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

Gvozdetskyi, Volodymyr; Wang, Renhai; Xia, Weiyi; Zhang, Feng; Lin, Zijing; Ho, Kai‐Ming; Miller, Gordon; Zaikina, Julia V.

doi:10.1002/chem.202101948

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

Journal Article · 11 October 2021 · Chemistry - A European Journal

DOI: https://doi.org/10.1002/chem.202101948 · OSTI ID:1826227

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Department of Chemistry Iowa State University Ames Iowa 50011 United States of Amerika
School of Physics and Optoelectronic Engineering Guangdong University of Technology Guangzhou 510006 China, Department of Physics University of Science and Technology of China Hefei 230026 China
Department of Physics and Astronomy Iowa State University Ames Iowa 50011 United States of Amerika
Ames Laboratory U.S. Department of Energy Ames Iowa 50011 United States of Amerika
Department of Physics University of Science and Technology of China Hefei 230026 China

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, P 4/ nmm ) and Na ₁₁ Zn ₂ Bi ₅ (Na ₁₁ Cd ₂ Sb ₅ type, P ) 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. As a result, two isostructural (PbClF type, P 4/ nmm ) Zn‐deficient phases with similar compositions, but distinctly different unit cell parameters were discovered. The vacancies on Zn sites and unit cell expansion were rationalized from bonding analysis using electronic structure calculations on stoichiometric “NaZnBi”. In‐situ synchrotron powder X‐ray diffraction studies shed light on complex equilibria in the Na−Zn−Bi system at elevated temperatures. In particular, the high‐temperature polymorph HT ‐Na ₃ Bi (BiF ₃ type, Fm m ) was obtained as a product of Na ₁₁ Zn ₂ Bi ₅ decomposition above 611 K. HT ‐Na ₃ Bi cannot be stabilized at room temperature by quenching, and this type of structure was earlier observed in the high‐pressure polymorph HP ‐Na ₃ Bi above 0.5 GPa. The aforementioned approach of predictive synthesis can be extended to other multinary systems.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357; AC02-07CH11358

OSTI ID:: 1826227

Report Number(s):: IS--J-10,579

Journal Information:: Chemistry - A European Journal, Journal Name: Chemistry - A European Journal Journal Issue: 64 Vol. 27; ISSN 0947-6539

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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