Temperature dependent crystal structure re‐determination and electronic properties of UI3

In this work, we have re‐investigated the structural and physical properties of UI3 by means of temperature dependent powder neutron diffraction, heat capacity and magnetic measurements. We confirm that UI3 crystallizes in the PuBr3 structure type, space group Cmcm. We did not observe any temperatur...

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Bibliographic Details
Published inZeitschrift für anorganische und allgemeine Chemie (1950) Vol. 647; no. 22; pp. 2015 - 2022
Main Authors Sachs, Malte, Deubner, Lars, Möbs, Martin, Hoelzel, Markus, Conrad, Matthias, Kraus, Florian
Format Journal Article
LanguageEnglish
Published Weinheim Wiley Subscription Services, Inc 25.11.2021
Subjects
Crystal structure
Density functional theory
Magnetic measurement
Mathematical analysis
Neutron diffraction
Phase transitions
Physical properties
Quantum chemistry
Temperature dependence
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Summary:In this work, we have re‐investigated the structural and physical properties of UI3 by means of temperature dependent powder neutron diffraction, heat capacity and magnetic measurements. We confirm that UI3 crystallizes in the PuBr3 structure type, space group Cmcm. We did not observe any temperature dependent structural phase transition in the temperature range from 10 to 300 K. We further report the first quantum chemical calculations of UI3 by density functional theory (DFT). The calculated structural and electronic properties demonstrate the pronounced two‐dimensional anisotropic effects present in UI3 due to its layered structure.
Bibliography:th
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Dedicated to Prof. Dr. Josef Breu on the Occasion of his 60
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.202100043