Synthesis, structure, and electronic and physical properties of the two SrZrS3 modifications

Chi-Shen Lee, Katja M. Kleinke, Holger Kleinke*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


We uncovered a new modification of SrZrS3 at low temperature, which forms the NH4CdCl3 type. The earlier reported type (GdFeO3) is the high temperature modification. The structures of both SrZrS3 modifications were determined by single crystal X-ray diffraction. Both crystallize in the orthorhombic crystal system, space group Pnma. The cell dimensions for α-SrZrS3 (NH4CdCl 3 type) are: a=8.5254(7) Å, b=3.8255(3) Å, c=13.9246(12) Å, V=454.14(6) Å3 (Z=4), and for β-SrZrS3 (GdFeO3 type): a=7.1080(5) Å, b=9.7715(7) Å, c=6.7406(5) Å, V=468.17(6) Å3 (Z=4). The α form consists of building blocks of one-dimensional chains with edge-sharing ZrS6 octahedra and intervening alkaline earth cations (Sr). The β form is comprised of a three-dimensional network of corner-sharing ZrS6 octahedra, and the structure can be viewed as a distorted perovskite.

Original languageEnglish
Pages (from-to)1049-1054
Number of pages6
JournalSolid State Sciences
Issue number9
StatePublished - 1 Sep 2005


  • Crystal structure
  • Electronic structure
  • Phase transformation
  • Semiconductor
  • Ternary sulfide


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