Abstract A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti 1+ x Rh 2− x + y Ir 3− y B 3 structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti 1+ x Rh 2− x + y Ir 3− y B 3 -type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B 4 units than to isolated boron atoms.
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HT-NbOsB: Experimental and Theoretical Investigations of a Boride Structure Type Containing Boron Chains and Isolated Boron Atoms: HT-NbOsB: Experimental and Theoretical Investigations of a Boride Structure Type Containing Boron Chains and Isolated Boron Atoms
- Award ID(s):
- 1654780
- NSF-PAR ID:
- 10060856
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- European Journal of Inorganic Chemistry
- Volume:
- 2018
- Issue:
- 28
- ISSN:
- 1434-1948
- Page Range / eLocation ID:
- 3297 to 3303
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
