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- Title
V<sub>1+ x</sub>Nb<sub>1- x</sub>IrB<sub>2</sub> ( x ≈ 0.1), The First Quaternary Metal-Rich Boride Adopting The Mo<sub>2</sub>IrB<sub>2</sub>-Type Structure: Synthesis, Crystal and Electronic Structure and Bonding Analysis.
- Authors
Goerens, Christian; Fokwa, Boniface P. T.
- Abstract
Polycrystalline samples and single crystals of the new metal-rich boride V1+ xNb1- xIrB2 ( x ≈ 0.1), were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere and characterized by X-ray diffraction and EDX measurements. The crystal structure was refined on the basis of single crystal data. The new phase adopts the Mo2IrB2-type structure (space group Pnnm, no. 58) with the lattice parameters a = 7.301(7) Å, b = 9.388(9) Å and c = 3.206(5) Å. It is the first quaternary representative of Mo2IrB2-type structure. The structure contains zigzag B4-fragments with boron-boron distances of 1.83-1.85 Å. The electronic density of states and crystal orbital Hamilton population (for bonding analysis) were calculated, using the linear muffin-tin orbital atomic sphere approximation (LMTO-ASA) method. According to these calculations, this metal-rich compound should be metallic, as expected. Furthermore, very strong boron-boron interactions are observed in the zigzag B4-fragment and two significantly different Ir-B interactions are observed in the new phase and the prototype Mo2IrB2.
- Publication
Zeitschrift für Anorganische und Allgemeine Chemie, 2013, Vol 639, Issue 2, p319
- ISSN
0044-2313
- Publication type
Article
- DOI
10.1002/zaac.201200439