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Electronic stabilization by occupational disorder in the ternary bismuthide Li3-x-yInxBi (x similar or equal to 0.14, y similar or equal to 0.29)
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). University of Delaware, USA.
Number of Authors: 22020 (English)In: Acta crystallographica. Section C, Structural chemistry, ISSN 2053-2296, Vol. 76, p. 585-590Article in journal (Refereed) Published
Abstract [en]

A ternary derivative of Li3Bi with the composition Li3-x-yInxBi (x similar or equal to 0.14, y similar or equal to 0.29) was produced by a mixed In+Bi flux approach. The crystal structure adopts the space group Fd (3) over barm (No. 227), with a = 13.337 (4) angstrom, and can be viewed as a 2 x 2 x 2 superstructure of the parent Li3Bi phase, resulting from a partial ordering of Li and In in the tetrahedral voids of the Bi fcc packing. In addition to the Li/In substitutional disorder, partial occupation of some Li sites is observed. The Li deficiency develops to reduce the total electron count in the system, counteracting thereby the electron doping introduced by the In substitution. First-principles calculations confirm the electronic rationale of the observed disorder.

Place, publisher, year, edition, pages
2020. Vol. 76, p. 585-590
Keywords [en]
bismuthide, crystal structure, electronic structure, Zintl phase
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-182851DOI: 10.1107/S2053229620006439ISI: 000538599300008PubMedID: 32499456OAI: oai:DiVA.org:su-182851DiVA, id: diva2:1461199
Available from: 2020-08-26 Created: 2020-08-26 Last updated: 2022-02-25Bibliographically approved

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Ovchinnikov, Alexander

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