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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)
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK). University of Delaware, USA.
Rekke forfattare: 22020 (engelsk)Inngår i: Acta crystallographica. Section C, Structural chemistry, ISSN 2053-2296, Vol. 76, s. 585-590Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2020. Vol. 76, s. 585-590
Emneord [en]
bismuthide, crystal structure, electronic structure, Zintl phase
HSV kategori
Identifikatorer
URN: urn:nbn:se:su:diva-182851DOI: 10.1107/S2053229620006439ISI: 000538599300008PubMedID: 32499456OAI: oai:DiVA.org:su-182851DiVA, id: diva2:1461199
Tilgjengelig fra: 2020-08-26 Laget: 2020-08-26 Sist oppdatert: 2022-02-25bibliografisk kontrollert

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