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Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs
Author(s) -
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 CaiZhuang,
Ho KaiMing,
Hadermann Joke,
Zaikina Julia V.
Publication year - 2019
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201907499
Subject(s) - crystallography , materials science , lithium (medication) , exfoliation joint , crystal structure , transition metal , ternary operation , synchrotron , graphene , nanotechnology , chemistry , catalysis , medicine , physics , endocrinology , computer science , nuclear physics , programming language , biochemistry
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.