Abstract
Barium hexaboride BaB6 has been obtained in the form of single crystals. Its crystal structure was refined in space group Pm (3) over barm (no. 271, a = 426.15 (7) pm). The electronic situation of BaB6 is discussed on the basis of different band structure calculations performed within the density functional theory (LMTO, plane wave). The comparison with CaB6 and the molecular anion [B6H6](2-) ...
Abstract
Barium hexaboride BaB6 has been obtained in the form of single crystals. Its crystal structure was refined in space group Pm (3) over barm (no. 271, a = 426.15 (7) pm). The electronic situation of BaB6 is discussed on the basis of different band structure calculations performed within the density functional theory (LMTO, plane wave). The comparison with CaB6 and the molecular anion [B6H6](2-) shows a similar band ordering. The different orbital contributions are strongly mixed and the inter-octahedral bonds are lower in energy than some of the intra-octahedral framework interactions. (C) 2001 Editions scientifiques et medicales Elsevier SAS. All rights reserved.
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