Stable compositions and structures in the Na–Bi system

Literature Information

Publication Date 2015-01-28
DOI 10.1039/C4CP05115G
Impact Factor 3.676
Authors

Xiyue Cheng, Ronghan Li, Dianzhong Li, Yiyi Li, Xing-Qiu Chen


View Original

Abstract

At P = 1 atm, the only stable compounds in the Na–Bi binary system are Na3Bi and NaBi, which have recently been discovered to exhibit intriguing electronic behaviour as a 3D topological Dirac semimetal and a topological metal, respectively. By means of first-principles calculations coupled with evolutionary structural searches, we have systematically investigated the phase stabilities, the crystal structures and the corresponding electronic properties of the binary Na–Bi system. At ambient pressure, our calculations have reproduced well the experimentally observed compositions and structures of Na3Bi and NaBi. At high pressures, we have found that Na3Bi is transformed from the ground-state hexagonal hP24 phase to a cubic cF16 phase above 0.8 GPa, confirming previous experiments, and then to a conventional band-insulating oC16 phase above 118 GPa. The cubic cF16 phase would exhibit novel topological band ordering similar to that in HgTe. The topological metal NaBi has also been found to undergo a structural phase transition from the ambient tetragonal tP2 to a cubic cP2 structure above 36 GPa. Four compounds never before reported, Na6Bi, Na4Bi, Na2Bi and NaBi2, with new compositions, have been predicted to be experimentally synthesizable over a wide range of pressures starting at 142.5 GPa, 105 GPa, 38 GPa and 171 GPa, respectively. Moreover, a common charge transfer from Na to Bi has been observed for all compounds, but substantial interstitial charge localization in Na atomic cages has been noticed only in two compounds, Na6Bi and Na4Bi, and may be associated with close-packed Na environments.

Related Literature

The distribution of reactive Ni2+ in 2D Mg2−xNixAl-LDH nanohybrid materials determined by solid state 27Al MAS NMR spectroscopy

Nicholai Daugaard Jensen, Claude Forano, Suraj Shiv Charan Pushparaj, Belayneh Bekele, Ulla Gro Nielsen

2018-09-10 Paper

DOI: 10.1039/C8CP05243C

Dark matters: black-PDMS nanocomposite for opaque microfluidic systems

Ana V. Silva, Luis F. Santos

2019-01-09 Paper

DOI: 10.1039/C8CP06828C

Inside back cover

Cover

DOI: 10.1039/C8CP91939A

A revisit of the interaction of gaseous ozone with aqueous iodide. Estimating the contributions of the surface and bulk reactions

Carolina G. Moreno, Oscar Gálvez, Vicente López-Arza Moreno, Eva María Espildora-García, María Teresa Baeza-Romero

2018-10-17 Paper

DOI: 10.1039/C8CP04394A

Tuning core–shell interactions in tungsten carbide–Pt nanoparticles for the hydrogen evolution reaction

Akash Jain, Ashwin Ramasubramaniam

2018-08-30 Paper

DOI: 10.1039/C8CP04113J

Back cover

Cover

DOI: 10.1039/C9CP90046B

You might also like

Compound Q&A

How should waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) be handled?

Waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) ...

265652-39-94-Bromo-3-methyl-2-t...
Compound Q&A

What industries use (2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) (CAS: 136779-26-5)?

(2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) is primarily u...

136779-26-5(2S,5S,2'S,5'S)-1,1'...
Compound Q&A

What industries use Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8)?

Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8) is used in the pharm...

1214910-61-8Ethyl 2-(2-bromo-5-f...
Compound Q&A

How is 4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) typically synthesized?

4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) can be synthesized through seve...

4792-30-74-Methyl-2-benzofura...
Compound Q&A

What industries use 4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3)?

4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3) is used in the pharmaceu...

936498-04-34,6-Dichloroquinolin...
Compound Q&A

What are the main uses of Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) (CAS: 385815-83-8)?

Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) is primarily used in or...

385815-83-8Chloro[tris(para-tri...
Compound Q&A

Is 2-Bromo-5-nitrofuran (CAS: 823-73-4) safe?

2-Bromo-5-nitrofuran (CAS: 823-73-4) is generally considered safe when handled w...

823-73-42-Bromo-5-nitrofuran
Compound Q&A

How should 5-Bromo-2,3,4-trifluorobenzoic acid (CAS: 212631-85-1) be stored?

5-Bromo-2,3,4-trifluorobenzoic acid should be stored in a cool, dry place away f...

212631-85-15-Bromo-2,3,4-triflu...
Compound Q&A

What are the main uses of Zinc bis(aminoacetate) (CAS: 7214-08-6)?

Zinc bis(aminoacetate) (CAS: 7214-08-6) is primarily used in the pharmaceutical ...

7214-08-6Zinc bis(aminoacetat...
Compound Q&A

How should Adamantan-1-ylmethanol (CAS: 770-71-8) be stored?

Adamantan-1-ylmethanol should be stored in a cool, dry, and well-ventilated plac...

770-71-8Adamantan-1-ylmethan...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.