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  Crystal Structure and Physical Properties of the Cage Compound Hf2B2-2δIr5+δ

Sichevych, O., Flipo, S., Ormeci, A., Bobnar, M., Akselrud, L., Prots, Y., et al. (2020). Crystal Structure and Physical Properties of the Cage Compound Hf2B2-2δIr5+δ. Inorganic Chemistry, 59(19), 14280-14289. doi:10.1021/acs.inorgchem.0c02073.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-8D4C-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-8D7D-F
Genre: Journal Article

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 Creators:
Sichevych, Olga1, Author              
Flipo, Sever1, Author              
Ormeci, Alim1, Author              
Bobnar, Matej1, Author              
Akselrud, Lev1, Author              
Prots, Yurii2, Author              
Burkhardt, Ulrich3, Author              
Gumeniuk, Roman4, Author              
Leithe-Jasper, Andreas5, Author              
Grin, Yuri6, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863424              
3Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863422              
4Roman Gumeniuk, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863421              
5Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              
6Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: Hf2B2-2 delta Ir5+delta crystallizes with a new type of structure: space group Pbam, a = 5.6300(3) angstrom, b = 11.2599(5) angstrom, and c = 3.8328(2) angstrom. Nearly 5% of the boron pairs are randomly replaced by single iridium atoms (Ir5+delta B2-2 delta). From an analysis of the chemical bonding, the crystal structure can be understood as a three-dimensional framework stabilized by covalent two-atom B-B and Ir-Ir as well as three-atom Ir-Ir-B and Ir-Ir-Ir interactions. The hafnium atoms center 14-atom cavities and transfer a significant amount of charge to the polyanionic boron-iridium framework. This refractory boride displays moderate hardness and is a Pauli paramagnet with metallic electrical resistivity, Seebeck coefficient, and thermal conductivity. The metallic character of this system is also confirmed by electronic structure calculations revealing 5.8 states eV(-1) fu(-1) at the Fermi level. Zr2B2-2 delta Ir5+delta is found to be isotypic with Hf2B2-2 delta Ir5+delta, and both form a continuous solid solution.

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Language(s): eng - English
 Dates: 2020-09-182020-09-18
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1021/acs.inorgchem.0c02073
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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 59 (19) Sequence Number: - Start / End Page: 14280 - 14289 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669