Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs
Abstract
Abstract Two novel lithium nickel boride polymorphs, RT ‐LiNiB and HT ‐LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition‐metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B–B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction, solid‐state 7 Li and 11 B NMR spectroscopy, scanning transmission electron microscopy, quantum‐chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two‐dimensional transition‐metal borides, MBenes.
- Authors:
-
[1];
[2];
[1]
- Department of Chemistry Iowa State University Ames IA 50011 USA
- EMAT Department of Physics University of Antwerp Antwerp 2020 Belgium
- Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA
- Department of Physics University of Science and Technology of China Hefei 230026 China
- Department of Chemistry Iowa State University Ames IA 50011 USA, Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA
- Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, CCNH Universidade Federal do ABC (UFABC) Santo André SP 09210-580 Brazil
- Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, Department of Physics and Astronomy Iowa State University Ames IA 50011 USA
- Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, Department of Physics University of Science and Technology of China Hefei 230026 China, Department of Physics and Astronomy Iowa State University Ames IA 50011 USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1566908
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie
- Additional Journal Information:
- Journal Name: Angewandte Chemie Journal Volume: 131 Journal Issue: 44; Journal ID: ISSN 0044-8249
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Gvozdetskyi, Volodymyr, Bhaskar, Gourab, Batuk, Maria, Zhao, Xin, Wang, Renhai, Carnahan, Scott L., Hanrahan, Michael P., Ribeiro, Raquel A., Canfield, Paul C., Rossini, Aaron J., Wang, Cai‐Zhuang, Ho, Kai‐Ming, Hadermann, Joke, and Zaikina, Julia V. Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs. Germany: N. p., 2019.
Web. doi:10.1002/ange.201907499.
Gvozdetskyi, Volodymyr, Bhaskar, Gourab, Batuk, Maria, Zhao, Xin, Wang, Renhai, Carnahan, Scott L., Hanrahan, Michael P., Ribeiro, Raquel A., Canfield, Paul C., Rossini, Aaron J., Wang, Cai‐Zhuang, Ho, Kai‐Ming, Hadermann, Joke, & Zaikina, Julia V. Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs. Germany. https://doi.org/10.1002/ange.201907499
Gvozdetskyi, Volodymyr, Bhaskar, Gourab, Batuk, Maria, Zhao, Xin, Wang, Renhai, Carnahan, Scott L., Hanrahan, Michael P., Ribeiro, Raquel A., Canfield, Paul C., Rossini, Aaron J., Wang, Cai‐Zhuang, Ho, Kai‐Ming, Hadermann, Joke, and Zaikina, Julia V. Thu .
"Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs". Germany. https://doi.org/10.1002/ange.201907499.
@article{osti_1566908,
title = {Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs},
author = {Gvozdetskyi, Volodymyr and Bhaskar, Gourab and Batuk, Maria and Zhao, Xin and Wang, Renhai and Carnahan, Scott L. and Hanrahan, Michael P. and Ribeiro, Raquel A. and Canfield, Paul C. and Rossini, Aaron J. and Wang, Cai‐Zhuang and Ho, Kai‐Ming and Hadermann, Joke and Zaikina, Julia V.},
abstractNote = {Abstract Two novel lithium nickel boride polymorphs, RT ‐LiNiB and HT ‐LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition‐metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B–B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction, solid‐state 7 Li and 11 B NMR spectroscopy, scanning transmission electron microscopy, quantum‐chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two‐dimensional transition‐metal borides, MBenes.},
doi = {10.1002/ange.201907499},
journal = {Angewandte Chemie},
number = 44,
volume = 131,
place = {Germany},
year = {Thu Sep 26 00:00:00 EDT 2019},
month = {Thu Sep 26 00:00:00 EDT 2019}
}
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