Application of atomic pair distribution function analysis to materials with intrinsic disorder. Three-dimensional structure of exfoliated-restacked WS2: Not just a random turbostratic assembly of layers

V. Petkov, S. J.L. Billinge, J. Heising, M. G. Kanatzidis

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The three-dimensional structure of metastable exfoliated-restacked WS2 (r-WS2) has been determined by the atomic pair distribution function (PDF) technique. We show that the structure of r-WS2 is not a random turbostratic assembly of layers, as previously thought, but it can be better regarded as a monoclinic structure with considerable intrinsic disorder. At room temperature, the atomic-scale structure of r-WS2 is well described in the space group P1121 of the monoclinic system with four formula units in the cell, and lattice parameters a = 3.270(5) A, b = 5.717(5) A, c = 12.309(5) A, and γ = 88.43°. Analysis of the X-ray scattering data, collected with Synchrotron radiation (λ = 0.202°) over a wide scattering angle, shows that the metastable material is built of layers of distorted (WS6) octahedral units, in contrast to hexagonal 2H-WS2 which is built of layers of perfect (WS6) trigonal prisms. A characteristic structural feature of the restacked material is that W atoms within a single layer form zigzag chains along the a axis of the unit cell via short metal-metal bonds of length 2.77(1) and 2.85(1) A, in agreement with previous two-dimensional electron diffraction studies.

Original languageEnglish
Pages (from-to)11571-11576
Number of pages6
JournalJournal of the American Chemical Society
Issue number47
Publication statusPublished - Nov 29 2000


ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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