Diverse high-pressure chemistry in Y-NH3BH3 and Y–paraffin oil systems

Aslandukova, Alena; Aslandukov, Andrey; Laniel, Dominique; Yin, Yuqing; Akbar, Fariia Iasmin; Bykov, Maxim; Fedotenko, Timofey; Glazyrin, Konstantin; Pakhomova, Anna; Garbarino, Gaston; Bright, Eleanor Lawrence; Wright, Jonathan; Hanfland, Michael; Chariton, Stella; Prakapenka, Vitali; Dubrovinskaia, Natalia; Dubrovinsky, Leonid

doi:10.1126/sciadv.adl5416

Title: Diverse high-pressure chemistry in Y-NH₃BH₃ and Y–paraffin oil systems

Journal Article · 14 March 2024 · Science Advances

DOI: https://doi.org/10.1126/sciadv.adl5416 · OSTI ID:2470097

^[1];

^[2];

^[3];

^[4];

^[1];

^[5]; Fedotenko, Timofey ^[6];

^[6]; Pakhomova, Anna ^[7];

^[7];

^[8];

^[9];

^[1]

University of Bayreuth, Bayreuth (Germany). Bavarian Research Institute of Experimental Geochemistry and Geophysics (BGI)
University of Bayreuth, Bayreuth (Germany). Bavarian Research Institute of Experimental Geochemistry and Geophysics (BGI); University of Bayreuth, Bayreuth (Germany). Laboratory of Crystallography
Univ. of Edinburgh, Scotland (United Kingdom)
University of Bayreuth, Bayreuth (Germany). Laboratory of Crystallography; Shandong University, Jinan (China); Linköping University (Sweden)
Univ. of Cologne (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
European Synchrotron Radiation Facility (ESRF), Grenoble (France)
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)
University of Bayreuth, Bayreuth (Germany). Laboratory of Crystallography; Linköping University (Sweden)

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y₃H₁₁, Y₂H₉, Y₄H₂₃, Y₁₃H₇₅, and Y₄H₂₅. The study also uncovered a carbide (YC₂) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: German Research Foundation (DFG); National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2470097

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 11 Vol. 10; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

Anomalous High‐Temperature Superconductivity in YH ₆ Troyan, Ivan A.; Semenok, Dmitrii V.; Kvashnin, Alexander G. Advanced Materials, Vol. 33, Issue 15 https://doi.org/10.1002/adma.202006832	journal	March 2021
The H−Y (Hydrogen-Yttrium) system Khatamian, D.; Manchester, F. D. Bulletin of Alloy Phase Diagrams, Vol. 9, Issue 3 https://doi.org/10.1007/BF02881276	journal	June 1988
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Existence of yttrium allotrope with incommensurate host–guest structure at moderate pressure: First evidence from computational approach Tsuppayakorn-aek, Prutthipong; Bovornratanaraks, Thipok; Ahuja, Rajeev Computational Materials Science, Vol. 213 https://doi.org/10.1016/j.commatsci.2022.111652	journal	October 2022
Superconductivity at 161 K in thorium hydride ThH10: Synthesis and properties Semenok, Dmitry V.; Kvashnin, Alexander G.; Ivanova, Anna G. Materials Today https://doi.org/10.1016/j.mattod.2019.10.005	journal	November 2019
Absence of magnetic evidence for superconductivity in hydrides under high pressure Hirsch, J. E.; Marsiglio, F. Physica C: Superconductivity and its Applications, Vol. 584 https://doi.org/10.1016/j.physc.2021.1353866	journal	May 2021
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
X-ray diffraction investigation of the hexagonal–fcc structural transition in yttrium trihydride under hydrostatic pressure Machida, A.; Ohmura, A.; Watanuki, T. Solid State Communications, Vol. 138, Issue 9 https://doi.org/10.1016/j.ssc.2006.04.011	journal	June 2006
Novel Strongly Correlated Europium Superhydrides Semenok, Dmitrii V.; Zhou, Di; Kvashnin, Alexander G. The Journal of Physical Chemistry Letters, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jpclett.0c03331	journal	December 2020
Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Superconductivity above 130 K in the Hg–Ba–Ca–Cu–O system Schilling, A.; Cantoni, M.; Guo, J. D. Nature, Vol. 363, Issue 6424 https://doi.org/10.1038/363056a0	journal	May 1993
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice Salke, Nilesh P.; Davari Esfahani, M. Mahdi; Zhang, Youjun Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12326-y	journal	October 2019
Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 Chen, Wuhao; Semenok, Dmitrii V.; Kvashnin, Alexander G. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20103-5	journal	January 2021
Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure Kong, Panpan; Minkov, Vasily S.; Kuzovnikov, Mikhail A. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25372-2	journal	August 2021
High-pressure synthesis of seven lanthanum hydrides with a significant variability of hydrogen content Laniel, Dominique; Trybel, Florian; Winkler, Bjoern Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-34755-y	journal	November 2022
Superconductivity at 250 K in lanthanum hydride under high pressures Drozdov, A. P.; Kong, P. P.; Minkov, V. S. Nature, Vol. 569, Issue 7757 https://doi.org/10.1038/s41586-019-1201-8	journal	May 2019
Unusual width of the superconducting transition in a hydride Hirsch, J. E.; Marsiglio, F. Nature, Vol. 596, Issue 7873 https://doi.org/10.1038/s41586-021-03595-z	journal	August 2021
Evidence of near-ambient superconductivity in a N-doped lutetium hydride Dasenbrock-Gammon, Nathan; Snider, Elliot; McBride, Raymond Nature, Vol. 615, Issue 7951 https://doi.org/10.1038/s41586-023-05742-0	journal	March 2023
Pressure-stabilized superconductive yttrium hydrides Li, Yinwei; Hao, Jian; Liu, Hanyu Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09948	journal	May 2015
Synthesis, crystal structure and physical properties of the clathrate-I phase Ba8RhxSi46−x−y□y Jung, Walter; Kessens, Heike; Ormeci, Alim Dalton Transactions, Vol. 41, Issue 45 https://doi.org/10.1039/c2dt31432k	journal	January 2012
Rhenium, an in situ pressure calibrant for internally heated diamond anvil cells Zha, Chang-Sheng; Bassett, William A.; Shim, Sang-Heon Review of Scientific Instruments, Vol. 75, Issue 7 https://doi.org/10.1063/1.1765752	journal	July 2004
Pressure calibration of diamond anvil Raman gauge to 310GPa Akahama, Yuichi; Kawamura, Haruki Journal of Applied Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.2335683	journal	August 2006
New diamond cell for single-crystal x-ray diffraction Boehler, Reinhard Review of Scientific Instruments, Vol. 77, Issue 11 https://doi.org/10.1063/1.2372734	journal	November 2006
BX90: A new diamond anvil cell design for X-ray diffraction and optical measurements Kantor, I.; Prakapenka, V.; Kantor, A. Review of Scientific Instruments, Vol. 83, Issue 12, Article No. 125102 https://doi.org/10.1063/1.4768541	journal	December 2012
Equation of state of rhenium and application for ultra high pressure calibration Anzellini, Simone; Dewaele, Agnès; Occelli, Florent Journal of Applied Physics, Vol. 115, Issue 4 https://doi.org/10.1063/1.4863300	journal	January 2014
Laser heating setup for diamond anvil cells for in situ synchrotron and in house high and ultra-high pressure studies Fedotenko, T.; Dubrovinsky, L.; Aprilis, G. Review of Scientific Instruments, Vol. 90, Issue 10 https://doi.org/10.1063/1.5117786	journal	October 2019
In situ high-pressure nuclear magnetic resonance crystallography in one and two dimensions Meier, Thomas; Aslandukova, Alena; Trybel, Florian Matter and Radiation at Extremes, Vol. 6, Issue 6 https://doi.org/10.1063/5.0065879	journal	October 2021
Clear evidence against superconductivity in hydrides under high pressure Hirsch, J. E.; Marsiglio, F. Matter and Radiation at Extremes, Vol. 7, Issue 5 https://doi.org/10.1063/5.0091404	journal	July 2022
Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald Proceedings of the National Academy of Sciences, Vol. 114, Issue 27 https://doi.org/10.1073/pnas.1704505114	journal	June 2017
High-pressure structures of yttrium hydrides Liu, Lu-Lu; Sun, Hui-Juan; Wang, C. Z. Journal of Physics: Condensed Matter, Vol. 29, Issue 32 https://doi.org/10.1088/1361-648X/aa787d	journal	July 2017
High-temperature superconductivity in sulfur hydride evidenced by alternating-current magnetic susceptibility Huang, Xiaoli; Wang, Xin; Duan, Defang National Science Review, Vol. 6, Issue 4 https://doi.org/10.1093/nsr/nwz061	journal	May 2019
Structural and electronic properties of the incommensurate host-guest Bi-III phase Kartoon, D.; Makov, G. Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevB.100.014104	journal	July 2019
Structural phase transitions in yttrium up to 183 GPa Pace, E. J.; Finnegan, S. E.; Storm, C. V. Physical Review B, Vol. 102, Issue 9 https://doi.org/10.1103/PhysRevB.102.094104	journal	September 2020
Proton mobility in metallic copper hydride from high-pressure nuclear magnetic resonance Meier, Thomas; Trybel, Florian; Criniti, Giacomo Physical Review B, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevB.102.165109	journal	October 2020
Nonstandard superconductivity or no superconductivity in hydrides under high pressure Hirsch, J. E.; Marsiglio, F. Physical Review B, Vol. 103, Issue 13 https://doi.org/10.1103/PhysRevB.103.134505	journal	April 2021
High-pressure hP3 yttrium allotrope with CaHg2 -type structure as a prototype of the hP3 rare-earth hydride series Aslandukova, Alena; Aslandukov, Andrey; Laniel, Dominique Physical Review B, Vol. 107, Issue 1 https://doi.org/10.1103/PhysRevB.107.014103	journal	January 2023
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Long-period stacking structures in yttrium trihydride at high pressure Machida, A.; Ohmura, A.; Watanuki, T. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.052101	journal	August 2007
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K. Physical Review Letters, Vol. 122, Issue 2 https://doi.org/10.1103/PhysRevLett.122.027001	journal	January 2019
Synthesis of Yttrium Superhydride Superconductor with a Transition Temperature up to 262 K by Catalytic Hydrogenation at High Pressures Snider, Elliot; Dasenbrock-Gammon, Nathan; McBride, Raymond Physical Review Letters, Vol. 126, Issue 11 https://doi.org/10.1103/PhysRevLett.126.117003	journal	March 2021
Novel High-Pressure Yttrium Carbide γ−Y4C5 Containing [ C2 ] and Nonlinear [ C3 ] Units with Unusually Large Formal Charges Aslandukova, Alena; Aslandukov, Andrey; Yuan, Liang Physical Review Letters, Vol. 127, Issue 13 https://doi.org/10.1103/PhysRevLett.127.135501	journal	September 2021
High-Temperature Superconducting Phase in Clathrate Calcium Hydride CaH6 up to 215 K at a Pressure of 172 GPa Ma, Liang; Wang, Kui; Xie, Yu Physical Review Letters, Vol. 128, Issue 16 https://doi.org/10.1103/PhysRevLett.128.167001	journal	April 2022
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Experimental clathrate superhydrides EuH6 and EuH9 at extreme pressure conditions Ma, Liang; Zhou, Mi; Wang, Yingying Physical Review Research, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevResearch.3.043107	journal	November 2021
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Combined method for ab initio structure solution from powder diffraction data Putz, H.; Schön, J. C.; Jansen, M. Journal of Applied Crystallography, Vol. 32, Issue 5 https://doi.org/10.1107/S0021889899006615	journal	October 1999
EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching Gonzalez-Platas, Javier; Alvaro, Matteo; Nestola, Fabrizio Journal of Applied Crystallography, Vol. 49, Issue 4 https://doi.org/10.1107/S1600576716008050	journal	June 2016
Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples Aslandukov, Andrey; Aslandukov, Matvii; Dubrovinskaia, Natalia Journal of Applied Crystallography, Vol. 55, Issue 5 https://doi.org/10.1107/S1600576722008081	journal	September 2022
Crystal structure refinement with SHELXL Sheldrick, George M. Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053229614024218	journal	January 2015
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015
Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity Kruglov, Ivan A.; Kvashnin, Alexander G.; Goncharov, Alexander F. Science Advances, Vol. 4, Issue 10 https://doi.org/10.1126/sciadv.aat9776	journal	October 2018
Superconducting praseodymium superhydrides Zhou, Di; Semenok, Dmitrii V.; Duan, Defang Science Advances, Vol. 6, Issue 9 https://doi.org/10.1126/sciadv.aax6849	journal	February 2020
Future Study of Dense Superconducting Hydrides at High Pressure Wang, Dong; Ding, Yang; Mao, Ho-Kwang Materials, Vol. 14, Issue 24 https://doi.org/10.3390/ma14247563	journal	December 2021

Similar Records

The structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH₃BH₃)(H₂)_x(x = 1.5) compound

Journal Article · 2017 · Journal of Materials Chemistry. A · OSTI ID:1361157

Lin, Yu; Welchman, Evan; Thonhauser, Timo; +1 more

Ab initio study of H and He migrations in β-phase Sc, Y, and Er hydrides

Journal Article · 2012 · Chinese Physics B · OSTI ID:1044477

Chen, Ru-Cheng; Yang, Li; Dai, Yunya; +5 more

Electronic properties of the yttriumdicarbide superconductors YC{sub 2}, Y{sub 1{minus}x}Th{sub x}C{sub 2}, Y{sub 1{minus}x}Ca{sub x}C{sub 2} (0{lt}x{le}0.3)

Journal Article · 1997 · Physical Review, B: Condensed Matter · OSTI ID:632641

Gulden, T; Henn, R W; Jepsen, O; +4 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Science & Technology - Other Topics

Title: Diverse high-pressure chemistry in Y-NH3BH3 and Y–paraffin oil systems

Citation Formats

References (58)

Similar Records

Related Subjects

Title: Diverse high-pressure chemistry in Y-NH₃BH₃ and Y–paraffin oil systems