Crystal and Electronic Structure of Ternary Bismuthides Ba<i>TM</i><sub>1.8</sub>Bi<sub>2</sub> (<i>TM</i> = Au, Ag) with a New Variation of the BaAu<sub>2</sub>Sb<sub>2</sub> Structure Type
Andrey I. Shilov,
Evgeny O. Rakhmanov,
Konstantin A. Lyssenko,
Alexey N. Kuznetsov,
Igor V. Morozov,
Andrei V. Shevelkov
Affiliations
Andrey I. Shilov
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Evgeny O. Rakhmanov
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Konstantin A. Lyssenko
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Alexey N. Kuznetsov
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Igor V. Morozov
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Andrei V. Shevelkov
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Recently discovered bismuthides with the BaAu2Sb2 structure type demonstrate interesting properties and electronic structures. Here, we report successful crystal growth, crystal structure, band structure calculations, and DOS for BaAg1.8Bi2 and BaAu1.8Bi2. Grown crystals were characterized by a combination of single crystal X-ray diffraction and EDX spectroscopy. Both compounds crystallized in a new variation of BaAu2Sb2 structure type and demonstrated metallic properties according to our DFT calculations.
