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)
