Chemical Twinning of Salt and Metal in the Subnitridometalates Ba23 Na11 (MN4 )4 with M=V, Nb, Ta

The subnitridometalates Ba23 Na11 (MN4 )4 (M=V, Nb, Ta) crystallize in a new structure type, which shows ionic ortho-nitridometalate anions and motifs from simple (inter)metallic packings: Na-centered [Na8 ] cubes as cutouts of the bcc structure of elemental Na and Na-centered [Ba10 Na2 ] icosahedra...

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Published inAngewandte Chemie International Edition Vol. 55; no. 36; pp. 10868 - 10871
Main Authors Wörsching, Matthias, Tambornino, Frank, Datz, Stefan, Hoch, Constantin
Format Journal Article
LanguageEnglish
Published Germany 26.08.2016
Subjects
polar metals
subnitridometalates
band structure calculations
structure elucidation
Raman spectroscopy
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Summary:The subnitridometalates Ba23 Na11 (MN4 )4 (M=V, Nb, Ta) crystallize in a new structure type, which shows ionic ortho-nitridometalate anions and motifs from simple (inter)metallic packings: Na-centered [Na8 ] cubes as cutouts of the bcc structure of elemental Na and Na-centered [Ba10 Na2 ] icosahedra as found in Laves phases, for example. Single-crystal and powder X-ray diffraction studies in combination with quantum-chemical calculations of the electronic structure and Raman spectroscopy support the characterization of the subnitridometalates as "chemical twins". They consist of independent building units with locally prevalent ionic or metallic bonding in an overall metallic compound.
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ISSN:1521-3773
DOI:10.1002/anie.201605113