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Structure of crystallographically challenged materials by profile analysis of atomic pair distribution functions: study of LiMoS2 and mesostructured MnGe4S10.

  • V. Petkov (a1) (a2), K. K. Rangan (a3) (a2), M. G. Kanatzidis (a3) (a2) and S.J.L. Billinge (a1) (a2)


The approach of the atomic pair distribution function (PDF) technique to study the structure of materials with significant disorder is considered and successfully applied to LiMoS2 and mesostructured MnGe4S10. We find that LiMoS2 is built of layers of distorted MoS6 octahedra stacked along the c axis of a triclinic unit cell with well-defined Mo-Mo bonding. Mesostructured MnGe4S10 is a three-dimensional framework of “adamantane-like” [Ge4S10] units bridged by Mn atoms.



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