Single-Crystal X-Ray Diffraction and Electronic Band Structure Studies of PdTeI

The crystal structure of PdTeI was determined by single-crystal X-ray diffraction measurements, and its electronic band structure was calculated using the extended-Hückel tight-binding method. Each Pd³⁺(d⁷) cation of PdTeI is located at a distorted octahedral site, so that PdTeI has four half-filledz²bands dispersive mainly along thecdirection. Thus, optical and transport properties of PdTeI are predicted to be highly one-dimensional, although the crystal structure of PdTeI is three-dimensional. Implications of the crystal and electronic structures on the physical properties of PdTeI are discussed.