Synthesis, Crystal Structure, and Compressibilities of Mn3−xIr5B2+x (0≤x≤0.5) and Mn2IrB2. Issue 55 (20th September 2018)

• Record Type: Journal Article
• Authors: Petermüller, Benedikt; Neun, Christopher; Stekiel, Michal; Zimmer, Dominik; Tribus, Martina; Wurst, Klaus; Winkler, Björn; Huppertz, Hubert
• Is Part Of: Chemistry. Volume 24:Issue 55(2018)
• Page Start: 14679
• Page End: 14685
• Publication Date: 2018-09-20
• Subjects: borides -- compressibility -- crystal structures -- density functional calculations -- EDX measurements -- high-temperature synthesis; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201803235
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: The new ternary transition metal borides Mn3‐ x Ir5 B2+ x (0≤ x ≤0.5) and Mn2 IrB2 were synthesized from the elements under high temperature and high‐pressure/high‐temperature conditions. Both phases can be synthesized as powder samples in a radio‐frequency furnace in argon atmosphere. High‐pressure/high‐temperature conditions were used to grow single‐crystals. The phases represent the first ternary compounds within the system Mn–Ir–B. Mn3− x Ir5 B2+ x (0≤ x ≤0.5) crystallizes in the Ti3 Co5 B2 structure type ( P 4/ mbm ; no. 127) with parameters a =9.332(1), c =2.896(2) Å, and Z =2. Mn2 IrB2 crystallizes in the β‐Cr2 IrB2 crystal structure type ( Cmcm ; no. 63) with parameters a =3.135(3), b =9.859(5), c =13.220(3) Å, and Z =8. The compositions of both compounds were confirmed by EDX measurements and the compressibility was determined experimentally for Mn3− x Ir5 B2+ x and by DFT calculations for Mn2 IrB2 . Abstract : Too good to B true : Single crystals of Mn2 IrB2 and Mn3− x Ir5 B2+ x (0≤ x ≤0.5), the first two representatives within the system Mn–Ir–B, were obtained by high‐pressure/high‐temperature experiments. The crystal structures were characterized by X‐ray diffraction and EDX measurements were used to determine the phase width. Furthermore, the compressibility of Mn3− x Ir5 B2+ x (0≤ x ≤0.5) was determined experimentally and for Mn2 IrB2 by density functional theory (DFT) calculations.