The crystal structure of a new superconductor UTe has been investigated using single-crystal neutron diffraction for the first time at the low temperature (LT) of 2.7 K, just above the superconducting transition temperature of ∼1.6 K, in order to clarify whether the orthorhombic structure of type Immm (No. 71), reported for the room-temperature (RT) structure persists down to the superconducting phase and can be considered as a parent symmetry for the development of spin-triplet superconductivity. In contrast to the previously reported phase transition at about 100 K [Stöwe (1996). J. Solid State Chem. 127, 202-210], our high-precision LT neutron diffraction data show that the body-centred RT symmetry is indeed maintained down to 2.7 K. No sign of a structural change from RT down to 2.7 K was observed. The most significant change depending on temperature was observed for the U ion position and the U-U distance along the c direction, implying its potential importance as a magnetic interaction path. No magnetic order could be deduced from the neutron diffraction data refinement at 2.7 K, consistent with bulk magnetometry. Assuming normal thermal evolution of the lattice parameters, moderately large linear thermal expansion coefficients of about α = 2.8 (7) × 10 K are estimated.
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http://dx.doi.org/10.1107/S2052520619016950 | DOI Listing |
Chem Sci
December 2024
College of Chemistry and Chemical Engineering, Chongqing University Chongqing 401331 China
Oxygen vacancies in Ruddlesden-Popper (RP) perovskites (PV) [AO][ABO] play a pivotal role in engineering functional properties and thus understanding the relationship between oxygen-vacancy distribution and physical properties can open up new strategies for fine manipulation of structure-driven functionalities. However, the structural origin of preferential distribution for oxygen vacancies in RP structures is not well understood, notably in the single-layer ( = 1) RP-structure. Herein, the = 1 RP phase SrNdZnO was rationally designed and structurally characterized by combining three-dimensional (3D) electron diffraction and neutron powder diffraction.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Université Grenoble Alpes, Grenoble INP, CEA, IRIG, PHELIQS, 38000 Grenoble, France.
The antiferromagnetic structure of Yb_{3}Ga_{5}O_{12} is identified by neutron diffraction experiments below the previously known transition at T_{λ}=54 mK. The magnetic propagation vector is found to be k=(1/2,1/2,0), an unusual wave vector in the garnet structure. The associated complex magnetic structure highlights the role of exchange interactions in a nearly isotropic system dominated by dipolar interactions and finds echoes with exotic structures theoretically proposed.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Materials Physics Center, CSIC-UPV/EHU, Paseo de Manuel Lardizabal, 5, 20018 Donostia - San Sebastian, Spain.
Hybrid perovskites exhibit complex structures and phase behavior under different thermodynamic conditions and chemical environments, the understanding of which continues to be pivotally important for tailoring their properties toward improved operational stability. To this end, we present for the first time a comprehensive neutron and synchrotron diffraction investigation over the pressure-temperature phase diagram of the paradigmatic hybrid organic-inorganic perovskite methylammonium lead iodide (MAPbI). This ambitious experimental campaign down to cryogenic temperatures and tens of kilobars was supported by extensive molecular dynamics simulations validated by the experimental data, to track the structural evolution of MAPbI under external physical stimuli at the atomic and molecular levels.
View Article and Find Full Text PDFIUCrJ
January 2025
Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, Poland.
Hirshfeld atom refinement (HAR) is generally the chosen method for obtaining accurate hydrogen atom parameters from X-ray diffraction data. Still, determination can prove challenging, especially in the case of atomic displacement parameters (ADPs). We demonstrate that such a situation can occur when the ADP values of the bonding partner of the hydrogen atom are not determined accurately.
View Article and Find Full Text PDFInorg Chem
December 2024
Department of Chemistry, University of Toronto, 80 Saint George Street, Toronto, Ontario M5S-3H6, Canada.
Here it is demonstrated that there is a linear relationship between the terminal 3d metal hydride stretching wavenumber ν and the metal hydride distance reported to date: ν ∼ (-1.05 + 3.35) × 10 cm.
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