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Title: 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. Because 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, SrPtBi2, is determined. Following the high-temperature synthesis and crystallographic analysis, the first ternary bismuthide in Sr–Pt–Bi, SrPtBi2 was prepared, and the stoichiometry was confirmed experimentally. SrPtBi2 crystallizes in the space group Pnma (S.G. 62, Pearson Symbol oP48), which matches well with theoretical prediction using an adaptive genetic algorithm. Using first-principles calculations, we demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi2 (CuSmP2) and LaAuBi2 (CuHfSi2) structure types. The bonding analysis indicates that the Pt–Bi interactions play a critical role in structural stability. The physical property measurements show the metallic properties at the low temperature, which agrees with the electronic structure assessment.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [2];  [3];  [2]; ORCiD logo [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Gdansk Univ. of Technology, Gdansk (Poland). Faculty of Applied Physics and Mathematics
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1433671
Report Number(s):
IS-J-9632
Journal ID: ISSN 1932-7447; TRN: US1802666
Grant/Contract Number:  
LEQSF(2017-20)-RD-A-08; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 9; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gui, Xin, Zhao, Xin, Sobczak, Zuzanna, Wang, Cai-Zhuang, Klimczuk, Tomasz, Ho, Kai-Ming, and Xie, Weiwei. Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.7b12801.
Gui, Xin, Zhao, Xin, Sobczak, Zuzanna, Wang, Cai-Zhuang, Klimczuk, Tomasz, Ho, Kai-Ming, & Xie, Weiwei. Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials. United States. doi:10.1021/acs.jpcc.7b12801.
Gui, Xin, Zhao, Xin, Sobczak, Zuzanna, Wang, Cai-Zhuang, Klimczuk, Tomasz, Ho, Kai-Ming, and Xie, Weiwei. Wed . "Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials". United States. doi:10.1021/acs.jpcc.7b12801. https://www.osti.gov/servlets/purl/1433671.
@article{osti_1433671,
title = {Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials},
author = {Gui, Xin and Zhao, Xin and Sobczak, Zuzanna and Wang, Cai-Zhuang and Klimczuk, Tomasz and Ho, Kai-Ming and Xie, Weiwei},
abstractNote = {A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because 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, SrPtBi2, is determined. Following the high-temperature synthesis and crystallographic analysis, the first ternary bismuthide in Sr–Pt–Bi, SrPtBi2 was prepared, and the stoichiometry was confirmed experimentally. SrPtBi2 crystallizes in the space group Pnma (S.G. 62, Pearson Symbol oP48), which matches well with theoretical prediction using an adaptive genetic algorithm. Using first-principles calculations, we demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi2 (CuSmP2) and LaAuBi2 (CuHfSi2) structure types. The bonding analysis indicates that the Pt–Bi interactions play a critical role in structural stability. The physical property measurements show the metallic properties at the low temperature, which agrees with the electronic structure assessment.},
doi = {10.1021/acs.jpcc.7b12801},
journal = {Journal of Physical Chemistry. C},
number = 9,
volume = 122,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: Convex hull of the formation energies in the Sr-Pt-Bi system. Black balls (and black triangles in the ternary phase diagram) represent stable compounds, while blue points indicate the metastable phases. The purple lines in the ternary phase diagram are projections of the convex hull construction into compositional space,more » which forms Gibbs triangles.« less

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