Lone electron pair (E) role on the crystal structures and the mechanism of high ionic conductivity of PbSnF4E2. Stereochemical and ab initio investigations
Language
en
Article de revue
This item was published in
Solid State Sciences. 2016-02, vol. 52, p. 29-36
Elsevier
English Abstract
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 ...Read more >
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.Read less <
Origin
Hal imported