Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

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.

doi:10.1002/ange.201907499

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Journal Article · Thu Sep 26 00:00:00 EDT 2019 · Angewandte Chemie

DOI:https://doi.org/10.1002/ange.201907499· OSTI ID:1566908

^[1]; Bhaskar, Gourab ^[1]; ^[2]; Zhao, Xin ^[3]; Wang, Renhai ^[4]; Carnahan, Scott L. ^[5]; Hanrahan, Michael P. ^[5]; Ribeiro, Raquel A. ^[6]; Canfield, Paul C. ^[7]; Rossini, Aaron J. ^[5]; Wang, Cai‐Zhuang ^[3]; Ho, Kai‐Ming ^[8]; Hadermann, Joke ^[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

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.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

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

OSTI ID:: 1566908

Journal Information:: Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 44 Vol. 131; ISSN 0044-8249

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

Country of Publication:: Germany

Language:: English

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