Journal article
Electronically driven structural transitions in A(10)(PO4)(6)F-2 apatites (A = Ca, Sr, Pb, Cd and Hg)
Acta crystallographica. Section B, Structural science, v 70, pp 612-615
01 Jun 2014
PMID: 24892609
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
It is shown that there is a dynamic lattice instability in the aristotype P6(3)/m structure of A(10)(PO4)(6)F-2 apatites containing divalent A-site Cd or Hg cations with (n - 1)d(10)ns(0) electronic configurations. The distortion to a low-symmetry P (1) over bar triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the role of the electronic configurations of A cations in fluorapatites.
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Details
- Title
- Electronically driven structural transitions in A(10)(PO4)(6)F-2 apatites (A = Ca, Sr, Pb, Cd and Hg)
- Creators
- Prasanna V. Balachandran - Drexel UniversityKrishna Rajan - Iowa State UniversityJames M. Rondinelli - Drexel University
- Publication Details
- Acta crystallographica. Section B, Structural science, v 70, pp 612-615
- Publisher
- Wiley
- Number of pages
- 4
- Grant note
- Wilkinson Professorship of Interdisciplinary Engineering at Iowa State University DMS-11-25909; DMR-13-07811 / NSF; National Science Foundation (NSF) DE-AC02-06CH11357 / US DOE, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) N66001-12-1-4224 / DARPA; United States Department of Defense; Defense Advanced Research Projects Agency (DARPA)
- Resource Type
- Journal article
- Language
- English
- Web of Science ID
- WOS:000336916500023
- Scopus ID
- 2-s2.0-84902104208
- Other Identifier
- 991019330913204721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Multidisciplinary
- Crystallography