Beschreibung:
<jats:p>A ternary derivative of Li<jats:sub>3</jats:sub>Bi with the composition Li<jats:sub>3–<jats:italic>x</jats:italic>–<jats:italic>y</jats:italic>
</jats:sub>In<jats:sub>
<jats:italic>x</jats:italic>
</jats:sub>Bi (<jats:italic>x</jats:italic> ≃ 0.14, <jats:italic>y</jats:italic> ≃ 0.29) was produced by a mixed In+Bi flux approach. The crystal structure adopts the space group <jats:italic>Fd</jats:italic>\overline{3}<jats:italic>m</jats:italic> (No. 227), with <jats:italic>a</jats:italic> = 13.337 (4) Å, and can be viewed as a 2 × 2 × 2 superstructure of the parent Li<jats:sub>3</jats:sub>Bi phase, resulting from a partial ordering of Li and In in the tetrahedral voids of the Bi <jats:italic>fcc</jats:italic> 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.</jats:p>