Lone electron pair (E) role on the crystal structures and the mechanism of high ionic conductivity of PbSnF4E2. Stereochemical and ab initio investigations
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Laboratoire des Composites Thermostructuraux [LCTS] | |
| dc.contributor.author | GALY, Jean | |
| dc.date.issued | 2016-02 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | Lone electron pair (E) role on the crystal structures and the mechanism of high ionic conductivity of PbSnF4E2. Stereochemical and ab initio investigations | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2015.11.011 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 29-36 | |
| bordeaux.volume | 52 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01254592 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01254592v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2016-02&rft.volume=52&rft.spage=29-36&rft.epage=29-36&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&GALY,%20Jean&rft.genre=article |
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