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Title: Multinary Tetrahedrite (Cu 12–x–y M x N y Sb 4 S 13 ) Nanoparticles: Tailoring Thermal and Optical Properties with Copper-Site Dopants
NSF-PAR ID:
10496844
Author(s) / Creator(s):
 ;  ;  ;  
Publisher / Repository:
American Chemical Society
Date Published:
Journal Name:
Chemistry of Materials
Volume:
36
Issue:
7
ISSN:
0897-4756
Format(s):
Medium: X Size: p. 3246-3258
Size(s):
p. 3246-3258
Sponsoring Org:
National Science Foundation
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  1. null (Ed.)
    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. 
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