Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Date
2019-10-28
Authors
Gvozdetskyi, Volodymyr
Bhaskar, Gourab
Batuk, Maria
Zhao, Xin
Wang, Renhai
Carnahan, Scott
Hanrahan, Michael
Ribeiro, Raquel
Canfield, Paul
Rossini, Aaron
Wang, Cai-Zhuang
Ho, Kai-Ming
Hadermann, Joke
Zaikina, Julia
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Ames Laboratory
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Physics and Astronomy
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Chemistry
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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 via a hydride route with LiH precursor as a lithium source. Being 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 centered by B‐B pairs. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction data, solid‐state 7Li and 11B NMR, scanning transmission electron microscopy, quantum chemistry 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 to further study their exfoliation, paving a way toward two‐dimensional transition metal borides, MBenes.

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2D materials, hydride, Layered compounds, lithium, Transition metal
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