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

MPS-Authors
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Sichevych,  Olga
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Flipo,  Sever
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Bobnar,  Matej
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Akselrud,  Lev
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Yurii
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Burkhardt,  Ulrich
Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Gumeniuk,  Roman
Roman Gumeniuk, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Leithe-Jasper,  Andreas
Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0007-8D4C-6
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.