Ternary Bismuthide SrPtBi₂: Computation and Experiment in Synergism to Explore Solid-State Materials

Abstract

A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr-Pt-Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr-Pt-Bi system and crystal structure predictions, the thermodynamic stability of hypothetical stoichiometry, SrPtBi 2 , is determined. Followed by the high temperature synthesis and crystallographic analysis, the first ternary bismuthide in Sr-Pt-Bi, SrPtBi 2 was prepared and the stoichiometry was confirmed experimentally. SrPtBi 2 crystallizes in the space group Pnma (S.G. 62, Pearson Symbol oP48), which matches well with theoretical prediction using an adaptive genetic algorithm (AGA). Using first-principles calculations, we demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi 2 (CuSmP 2 ) and LaAuBi 2 (CuHfSi 2 ) structure types. The bonding analysis indicates the Pt-Bi interactions play a critical role in structural stability. The physical properties measurements show the metallic properties with low electron-phonon interactions at the low temperature, which agrees with the electronic structure assessment.

Flux Growth, Crystal Structures, and Electronic Properties of the Ternary Intermetallic Compounds Ca3Pd4Bi8 and Ca3Pt4Bi8

“…The chains propagate along the c direction and form two interpenetrating motifs: a distorted trigonal rod packing of the chains based on the Pt1 species and a distorted honeycomb rod packing of the chains based on the Pt2 species (Figure ). The Pt–Bi distances in both types of chains span from 2.788 to 3.049 Å, in accordance with bonding Pt–Bi distances in other reported compounds. ,− …”

“…The Pt–Bi distances in both types of chains span from 2.788 to 3.049 Å, in accordance with bonding Pt–Bi distances in other reported compounds. 27 , 32 − 35 …”

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

“…For structure searches, the AGA has successfully predicted the ground state structures of many ternary systems. − It adaptively integrates the high efficiency for the speed of classical potential searches and the high precision of first-principles calculations, enabling the prediction on the crystal structures of multielement complex systems. Consequently, we used the AGA method to search for possible stable components and ground-state crystal structures of the Li–Co–B system.…”