Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

dc.contributor.author Gvozdetskyi, Volodymyr
dc.contributor.author Bhaskar, Gourab
dc.contributor.author Batuk, Maria
dc.contributor.author Zhao, Xin
dc.contributor.author Wang, Renhai
dc.contributor.author Carnahan, Scott
dc.contributor.author Hanrahan, Michael
dc.contributor.author Ribeiro, Raquel
dc.contributor.author Canfield, Paul
dc.contributor.author Rossini, Aaron
dc.contributor.author Wang, Cai-Zhuang
dc.contributor.author Ho, Kai-Ming
dc.contributor.author Hadermann, Joke
dc.contributor.author Zaikina, Julia
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Chemistry
dc.date 2020-02-18T14:23:43.000
dc.date.accessioned 2020-06-29T23:23:55Z
dc.date.available 2020-06-29T23:23:55Z
dc.date.embargo 2020-08-01
dc.date.issued 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/lib.dr.iastate.edu/ameslab_manuscripts/549/
dc.identifier.articleid 1552
dc.identifier.contextkey 16567458
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/549
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7481
dc.language.iso en
dc.relation.ispartofseries IS-J 10075
dc.source.uri https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=2139&context=chem_pubs
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
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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