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X-ray Crystallography02:18

X-ray Crystallography

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Modulated structure of La2Co1.7 from neutron and X-ray diffraction data

Dusek1, Chapuis, Schobinger-Papamantellos

  • 1Universite de Lausanne, Institut de Cristallographie, BSP Dorigny, CH-1015 Lausanne, Switzerland, and Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Praha 8, Czech Republic. dusek@fzu.cz.

Acta Crystallographica. Section B, Structural Science
|December 2, 2000
PubMed
Summary

This study reveals that cobalt atoms in La(2)Co(1.7) crystals exhibit incommensurate modulation, deviating from ideal hexagonal close packing. The crystal structure is described as a composite system with modulated lanthanum atoms.

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Understanding the atomic arrangement in intermetallic compounds is crucial for predicting their properties.
  • Lanthanum cobalt (La-Co) compounds are of interest due to their potential magnetic and electronic applications.
  • Previous studies suggest complex structural behaviors in related systems.

Purpose of the Study:

  • To elucidate the crystal structure of La(2)Co(1.7) using advanced diffraction techniques.
  • To investigate the nature of atomic modulations and their impact on the crystal structure.
  • To determine the precise chemical composition and refine structural models.

Main Methods:

  • Single-crystal neutron diffraction at low and room temperatures.
  • Single-crystal X-ray diffraction at room temperature.
  • Analysis using Laue white-beam and CCD detectors.
  • Indexing and structure solution in superspace groups.

Main Results:

  • The average structure of La(2)Co(1.7) is hexagonal (P6(3)/mmc).
  • Satellite reflections indicate a 3+1 dimensional incommensurately modulated structure.
  • Cobalt atoms display positional disorder due to steric constraints, adopting a non-commensurate periodicity with lanthanum.
  • Refined models include a sawtooth function and a composite system, yielding a composition of La(2)Co(1.8(1)).

Conclusions:

  • The La(2)Co(1.7) crystal exhibits an incommensurately modulated structure.
  • Cobalt atoms are not precisely located in ideal octahedral sites, leading to a different periodicity than lanthanum.
  • The structure can be described as a composite system with modulated lanthanum and non-periodically displaced cobalt atoms.