Syntheses, structure, some band gaps, and electronic structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)

Jiyong Yao, Bin Deng, Leif J. Sherry, Adam D. McFarland, Donald E. Ellis, Richard P. Van Duyne, James A. Ibers*

*Corresponding author for this work

Research output: Contribution to journalArticle

51 Scopus citations

Abstract

Eleven new quaternary rare-earth tellurides, CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Y), were prepared from solid-state reactions at 1123 K. These isostructural materials crystallize in the layered KZrCuS3 structure type in the orthorhombic space group Cmcm. The structure is composed of LnTe6 octahedra and ZnTe4 tetrahedra that share edges to form 2[LnZnTe 3] layers. These layers stack perpendicular to [010] and are separated by layers of face- and edge-sharing CsTe8 bicapped trigonal prisms. There are no Te-Te bonds in the structure of these CsLnZnTe3 compounds so the formal oxidation states of Cs/Ln/Zn/Te are 1+/3+/2+/2-. Optical band gaps of 2.13 eV for CsGdZnTe3 and 2.12 eV for CsTbZnTe3 were deduced from single-crystal optical absorption measurements. A first-principles calculation of the density of states and the frequency-dependent optical properties was performed on CsGdZnTe3. The calculated band gap of 2.1 eV is in good agreement with the experimental value. A quadratic fit for the lanthanide contraction of the Ln-Te distance is superior to a linear one if the closed-shell atom is included.

Original languageEnglish (US)
Pages (from-to)7735-7740
Number of pages6
JournalInorganic chemistry
Volume43
Issue number24
DOIs
StatePublished - Nov 29 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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