On the effect of Ga and In substitutions in the Ca 11 Bi 10 and Yb 11 Bi 10 bismuthides crystallizing in the tetragonal Ho 11 Ge 10 structure type

Ovchinnikov, Alexander; Bobev, Svilen

doi:10.1107/s2053229618001596

Title: On the effect of Ga and In substitutions in the Ca ₁₁ Bi ₁₀ and Yb ₁₁ Bi ₁₀ bismuthides crystallizing in the tetragonal Ho ₁₁ Ge ₁₀ structure type

Journal Article · Tue Feb 06 00:00:00 EST 2018 · Acta Crystallographica. Section C, Structural Chemistry (Online)

DOI:https://doi.org/10.1107/s2053229618001596· OSTI ID:1541443

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The Ga- and In-substituted bismuthides Ca₁₁Ga_xBi_10–x, Ca₁₁In_xBi_10–x, Yb₁₁Ga_xBi_10–x, and Yb₁₁In_xBi_10–x(x< 2) can be readily synthesized employing molten Ga or In metals as fluxes. They crystallize in the tetragonal space groupI4/mmmand adopt the Ho₁₁Ge₁₀structure type (Pearson codetI84; Wyckoff sequencen2m j h2e2d). The structural response to the substitution of Bi with smaller and electron-poorer In or Ga has been studied by single-crystal X-ray diffraction methods for the case of Ca₁₁In_xBi_10–x[x= 1.73 (2); octabismuth undecacalcium diindium]. The refinements show that the In atoms substitute Bi only at the 8hsite. The refined interatomic distances show an unconventional – for this structure type – bond-length distribution within the anionic sublattice. The latter can be viewed as consisting of isolated Bi^3-anions and [In₄Bi₈^20-] clusters for the idealized Ca₁₁In₂Bi₈model. Formal electron counting and first-principle calculations show that the peculiar bonding in this compound drives the system toward an electron-precise state, thereby stabilizing the observed bond-length pattern.

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Research Organization:: Univ. of Delaware, Newark, DE (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0008885

OSTI ID:: 1541443

Journal Information:: Acta Crystallographica. Section C, Structural Chemistry (Online), Vol. 74, Issue 3; ISSN 2053-2296

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

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Title: On the effect of Ga and In substitutions in the Ca 11 Bi 10 and Yb 11 Bi 10 bismuthides crystallizing in the tetragonal Ho 11 Ge 10 structure type

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Title: On the effect of Ga and In substitutions in the Ca ₁₁ Bi ₁₀ and Yb ₁₁ Bi ₁₀ bismuthides crystallizing in the tetragonal Ho ₁₁ Ge ₁₀ structure type