Structure of nanocrystalline materials using atomic pair distribution function analysis: Study of LiMoS2

By V.Petkov, Simon J. L. Billinge, P.Larson, S. Mahanti, Thomas Vogt, K. Rangan, M. D. O. Physics, Astronomy, Center for Space Research, M. University and 6 more. 2001

157 citations recorded by the source corpus.

The structure of ${\mathrm{LiMoS}}_{2}$ has been experimentally determined. The approach of atomic pair distribution function analysis was used because of the lack of well-defined Bragg peaks due to the short structural coherence (\ensuremath{\sim}50 \AA{}) in this intercalation compound. The reduction of Mo by Li results in Mo-Mo bonding with the formation of chains of distorted $\mathrm{Mo}\ensuremath{-}{\mathrm{S}}_{6}$ octahedra. Using refined structural parameters the electronic band structure for this material has been calculated and is in good agreement with observed material properties.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/6ba0092450b6a185861c9a45cb43f5ede8480622

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In Electrical and Electronic Engineering

1. C. Grey

In Materials Chemistry

1. Peter J. Chupas
2. P. Lee
3. Simon J. L. Billinge
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Citations in the corpus

• Rapid acquisition pair distribution function (RA-PDF) analysis. (2003, methodology): “This method makes use of both the diffuse and Bragg scattering components, and proves an attractive method when powder diffraction patterns prove unsatisfactory for the more traditional Rietveld analysis (Petkov, Billinge, Heizing & Kanatzidis, 2000; Petkov et al., 2002).”