Crystal and electronic structure of a quaternary layered compound from the k-in-ge-sb system

K9in9gesb22

Julie L. Shreeve-Keyer, Robert C. Haushalter, Dong Kyun Seo, Myung Hwan Whangbo

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Abstract

The quaternary Zintl phase material, K9In9GeSb22 (1), has been prepared at 650°C and its structure determined by single crystal X-ray diffraction: triclinic, space group P1̄ with a = 11.62 (1) Å, b = 13.04 (3) Å, c = 11.27 (2) Å, α = 113.5 (2)°, β = 91.7 (1)°, γ = 112.3 (1)°, V = 1415 (4) Å3, and Dcalcd = 4.851 g/cm3 for Z = 2 and R(RW) = 7.9% (8.8%). Antimonide 1 contains layers comprised of indium, germanium, and arsenic separated by K+ cations. The In-Ge-Sb layers in 1 contain In(2-x)GexSb6 (x ≅ 1) dimers with In(Ge)-In(Ge) bonds, InSb4 tetrahedra, and Sb3 trimers, as well as infinite chains with Sb-Sb bonds. There is an unusual metal-metal bonded site in 1, that contains contains a solid solution of 1:1 In and Ge, with an In(Ge)-In(Ge) separation of 2.659 (1) Å. The nature of this experimentally determined solid solution at the M-M bonded site, and its effects on the electronic structure of K9In9GeSb22, was investigated via tight binding calculations.

Original languageEnglish
Pages (from-to)239-244
Number of pages6
JournalJournal of Solid State Chemistry
Volume122
Issue number1
DOIs
Publication statusPublished - Feb 15 1996

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Electronic structure
Solid solutions
solid solutions
Crystal structure
Metals
electronic structure
Germanium
Indium
crystal structure
Arsenic
trimers
arsenic
tetrahedrons
Dimers
metals
indium
Cations
germanium
Positive ions
dimers

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Crystal and electronic structure of a quaternary layered compound from the k-in-ge-sb system : K9in9gesb22. / Shreeve-Keyer, Julie L.; Haushalter, Robert C.; Seo, Dong Kyun; Whangbo, Myung Hwan.

In: Journal of Solid State Chemistry, Vol. 122, No. 1, 15.02.1996, p. 239-244.

Research output: Contribution to journalArticle

Shreeve-Keyer, Julie L. ; Haushalter, Robert C. ; Seo, Dong Kyun ; Whangbo, Myung Hwan. / Crystal and electronic structure of a quaternary layered compound from the k-in-ge-sb system : K9in9gesb22. In: Journal of Solid State Chemistry. 1996 ; Vol. 122, No. 1. pp. 239-244.
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abstract = "The quaternary Zintl phase material, K9In9GeSb22 (1), has been prepared at 650°C and its structure determined by single crystal X-ray diffraction: triclinic, space group P1̄ with a = 11.62 (1) {\AA}, b = 13.04 (3) {\AA}, c = 11.27 (2) {\AA}, α = 113.5 (2)°, β = 91.7 (1)°, γ = 112.3 (1)°, V = 1415 (4) {\AA}3, and Dcalcd = 4.851 g/cm3 for Z = 2 and R(RW) = 7.9{\%} (8.8{\%}). Antimonide 1 contains layers comprised of indium, germanium, and arsenic separated by K+ cations. The In-Ge-Sb layers in 1 contain In(2-x)GexSb6 (x ≅ 1) dimers with In(Ge)-In(Ge) bonds, InSb4 tetrahedra, and Sb3 trimers, as well as infinite chains with Sb-Sb bonds. There is an unusual metal-metal bonded site in 1, that contains contains a solid solution of 1:1 In and Ge, with an In(Ge)-In(Ge) separation of 2.659 (1) {\AA}. The nature of this experimentally determined solid solution at the M-M bonded site, and its effects on the electronic structure of K9In9GeSb22, was investigated via tight binding calculations.",
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