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Preparation, Crystal Structure and Physical Properties of the Superconducting Cage Compound Ba 3 Ge 16 Ir 4
Author(s) -
Duong Nguyen Hong,
Prots Yurii,
Schnelle Walter,
Böhme Bodo,
Baitinger Michael,
Paschen Silke,
Grin Yuri
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300599
Subject(s) - crystal structure , crystallography , germanium , superconductivity , materials science , density functional theory , paramagnetism , space group , single crystal , crystal (programming language) , type (biology) , x ray crystallography , chemistry , diffraction , condensed matter physics , physics , computational chemistry , silicon , programming language , computer science , optics , ecology , metallurgy , biology
The cage compound Ba 3 Ge 16 Ir 4 crystallizes with the Ba 3 Ge 16 Rh 4 type of crystal structure, which represents a hierarchical derivative of the BaAl 4 type. The crystal structure [Pearson symbol tI 46, space group I 4/ mmm ; a = 6.5312(2) Å, c = 22.2845(6) Å] was refined from single‐crystal X‐ray diffraction data. The phase was obtained after 10 d at 910 °C with small impurities of clathrate‐I, BaGe 7 Ir 2 and α‐Ge remaining at the grain boundaries. Ba 3 Ge 16 Ir 4 is a Pauli‐paramagnetic metal, which becomes superconducting below T c = 5.1 K. Electronic structure and analysis of the chemical bonding were performed based on density functional theory calculations. The physical properties are discussed in comparison to the isotypic phase Ba 3 Ge 16 Rh 4 .