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Electronic Structure and Physical Properties of Hf 5 Sb 9 containing a Unique T Net of Sb Atoms
Author(s) -
Xu Jianxiao,
Kleinke Katja M.,
Kleinke Holger
Publication year - 2008
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.200800288
Subject(s) - antimonide , antimony , atom (system on chip) , net (polyhedron) , crystallography , materials science , electronic structure , chemistry , computational chemistry , metallurgy , geometry , mathematics , computer science , embedded system
Hf 5 Sb 9 was the first and thus far only example of an inorganic material that contains a pure T net, i.e. a planar layer of three‐bonded Sb atoms. It crystallizes in a super structure of the ZrSiS type, wherein the originally square layers are diluted and deformed to form said T net. Each Sb atom of this net, labeled Sb3, is connected to three symmetry equivalent Sb atoms at distances of about 3Å, reminiscent of molecular T examples such as BrF 3 . According to electronic structure calculations, these three Sb3–Sb3 interactions correspond to medium strong bonds. Hf 5 Sb 9 is a high‐temperature antimonide that decomposes slowly under formation of HfSb 2 at intermediate temperatures such as 750 °C, while it can be stored literally for years at room temperature. Like all other studied binary hafnium antimonides, Hf 5 Sb 9 is metallic with a small Seebeck coefficient.