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  • Electronic stabilization by occupational disorder in the ternary bismuthide Li 3–x–y In x Bi ( x  ≃ 0.14, y  ≃ 0.29)
Title: Electronic stabilization by occupational disorder in the ternary bismuthide Li 3–x–y In x Bi ( x  ≃ 0.14, y  ≃ 0.29)
A ternary derivative of Li 3 Bi with the composition Li 3– x – y In x Bi ( x  ≃ 0.14, y  ≃ 0.29) was produced by a mixed In+Bi flux approach. The crystal structure adopts the space group Fd \overline{3} m (No. 227), with a = 13.337 (4) Å, and can be viewed as a 2 × 2 × 2 superstructure of the parent Li 3 Bi 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.  more » « less
Award ID(s):
1709813
PAR ID:
10208971
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Acta Crystallographica Section C Structural Chemistry
Volume:
76
Issue:
6
ISSN:
2053-2296
Page Range / eLocation ID:
585 to 590
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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