Jump to main content
Jump to site search


Location and orientation of lone pairs in apatite-type materials: a computational study

Author affiliations

Abstract

Electron localisation function (ELF) calculations have been used to provide the first computational location of the cation lone pairs in apatite materials. We show that the orientation of the lone pairs varies depending on the identity and positions of the channel anions. The results represent a new platform for interpreting experimentally observed structure–property relationships in functional apatites. In particular, they have significant implications for ionic conductivity and suggest that structure–property relationships in lone-pair containing apatite-type solid electrolytes are more complex than previously thought.

Graphical abstract: Location and orientation of lone pairs in apatite-type materials: a computational study

Back to tab navigation

Publication details

The article was received on 29 Aug 2017, accepted on 27 Oct 2017 and first published on 27 Oct 2017


Article type: Communication
DOI: 10.1039/C7DT03956E
Citation: Dalton Trans., 2017, Advance Article
  •   Request permissions

    Location and orientation of lone pairs in apatite-type materials: a computational study

    J. R. Peet, A. Piovano, M. R. Johnson and I. R. Evans, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT03956E

Search articles by author

Spotlight

Advertisements