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

doi:10.1021/ic040071p

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 journal › Article › peer-review

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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 language	English (US)
Pages (from-to)	7735-7740
Number of pages	6
Journal	Inorganic chemistry
Volume	43
Issue number	24
DOIs	https://doi.org/10.1021/ic040071p
State	Published - Nov 29 2004

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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

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.",

author = "Jiyong Yao and Bin Deng and Sherry, {Leif J.} and McFarland, {Adam D.} and Ellis, {Donald E.} and {Van Duyne}, {Richard P.} and Ibers, {James A.}",

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T1 - Syntheses, structure, some band gaps, and electronic structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)

AU - Yao, Jiyong

AU - Deng, Bin

AU - Sherry, Leif J.

AU - McFarland, Adam D.

AU - Ellis, Donald E.

AU - Van Duyne, Richard P.

AU - Ibers, James A.

PY - 2004/11/29

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N2 - 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.

AB - 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.

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

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