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Gamma-brasses in the Mn-Zn system: An experimental and computational study

TitleGamma-brasses in the Mn-Zn system: An experimental and computational study
Publication TypeJournal Article
Year of Publication2019
AuthorsEveland, S, Thiminaiah, S, Marshall, MG, Miller, G
JournalJournal of Solid State Chemistry
Date Published01
Type of ArticleArticle
ISBN Number0022-4596
Accession NumberWOS:000452936800042
Keywordschemistry, First, Gamma brasses, Hume-Rothery, Intermetallic compounds, phases, Powder X-ray diffraction, principles calculation methods, single crystal x-ray diffraction, Zn-rich gamma brasses

The synthesis and characterization of Ni2Zn11-type gamma-brasses with composition Mn2+xZn11-x (x = 0.06-0.60) are reported. The synthesis follows standard high temperature methods and characterization by single crystal X-ray diffraction (SCXRD) and powder X-ray Diffraction (PXRD) techniques as well as Energy Dispersive Spectroscopy (EDS). First principles electronic structure calculations showed preferential heteroatomic Mn-Zn bonding and repulsive effects of Zn-Zn 3d-3d orbital overlap that influence the metal atom distribution in the structure. Local bonding environments and the relationship of Mn2+xZn11-x to other gamma-brasses containing 3d metals such as PdCoZn11 and Ni2Zn11 are discussed.

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Alternate JournalJ. Solid State Chem.