Direct space structure solution from precession electron diffraction data: Resolving heavy and light scatterers in Pb(13)Mn(9)O(25).
| Title: | Direct space structure solution from precession electron diffraction data: Resolving heavy and light scatterers in Pb(13)Mn(9)O(25). |
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| Authors: | Hadermann J; EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. joke.hadermann@ua.ac.be; Abakumov AM; Tsirlin AA; Filonenko VP; Gonnissen J; Tan H; Verbeeck J; Gemmi M; Antipov EV; Rosner H |
| Source: | Ultramicroscopy [Ultramicroscopy] 2010 Jun; Vol. 110 (7), pp. 881-90. Date of Electronic Publication: 2010 Mar 31. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7513702 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-2723 (Electronic) Linking ISSN: 03043991 NLM ISO Abbreviation: Ultramicroscopy Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Publication: Amsterdam : Elsevier; Original Publication: Amsterdam, North-Holland. |
| Abstract: | The crystal structure of a novel compound Pb(13)Mn(9)O(25) has been determined through a direct space structure solution with a Monte-Carlo-based global optimization using precession electron diffraction data (a=14.177(3)A, c=3.9320(7)A, SG P4/m, R(F)=0.239) and compositional information obtained from energy dispersive X-ray analysis and electron energy loss spectroscopy. This allowed to obtain a reliable structural model even despite the simultaneous presence of both heavy (Pb) and light (O) scattering elements and to validate the accuracy of the electron diffraction-based structure refinement. This provides an important benchmark for further studies of complex structural problems with electron diffraction techniques. Pb(13)Mn(9)O(25) has an anion- and cation-deficient perovskite-based structure with the A-positions filled by the Pb atoms and 9/13 of the B positions filled by the Mn atoms in an ordered manner. MnO(6) octahedra and MnO(5) tetragonal pyramids form a network by sharing common corners. Tunnels are formed in the network due to an ordered arrangement of vacancies at the B-sublattice. These tunnels provide sufficient space for localization of the lone 6s(2) electron pairs of the Pb(2+) cations, suggested as the driving force for the structural difference between Pb(13)Mn(9)O(25) and the manganites of alkali-earth elements with similar compositions.; (Copyright 2010 Elsevier B.V. All rights reserved.) |
| Entry Date(s): | Date Created: 20100423 Date Completed: 20100903 Latest Revision: 20100601 |
| Update Code: | 20260130 |
| DOI: | 10.1016/j.ultramic.2010.03.012 |
| PMID: | 20409638 |
| Database: | MEDLINE |
Journal Article