings play a pivotal role in understanding the behavior of hot dense carbon dioxide and provide a good basis for further experimental studies of CO2 at extreme pressures and temperatures.

[1] Santoro, M., Gorelli, F.A., Bini, R., Ruocco, R., Scandolo, S. & Crichton, W.A. (2006). Nature 441, 857. [2] Santoro, M., Gorelli, F.A., Bini, R., Haines, J., Cambon, O., Levelut, C., Montoya, J.A. & Scandolo, S. (2012). Proc. Natl Acad. Sci. USA 109, 5176. [3] Dziubek, K.F., Ende, M., Scelta, D., Bini, R., Mezouar, M., Garbarino, G. & Miletich, R. (2018). Nat. Commun. 9, 3148. [4] Scelta, D., Dziubek, K.F., Ende, M., Miletich, R., Mezouar, M., Garbarino, G. & Bini, R. (2021). Phys. Rev. Lett. 126, 065701.

The authors thank the Deep Carbon Observatory initiative (Extreme Physics and Chemistry of Carbon: Forms, Transformations, and Movements in Planetary Interiors, from the Alfred P. Sloan Foundation) that supported this work and the ESRF for granting the beamtime.

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4:30pm - 4:50pm
ID: 768 / MS-102: 6
Physics and fundamental crystallography
Oral/poster
MS: Crystallography using large volume presses and diamond anvil cells
Keywords: martensitic-transition, krypton, xenon, high-pressure, XAS/XRD

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

The martensitic transformation is a fundamental physical phenomenon at the origin of important industrial applications. However, the underlying microscopic mechanism, which is of critical importance to explain the outstanding mechanical properties of martensitic materials, is still not fully understood. This is because for most martensitic materials the transformation is a fast process that makes in situ studies extremely challenging. Noble solids krypton and xenon undergo a progressive pressure induced fcc to hcp martensitic transition with a very wide coexistence domain. Here, we took advantage of this unique feature to study the detailed mechanism of the transformation by employing in situ X-ray diffraction and absorption. We evidenced a four stages mechanism where the lattice mismatch between the fcc and hcp forms plays a key role in the generation of strain. We also determined precisely the effect of the transformation on the compression behavior of these materials.

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