Title

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Publication Date

10-28-2019

Department

Ames Laboratory; Chemistry; Physics and Astronomy

Campus Units

Chemistry, Physics and Astronomy, Ames Laboratory

OSTI ID+

1566904

Report Number

IS-J 10075

DOI

10.1002/anie.201907499

Journal Title

Angewandte Chemie International Edition

Volume Number

58

Issue Number

44

First Page

15855

Last Page

15862

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.

DOE Contract Number(s)

AC02-07CH11358; AC02-06CH11357

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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