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Synthesis, Characterization, Structural and Theoretical Analysis of a New Rare‐Earth Boride Carbide: Lu 3 BC 3
Author(s) -
Oeckler Oliver,
Jardin Christophe,
Mattausch Hansjürgen,
Simon Arndt,
Halet JeanFrançois,
Saillard JeanYves,
Bauer Josef
Publication year - 2001
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 - 10.1002/1521-3749(200106)627:6<1389::aid-zaac1389>3.0.co;2-g
Subject(s) - crystallography , octahedron , chemistry , metal , crystal structure , organic chemistry
Lu 3 BC 3 is prepared by arc‐melting of the elements. The silver colored compound crystallizes in the space group Cmcm ( Z = 4, a = 4.9788(3) Å, b = 5.0109(3) Å, c = 15.669(1) Å). The crystal structure contains discrete carbon atoms and CBC units in octahedra and bicapped cubes of metal atoms, respectively. The structural analysis is consistent with the group oxidation states (Lu 3+ ) 3 (C 4– )(CBC 5– ). Extended Hückel and LAPW calculations have been performed. Although a semiconducting behavior could be anticipated, the valence band and the conduction band are touching according to LAPW calculations in agreement with the observed metallic conductivity of the compound.