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Crystal Structure and Properties of MgCo 4 Ge 6
Author(s) -
Gieck Christine,
Schreyer Martin,
Fässler Thomas F.,
Raif Fabian,
Claus Peter
Publication year - 2006
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200600298
Subject(s) - chemistry , intermetallic , tetragonal crystal system , crystal structure , tantalum , ampoule , crystallography , ternary operation , density functional theory , chemical bond , germanium , electron counting , crystal chemistry , alloy , computational chemistry , electron , physics , organic chemistry , quantum mechanics , computer science , programming language , silicon
MgCo 4 Ge 6 is a novel compound in the ternary system Mg‐Co‐Ge. Single crystals for a structure analysis were obtained from mixtures of the elements at high temperatures in sealed tantalum ampoules. The tetragonal structure [ I $\bar {4}$ 2 m ; a = 6.1725(9) and c = 8.660(2) Å; YRu 4 Sn 6 structure type] was determined by X‐ray single crystal analysis and refined to R 1 = 0.027 for all data. The electronic structure is discussed by means of density of states and band‐structure analyses on the basis of density functional theory. Chemical bond analysis is performed using the electron localization function (ELF). The catalytic properties of the polar intermetallic alloy with respect to the selective hydrogenation of α,β‐unsaturated aldehydes are discussed and compared with those of the recently investigated MgCo 6 Ge 6 . (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)