New quaternary Zintl phases - Synthesis, crystal and electronic structures of KA2Cd2Sb3 (A = Ca, Sr, Ba, Eu, Yb)

Bayrammurad Saparov, Matthew Broda, Kandalam Ramanujachary, Svilen Bobev

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17 Scopus citations

Abstract

The isostructural and isoelectronic Zintl phases KA2Cd2Sb3 (A = Ca, Sr, Ba, Eu, Yb) are the first in the corresponding quaternary systems. They have been synthesized by high-temperature reactions of the respective elements and their structures have been established by single-crystal X-ray diffraction. The orthorhombic structure (space group Pnma, no. 62, Z = 4) is complex and is best described following the Zintl formalism as a channel-like three-dimensional 3[Cd2Sb3]5- framework, with K+ and A2+ cations filling the space within it. The polyanionic framework is based on corner-shared antimony-tetrahedra, centered by the Cd. Electronic structures calculations using the linear muffin-tin orbital (LMTO) method suggest that the title compounds are electron-precise Zintl phases, evidenced by the small energy gaps at the Fermi level. Magnetic susceptibility data for KEu2Cd2Sb3, confirming divalent Eu are also presented.

Original languageEnglish (US)
Pages (from-to)456-462
Number of pages7
JournalPolyhedron
Volume29
Issue number1
DOIs
StatePublished - Jan 13 2010

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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