Synthesis, structure and charge transport properties of Yb(5)Al(2)Sb(6): a zintl phase with incomplete electron transfer.
We report the synthesis, structure, spectroscopic properties, charge and thermal transport, and electronic structure of a new member of the Zintl family, Yb(5)Al(2)Sb(6). The compound crystallizes in the Ba(5)Al(2)Bi(6) structure type and requires the addition of Ge or Si in the synthesis, which appears to act as a catalyst. Yb(5)Al(2)Sb(6) has an anisotropic structure with infinite anionic double chains cross-linked by Yb(2+) ions. Polycrystalline ingots of Yb(5)Al(2)Sb(6) prepared in the presence of 0.5 mol equiv of Ge showed room-temperature conductivity, thermopower, and thermal conductivity of approximately 1100 S/cm, approximately 20 microV/K, and approximately 3.8 W/m.K, respectively. Investigations of other solid solutions of Yb(5)Al(2)Sb(6), doping effects, and chemical modifications are discussed. Sr only partially replaces Yb in the structure leading to Sr(0.85)Yb(4.15)Al(2)Sb(6). Electronic structure calculations performed using a highly precise full-potential linearized augmented plane wave method within the density functional theory scheme show the presence of a negative band gap and suggest incomplete electron transfer and a metallic character to the compound.
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Iliya
I
Todorov
Duck Young
DY
Chung
Linhui
L
Ye
Arthur J
AJ
Freeman
Mercouri G
MG
Kanatzidis