How to Look for Compounds: Predictive Screening and in situ Studies in Na-Zn-Bi System.

ABSTRACT: Here, the combination of theoretical computations followed by rapid experimental screening and in situ diffraction studies is demonstrated as a powerful strategy for novel compounds discovery. When applied for the previously "empty" Na-Zn-Bi system, such an approach led to four novel phases. The compositional space of this system was rapidly screened via the hydride route method and the theoretically predicted NaZnBi (PbClF type, P4/nmm) and Na₁₁ Zn₂ Bi₅ (Na₁₁ Cd₂ Sb₅ type, P 1‾ ) phases were successfully synthesized, while other computationally generated compounds on the list were rejected. In addition, single crystal X-ray diffraction studies of NaZnBi indicate minor deviations from the stoichiometric 1 : 1 : 1 molar ratio

SUBMITTER: Gvozdetskyi V 

PROVIDER: S-EPMC9293119 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature