Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode

Demont, Antoine; Dyer, Matthew S.; Sayers, Ruth; Thomas, Michael F.; Tsiamtsouri, Maria A.; Niu, Hongjun; Darling, George R.; Daoud‐Aladine, A.; Claridge, John B.; Rosseinsky, M. J.

doi:10.1021/cm102475n

Cited by 20 publications

(40 citation statements)

References 52 publications

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“…It is also noteworthy that the average number of structures required to achieve the experimental structure for current method is amazingly small at 393 for such a complex system. To demonstrate the capability of our method for applications of complex systems, we applied it to predict the plausible crystalline structures of Ba 1.6 Ca 2.3 Y 1.1 Fe 5 O 13 [33],…”

Section: Resultsmentioning

confidence: 99%

A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

Shao,

Lv,

Liu

et al. 2021

Preprint

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Section: Resultsmentioning

confidence: 99%

A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

Shao,

Lv,

Liu

et al. 2021

Preprint

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“…Here we describe the composition of the lms deposited using the nominal stoichiometry of the target (Ba 1.7 Ca 2.4 Y 0.9 Fe 5 O 13 ). A study on the experimentally determined cation ratios to obtain this layered and ordered structure free from impurities has been previously made by Demont et al, 14 where a nominal cation stoichiometry of Ba 1.7 Ca 2.4 Y 0.9 Fe 5 was found to give a phase pure material.…”

Section: Introductionmentioning

confidence: 99%

“…Cathodes of Ba 1.7 Ca 2.4 Y 0.9 Fe 5 O 13 have an area specic resistance (ASR) of 0.87 U cm 2 at 700 C, 14 and with optimization of the microstructure this has been lowered to 0.24 U cm 2 suggesting that they are candidates for IT-SOFC applications. This electrochemical behaviour is combined with excellent thermal stability in air and under a CO 2 atmosphere, as well as chemical stability and a good thermal expansion match with the Ce 0.8 Sm 0.2 O 2Àd electrolyte.…”

Section: Introductionmentioning

confidence: 99%

Epitaxial growth and enhanced conductivity of an IT-SOFC cathode based on a complex perovskite superstructure with six distinct cation sites

et al. 2013

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Epitaxial thin films of the 10 layer cubic perovskite superstructure Ba 1.7 Ca 2.4 Y 0.9 Fe 5 O 13 were grown by pulsed laser deposition, retaining the six distinct cation sites found in the bulk material. Growth on single crystal strontium titanate (STO) (0 0 1) substrates changes the observed symmetry from orthorhombic to tetragonal and orients the layer stacking direction of the superstructure normal to the substrate plane. The material is a candidate cathode for solid oxide fuel cells (SOFCs) and in the intermediate temperature (IT) region at 600 C we measure the in-plane AC conductivity of the thin film as 30 S cm À1 , significantly enhanced over 3.5 S cm À1 found for the polycrystalline form. This is assigned to reduction of the grain boundary density and alignment of the planes predicted to have the highest electronic and ionic conductivities. High resolution electron microscopy measurements demonstrate the atomic site ordering producing the superstructure and reveal defects associated with stacking faults in the ordering sequence.

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“…Perovskite ceramics are widely used in many application fields, such as, dielectric ceramics, solid oxide fuel cells (SOFC), catalyst, magnetic, superconductive, and colossal magnetroresistance materials because of their variable and chemically tunable properties they exhibit . Each of these properties is strongly influenced by the structure and microstructure, as subtle changes will alter symmetry considerations, bond overlap, and band energy levels .…”

Section: Introductionmentioning

confidence: 99%

“…So the study of domain structures in the perovksite materials should be a nontrivial task. However, although a lot of work has been carried out on the structure and phase transition of perovskite compounds, very rarely has attention been paid to the domain structures.…”

Section: Introductionmentioning

confidence: 99%

Phase Transition Domains in Ca‐based Complex Perovskite Dielectric Ceramics

Liu

et al. 2012

J. Am. Ceram. Soc.

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Phase transition‐induced lamellar domain structures together with the phase transition process in Ca [( Mg 1/3 Ta 2/3)0.9 Ti 0.1] O 3 complex perovskite ceramics have been investigated by high‐resolution transmission electron microscopy. As the orthorhombic and monoclinic structures coexist in the present ceramics and even in a single grain, groups of lamellar domains have been observed and analyzed in the three characteristic zone axes of the parent cubic perovskite structure: 〈100〉, 〈110〉, and 〈111〉. zone axes. The antiparallel displacement of A‐site cations, in‐phase, and antiphase oxygen octahedra tilting and B‐site 1:2 cation ordering cause superstructure reflections to destroy the symmetry of the parent cubic structure and subsequently induce domain structures. Groups of (010), (100) reflection twin domains and 90° rotation domains along the [100], [010], and [001] directions in the 〈100〉 and 〈110〉 zone axes are refined to be caused by the loss of reflection planes and fourfold rotation symmetry, whereas the loss of threefold rotoinversion and gain of twofold rotation symmetry lead to 120° and 180° rotation domains in the [111] zone axis. Rhombohedral 3 ¯ m and tetragonal 4/mmm structures are revealed to act as the bridging intermediate phase to make the first‐order phase transitions from the parent cubic m 3 ¯ m structure to the orthorhombic mmm structure and monoclinic 2/m structure without group‐subgroup relations continuous and diffusionless, and thus could occur via second order to form domain structures.

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Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode

Cited by 20 publications

References 52 publications

A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

Epitaxial growth and enhanced conductivity of an IT-SOFC cathode based on a complex perovskite superstructure with six distinct cation sites

Phase Transition Domains in Ca‐based Complex Perovskite Dielectric Ceramics

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