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

Author:

Gvozdetskyi Volodymyr1ORCID,Wang Renhai23ORCID,Xia Weiyi4,Zhang Feng5,Lin Zijing3ORCID,Ho Kai‐Ming4ORCID,Miller Gordon1ORCID,Zaikina Julia V.1ORCID

Affiliation:

1. Department of Chemistry Iowa State University Ames Iowa 50011 United States of Amerika

2. School of Physics and Optoelectronic Engineering Guangdong University of Technology Guangzhou 510006 China

3. Department of Physics University of Science and Technology of China Hefei 230026 China

4. Department of Physics and Astronomy Iowa State University Ames Iowa 50011 United States of Amerika

5. Ames Laboratory U.S. Department of Energy Ames Iowa 50011 United States of Amerika

Abstract

AbstractHere, 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 Na11Zn2Bi5 (Na11Cd2Sb5 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, P4/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‐Na3Bi (BiF3 type, Fm m) was obtained as a product of Na11Zn2Bi5 decomposition above 611 K. HT‐Na3Bi cannot be stabilized at room temperature by quenching, and this type of structure was earlier observed in the high‐pressure polymorph HP‐Na3Bi above 0.5 GPa. The aforementioned approach of predictive synthesis can be extended to other multinary systems.

Funder

Division of Materials Research

U.S. Department of Energy

National Natural Science Foundation of China

Natural Science Foundation of Guangdong Province

Publisher

Wiley

Reference89 articles.

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