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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- 作者：Samir F. Matara ; Samir.Matar@icmcb.cnrs.fr" class="auth_mail" title="E-mail the corresponding author ; Jean Galyb
- 关键词：Ionic conductivity ; Electron lone pair ; DFT ; ELF
- 刊名：Solid State Sciences
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：52
- 期：Complete
- 页码：29-36
- 全文大小：2903 K
文摘
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An alternative mechanism of F– motion in fast anionic conductor PbSnF4 is provided.
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Within integrated crystal chemical – DFT analysis major role is assigned to the electron lone pair E.
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E stereochemistry illustrated by the ELF isosurface plots and crystal analysis.
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A rapid exchange between different F– is enhanced within changing polyhedra enclosing E.