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  Crystal Structures and Twinning of RuBr3

Prots, Y., Rößler, S., Rößler, U. K., Rosner, H., Akselrud, L., Schmidt, M., et al. (2023). Crystal Structures and Twinning of RuBr3. Zeitschrift für anorganische und allgemeine Chemie, 649(19): e202300140, pp. 1-8. doi:10.1002/zaac.202300140.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000D-A9AC-3 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-0461-0
Genre: Journal Article

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 Creators:
Prots, Yurii1, Author           
Rößler, Sahana2, Author           
Rößler, Ulrich K.3, Author
Rosner, Helge4, Author           
Akselrud, Lev5, Author           
Schmidt, Marcus6, Author           
Fitch, Andy3, Author
Schwarz, Ulrich7, Author           
Affiliations:
1Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863424              
2Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              
3External Organizations, ou_persistent22              
4Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863462              
5Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
6Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863415              
7Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863423              

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 Abstract: The concerted experimental and computational study reports on the polymorphic behavior of RuBr3. Highly-resolved X-ray powder diffraction measurements of the modification lt-RuBr3 give direct evidence for peak splitting substantiating an orthorhombic unit cell with additional weak intensities confirming a primitive lattice. The crystal structure of lt-RuBr3 is determined using the intensities of a “Drilling” individuum. For lt-RuBr3, findings of density functional theory calculations suggest that the deviation from hexagonal symmetry is mainly driven by electronic correlations. Reinvestigation of the recently reported high-pressure modification hp-RuBr3 essentially confirms the rhombohedral BiI3-type crystal structure (space group R (Formula presented.)). Simulations of the atomic arrangement of hp-RuBr3 indicate that spin-orbit coupling and corrections for the van-der-Waals dispersive forces are mandatory to reach a reasonable agreement with the experimentally determined crystal structure. © 2023 The Authors. Zeitschrift für anorganische und allgemeine Chemie published by Wiley-VCH GmbH.

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Language(s): eng - English
 Dates: 2023-08-142023-08-14
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1002/zaac.202300140
BibTex Citekey: Prots2023
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Title: Zeitschrift für anorganische und allgemeine Chemie
  Other : J. Inorg. Gen Chem.
  Other : Journal of Inorganic and General Chemistry
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Leipzig, Weinheim : Verlag Johann Ambrosius Barth / Wiley-VCH
Pages: - Volume / Issue: 649 (19) Sequence Number: e202300140 Start / End Page: 1 - 8 Identifier: Other: 1521-3749
ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895