Schmitt, Konny and Stueckl, Claudia and Ripplinger, Herbert and Albert, Barbara (2001) Crystal and electronic structure of BaB6 in comparison with CaB6 and molecular [B6H6](2-). SOLID STATE SCIENCES, 3 (3). pp. 321-327. ISSN 1293-2558
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ; hexaboride; crystal structure; band structure |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Feb 2022 16:56 |
| Last Modified: | 14 Feb 2022 16:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/41736 |
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