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  • Experimental and computational investigations of TiIrB: a new ternary boride with Ti 1+x Rh 2−x+y Ir 3−y B 3 -type structure
Title: Experimental and computational investigations of TiIrB: a new ternary boride with Ti 1+x Rh 2−x+y Ir 3−y B 3 -type structure
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.  more » « less
Award ID(s):
1654780
PAR ID:
10309830
Author(s) / Creator(s):
; ;
Date Published:
Journal Name:
Zeitschrift für Naturforschung B
Volume:
76
Issue:
10-12
ISSN:
0932-0776
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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