Mapping of chemical order in inorganic compounds

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Presentations of some of the possibilities of observing cation and anion order in perosvkite based structures in order to solve their structure or to solve other questions, when they could not be solved by bulk diffraction techniques. The examples include a (Pb,Bi)FeO3-d compound, a solid oxide fuel cell compound Sr(Nb,Co,Fe)O3-d and several brownmillerite related compounds, as well as a "relaxor ferromagnetic". This was an invited lecture given at the Spring meeting of the British Crystallographic Association in 2014.

Science Technology Education

Mapping of chemical order in
inorganic compounds
Maria Batuk, Dmitry Batuk, Artem M. Abakumov, Joke
Hadermann

2
B-cation: transition metal
(Fe3+, Ti4+, Zr4+, Nb5+, …)
Perovskite structure
Cubic structure
Space group Pm3m
Unit cell parameter
ap  3.8 – 4.2Å
ABO3
A-cation: alkali, alkali-earth
(Ba2+, Sr2+), rare-earth metals,
Bi3+, Pb2+

3
SrCo0.8Fe0.2O3-δ highest flux among
La1-xSrxCo1-yFeyO3-δ perovskites
Brownmillerite
structure at RT
+ Nb
Reported disordered
perovskite at RT
Problem:

4
<100>p <110>p
SrCo0.7Fe0.2Nb0.1O2.72
Cubic perovskite

10
Sr2Al0.78Mn1.22O5.2
SrCo0.7Fe0.2Nb0.1O2.72

11
La0.25Sr0.75MnO2.38 La0.17Sr0.83MnO2.36 SrMnO2.22

14
The structure of Pb0.65Bi0.31Fe1.04O2.68
Refined
structure
Annular Bright
Field (ABF)
STEM
I ~ Z1/3
High Angle
Annular Dark
Field (HAADF)
STEM
I ~ Z1.6-1.9

15
15
a ≈ 3.92Å ≈ ap, c ≈ 51.52Å ≈ 13ap
octahedra FeTi2: 0.63Fe + 0.37Ti
pyramids FeTi1: 0.87Fe + 0.13Ti
Pb6BiFe3TiO13Cl2
Cl
PbBiO2
Cl
Perovskite
block
Rietveld refinement:

17
5 nm
La3Ni2SbO9
P.D. Battle et al., In. Chem. 52 (2013) 6648

18
Cation
order
HR-
EDX
HR-
EELS
ABF-
STEM
HAADF-
STEM
Anion
order

19
La3Sb2NiO9
Peter Battle, Oxford University
La0.25Sr0.75MnO2.38, La0.17Sr0.83MnO2.36 and SrMnO2.22
Edward Dixon and Michael Hayward, Oxford University
Sr2Al0.78Mn1.22O5.2
Anna S. Kalyushnaya, Marina G. Rozova, Evgeny V. Antipov,
Moscow State University
SrCo0.7Fe0.2Nb0.1O2.72
Olga Yu. Podyacheva, Boreskov Institute of Catalysis
EELS on SrCo0.7Fe0.2Nb0.1O2.72
Stuart Turner, EMAT

20
These slides can also be found on Slideshare/johader
'Layered oxygen vacancy ordering in Nb-doped SrCo1-xFexO3-delta perovskite'
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Hadermann
Zeitschrift fur Kristallografie, 228 (2013) 28-34
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'Pb5Fe3TiO11Cl: a rare example of Ti(IV) in a square pyramidal oxygen coordination'
Maria Batuk1,*, Dmitry Batuk1, Artem M. Abakumov1,2, Joke Hadermann1
Accepted by Journal of Solid State Chemistry
Abakumov, A. M.; Batuk, D.; Hadermann, J.; Rozova, M. G.; Sheptyakov, D. V.; Tsirlin,
A. A.; Niermann, D.; Waschkowski, F.; Hemberger, J.; Van Tendeloo, G.; Antipov, E. V.
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Mapping of chemical order in inorganic compounds

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