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Crystal Structure and Physical Properties of the Cage Compound Hf2B2-2?Ir5+?.

ABSTRACT: Hf2B2-2?Ir5+? crystallizes with a new type of structure: space group Pbam, a = 5.6300(3) Å, b = 11.2599(5) Å, and c = 3.8328(2) Å. Nearly 5% of the boron pairs are randomly replaced by single iridium atoms (Ir5+?B2-2?). 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?Ir5+? is found to be isotypic with Hf2B2-2?Ir5+?, and both form a continuous solid solution.

SUBMITTER: Sichevych O 

PROVIDER: S-EPMC7586331 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Crystal Structure and Physical Properties of the Cage Compound Hf<sub>2</sub>B<sub>2-2δ</sub>Ir<sub>5+δ</sub>.

Sichevych Olga O   Flipo Sever S   Ormeci Alim A   Bobnar Matej M   Akselrud Lev L   Prots Yurii Y   Burkhardt Ulrich U   Gumeniuk Roman R   Leithe-Jasper Andreas A   Grin Yuri Y  

Inorganic chemistry 20200918 19

Hf<sub>2</sub>B<sub>2-2δ</sub>Ir<sub>5+δ</sub> crystallizes with a new type of structure: space group <i>Pbam</i>, <i>a</i> = 5.6300(3) Å, <i>b</i> = 11.2599(5) Å, and <i>c</i> = 3.8328(2) Å. Nearly 5% of the boron pairs are randomly replaced by single iridium atoms (Ir<sub>5+δ</sub>B<sub>2-2δ</sub>). 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  ...[more]

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