Title Direct space structure solution from precession electron diffraction data: resolving heavy and light scatterers in $Pb_{13}Mn_{9}O_{25}$ Author Hadermann, Joke Abakumov, Artem M. Tsirlin, Alexander A. Filonenko, Vladimir P. Gonnissen, Julie Tan, Haiyan Verbeeck, Johan Gemmi, Mauro Antipov, Evgeny V. Rosner, Helge Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2010 Amsterdam , 2010 Subject Physics Source (journal) Ultramicroscopy. - Amsterdam Volume/pages 110(2010) :7 , p. 881-890 ISSN 0304-3991 ISI 000280050900023 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract The crystal structure of a novel compound Pb13Mn9O25 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) Å, c=3.9320(7) Å, SG P4/m, RF=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. Pb13Mn9O25 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. MnO6 octahedra and MnO5 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 6s2 electron pairs of the Pb2+ cations, suggested as the driving force for the structural difference between Pb13Mn9O25 and the manganites of alkali-earth elements with similar compositions. E-info https://repository.uantwerpen.be/docman/iruaauth/c78eba/2116f129b4b.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000280050900023&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000280050900023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000280050900023&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle