Synthesis and Structures of the New Group IV Chalcogenides NaCuTiS3 and NaCuZrQ3 (Q = S, Se, Te)

Michael F. Mansuetto, Patricia M. Keane, James A. Ibers

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51 Scopus citations


The new compounds NaCuTiS3 and NaCuZrQ3 (Q = S, Se, Te) have been synthesized through reaction of the elements with a Na2Qn flux. The compounds NaCuTiS3, NaCuZrSe3, and NaCuZrTe3 crystallize in space group D162h-Pnma of the orthorhombic system with four formula units in cells of dimensions a = 12.738(10), b = 3.554(3), c = 9.529(8) Å for NaCuTiS3; a = 13.392(5), b = 3,833(1), c = 10.250(4) Å for NaCuZrSe3; a = 14.34(4), b = 4.06(1), c = 10.93(3) Å for NaCuZrTe3 (T = 113 K). NaCuZrS3 crystallizes in space group D172h -Cmcm of the orthorhombic system with four formula units in a cell of dimensions a = 3.688(1), b = 12.838(5), c = 9.726(3) Å. The structures of all four compounds have been determined by single-crystal X-ray methods. The structures are composed of 2[CuMQ-3] (M = Ti, Q = S; M = Zr, Q = S, Se, Te) layers separated by Na+ cations. The Cu atoms are tetrahedrally coordinated and the M atoms are octahedrally coordinated. NaCuZrS3 is isostructural with the recently reported series of compounds KCuZrQ3 (Q = S, Se, Te). NaCuTiS3, NaCuZrSe3, and NaCuZrTe3 represent a new structure type with the 2 [CuMQ-3] layer being composed of alternating pairs of CuQ4 tetrahedra and MQ6 octahedra in the [001] direction. The Na1 cations are coordinated by seven chalcogen atoms in a monocapped trigonal prismatic arrangement.

Original languageEnglish (US)
Pages (from-to)580-587
Number of pages8
JournalJournal of Solid State Chemistry
Issue number2
StatePublished - Aug 1993

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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