Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs 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
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Chemistry 2020-02-18T14:23:43.000 2020-06-29T23:23:55Z 2020-06-29T23:23:55Z 2020-08-01 2019-10-28
dc.description.abstract <p>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.</p>
dc.identifier archive/
dc.identifier.articleid 1552
dc.identifier.contextkey 16567458
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/549
dc.language.iso en
dc.relation.ispartofseries IS-J 10075
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Physics
dc.subject.keywords 2D materials
dc.subject.keywords hydride
dc.subject.keywords Layered compounds
dc.subject.keywords lithium
dc.subject.keywords Transition metal
dc.title Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs
dc.type article
dc.type.genre article
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