Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)

dc.contributor.author Yox, Philip
dc.contributor.author Lee, Shannon
dc.contributor.author Wang, Lin-lin
dc.contributor.author Jing, Dapeng
dc.contributor.author Kovnir, Kirill
dc.contributor.department Ames National Laboratory
dc.contributor.department Department of Chemistry
dc.date 2021-04-20T23:34:57.000
dc.date.accessioned 2021-04-29T23:40:22Z
dc.date.available 2021-04-29T23:40:22Z
dc.date.embargo 2022-04-01
dc.date.issued 2021-04-01
dc.description.abstract <p>Two novel layered compounds BaCuSi2Pn3 (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both compounds are composed of unique Cu–Si–Pn layers featuring CuPn3 and Si2Pn6 structural motifs found in other archetypal pnictide materials. The stacking of the isostructural Cu–Si–Pn layers is different for phosphide and arsenide compounds. Synthesis from elements aided by <em>in situ</em> synchrotron powder X-ray diffraction resulted in the obtainment of bulk powders with a minimized amount of admixtures. Experimentally measured physical properties of BaCuSi2As3 unexpectedly showed metal-like behavior at temperatures above 15 K, despite the fact that density functional theory calculations predict a small band gap of 0.4 eV. BaCuSi2As3 exhibits ultralow thermal conductivity, which can be explained by the combination of a layered crystal structure with alternating covalent and ionic bonding, which feature rattling of Cu atoms similar to that in tetrahedrites.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/885/
dc.identifier.articleid 1890
dc.identifier.contextkey 22578341
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/885
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/104527
dc.language.iso en
dc.relation.ispartofseries IS-J 10461
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/885/IS_J_10461.pdf|||Sat Jan 15 02:17:52 UTC 2022
dc.source.uri 10.1021/acs.inorgchem.0c03636
dc.subject.disciplines Inorganic Chemistry
dc.subject.disciplines Materials Chemistry
dc.title Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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