MATAR, Samir F.; GALY, Jean

doi:10.1016/j.solidstatesciences.2015.11.011

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

GALY, Jean
Laboratoire des Composites Thermostructuraux [LCTS]

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Solid State Sciences. 2016-02, vol. 52, p. 29-36

Elsevier

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The F– anion mobility of archetype fast ionic conductor PbSnF4 formerly investigated by neutron diffraction with temperature is revisited based on a joint stereochemical and DFT investigation. It is mainly shown that a rapid exchange between F anions at the different tetragonal lattice sites is enhanced within the polyhedra enclosing the lone pair E in a dynamic change of coordination from octahedral to square pyramidal as for Sn(II). E stereoactivity in the interspaces along c direction is illustrated by the electron localization function ELF isosurface representations and followed by the non linear change of the c lattice constant with temperature.< Réduire

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Lone electron pair (E) role on the crystal structures and the mechanism of high ionic conductivity of PbSnF4E2. Stereochemical and ab initio investigations

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