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Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi
Abstract
Abstract Reported is the accurate refinement of the structure of the ternary bismuthide BaLiBi, based on single‐crystal X‐ray diffraction data. This compound crystallizes with the ZrBeSi structure type with the space group P 6 3 / mmc (no. 194), a =4.9917(6) Å, c =9.079(2) Å, V =195.92(7) Å 3 with two formula units per unit cell. In addition to being a colored ternary variant of the AlB 2 type, the crystal structure of BaLiBi can be also viewed as a “stuffed” variant of the NiAs structure, where the Bi atoms form a hexagonal close packing, the Ba atoms occupy the octahedral voids in this packing, and the Li atoms are located between adjacent tetrahedral voids on their common triangular faces. In the absence of direct Bi–Bi interactions, the BaLiBi crystal structure rationalized according to the notation (Ba 2+ )(Li + )(Bi 3− ), suggesting an electron‐balanced composition, i. e., a Zintl phase. In line with this notation, scalar‐relativistic first‐principle calculations with the LMTO code reveal a semiconducting ground state, with a bandgap of about 0.6 eV. Fully relativistic electronic structure calculations predict a semimetallic ground state.
- Authors:
-
[1];
[2]
- Department of Chemistry and Biochemistry University of Delaware Newark Delaware 19716 United States, Faculty of Chemistry and Food Chemistry Technische Universität Dresden 01062 Dresden Germany
- Department of Chemistry and Biochemistry University of Delaware Newark Delaware 19716 United States
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 2007434
- Grant/Contract Number:
- #DE-SC0008885
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Zeitschrift fuer Anorganische und Allgemeine Chemie
- Additional Journal Information:
- Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie Journal Volume: 649 Journal Issue: 19; Journal ID: ISSN 0044-2313
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Ovchinnikov, Alexander, and Bobev, Svilen. Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi. Germany: N. p., 2023.
Web. doi:10.1002/zaac.202300128.
Ovchinnikov, Alexander, & Bobev, Svilen. Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi. Germany. https://doi.org/10.1002/zaac.202300128
Ovchinnikov, Alexander, and Bobev, Svilen. Mon .
"Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi". Germany. https://doi.org/10.1002/zaac.202300128.
@article{osti_2007434,
title = {Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi},
author = {Ovchinnikov, Alexander and Bobev, Svilen},
abstractNote = {Abstract Reported is the accurate refinement of the structure of the ternary bismuthide BaLiBi, based on single‐crystal X‐ray diffraction data. This compound crystallizes with the ZrBeSi structure type with the space group P 6 3 / mmc (no. 194), a =4.9917(6) Å, c =9.079(2) Å, V =195.92(7) Å 3 with two formula units per unit cell. In addition to being a colored ternary variant of the AlB 2 type, the crystal structure of BaLiBi can be also viewed as a “stuffed” variant of the NiAs structure, where the Bi atoms form a hexagonal close packing, the Ba atoms occupy the octahedral voids in this packing, and the Li atoms are located between adjacent tetrahedral voids on their common triangular faces. In the absence of direct Bi–Bi interactions, the BaLiBi crystal structure rationalized according to the notation (Ba 2+ )(Li + )(Bi 3− ), suggesting an electron‐balanced composition, i. e., a Zintl phase. In line with this notation, scalar‐relativistic first‐principle calculations with the LMTO code reveal a semiconducting ground state, with a bandgap of about 0.6 eV. Fully relativistic electronic structure calculations predict a semimetallic ground state.},
doi = {10.1002/zaac.202300128},
journal = {Zeitschrift fuer Anorganische und Allgemeine Chemie},
number = 19,
volume = 649,
place = {Germany},
year = {Mon Aug 21 00:00:00 EDT 2023},
month = {Mon Aug 21 00:00:00 EDT 2023}
}
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