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The First Quaternary Phase of the NbRuB Structure Type: Experimental and Computational Investigations of TiFe1.3Os3.9B2.8.
- Source :
-
Zeitschrift für Anorganische und Allgemeine Chemie . 10/2/2023, Vol. 649 Issue 19, p1-6. 6p. - Publication Year :
- 2023
-
Abstract
- The novel composition – TiFe1.3Os3.9B2.8 – is the first quaternary phase of the NbRuB structure type. The layer‐like structure consists of boron (mixed with 8 % Fe) dumbbells in the same layer as osmium atoms, some sites with mixed occupancies. The second layer has isolated boron, osmium/titanium (51 % Os) and iron atoms. The presence of iron enables the study of magnetism as Fe‐chains are present, with intra‐ and interchain distances of 3.02 Å and 5.76 Å, respectively. Density functional theory (DFT) predicts magnetic ordering to be likely with the antiferromagnetic ground state only 13 meV more favorable than the ferromagnetic state. This discovery opens the possibilities of studying various quaternary compositions in the superconducting NbRuB structure type. [ABSTRACT FROM AUTHOR]
- Subjects :
- *OSMIUM
*DENSITY functional theory
*IRON
*DUMBBELLS
Subjects
Details
- Language :
- English
- ISSN :
- 00442313
- Volume :
- 649
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Zeitschrift für Anorganische und Allgemeine Chemie
- Publication Type :
- Academic Journal
- Accession number :
- 172756920
- Full Text :
- https://doi.org/10.1002/zaac.202300132