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Electronic stabilization by occupational disorder in the ternary bismuthide Li3-x-yInxBi (x ≃ 0.14, y ≃ 0.29).
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-05-20 , DOI: 10.1107/s2053229620006439 Alexander Ovchinnikov 1 , Svilen Bobev 2
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-05-20 , DOI: 10.1107/s2053229620006439 Alexander Ovchinnikov 1 , Svilen Bobev 2
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A ternary derivative of Li3Bi with the composition Li3–x–yInxBi (x ≃ 0.14, y ≃ 0.29) was produced by a mixed In+Bi flux approach. The crystal structure adopts the space group Fd
m (No. 227), with a = 13.337 (4) Å, and can be viewed as a 2 × 2 × 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.
中文翻译：
三元铋Li3-x-yInxBi中的职业病引起的电子稳定（x≃0.14，y≃0.29）。
通过混合的In + Bi助熔剂方法可以制备组成为Li 3– x – y In x Bi（x = 0.14，y = 0.29）的Li 3 Bi三元衍生物。晶体结构采用空间群Fd m（No. 227），a = 13.337（4）Å，并且可以看作是母体Li 3 Bi相的2×2×2超结构，由Bi fcc的四面体空隙中的Li和In填料。除Li / In替代疾病外，还观察到部分Li位被部分占用。锂的缺乏发展为减少系统中的总电子数，从而抵消了In取代引入的电子掺杂。第一性原理计算证实了所观察到的疾病的电子原理。
更新日期：2020-05-20
m (No. 227), with a = 13.337 (4) Å, and can be viewed as a 2 × 2 × 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.
中文翻译：
三元铋Li3-x-yInxBi中的职业病引起的电子稳定（x≃0.14，y≃0.29）。
通过混合的In + Bi助熔剂方法可以制备组成为Li 3– x – y In x Bi（x = 0.14，y = 0.29）的Li 3 Bi三元衍生物。晶体结构采用空间群Fd m（No. 227），a = 13.337（4）Å，并且可以看作是母体Li 3 Bi相的2×2×2超结构，由Bi fcc的四面体空隙中的Li和In
填料。除Li / In替代疾病外，还观察到部分Li位被部分占用。锂的缺乏发展为减少系统中的总电子数，从而抵消了In取代引入的电子掺杂。第一性原理计算证实了所观察到的疾病的电子原理。
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