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, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

83 Citations (Scopus)

Abstract

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
Volume122
Issue number47
DOIs
Publication statusPublished - Nov 29 2000

Fingerprint

Distribution functions
Metals
Synchrotrons
Prisms
Synchrotron radiation
X ray scattering
Electron diffraction
Lattice constants
X-Rays
Scattering
Electrons
Radiation
Atoms
Temperature

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

@article{8a18969311ea42e0b8382eaaf2c7fda1,
title = "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",
abstract = "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.",
author = "V. Petkov and Billinge, {S. J L} and J. Heising and Kanatzidis, {Mercouri G}",
year = "2000",
month = "11",
day = "29",
doi = "10.1021/ja002048i",
language = "English",
volume = "122",
pages = "11571--11576",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "47",

}

TY - JOUR

T1 - Application of atomic pair distribution function analysis to materials with intrinsic disorder. Three-dimensional structure of exfoliated-restacked WS2

T2 - Not just a random turbostratic assembly of layers

AU - Petkov, V.

AU - Billinge, S. J L

AU - Heising, J.

AU - Kanatzidis, Mercouri G

PY - 2000/11/29

Y1 - 2000/11/29

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0034731018&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034731018&partnerID=8YFLogxK

U2 - 10.1021/ja002048i

DO - 10.1021/ja002048i

M3 - Article

AN - SCOPUS:0034731018

VL - 122

SP - 11571

EP - 11576

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 47

ER -