Journal
CHEMISTRY OF MATERIALS
Volume 22, Issue 19, Pages 5580-5587Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm1019348
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Funding
- Robert A. Welch Foundation [E-1457)]
- ACS [PRf 47345-AC10]
- NSF [DMR-0652150]
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The syntheses and characterization of the acentric, B-cation ordered phase Ba4CaFe3O9.5 and a topotactically oxidized product Ba4CaFe3O10.7 are reported. Utilizing electron diffraction and neutron powder diffraction data, cation ordered structures based on a cubic perovskite lattice were refined for Ba4CaFe3O9.5 (space group I2(1)2(1)2(1), a = 8.234(1) angstrom, b = 8.213(1) angstrom, c = 34.622(7) angstrom) and Ba(4)CaFe(3)O(10.)7 (space group I4d a = 8.1821(4) angstrom, c = 32.3105(19) angstrom) The two Ba4CaFe3O12-x phases exhibit complex structures in which Ca2+ and Fe3+ are ordered over the B-sites of the cubic perovskite lattice. This order results in the loss of structural inversion symmetry, thus the resulting cation ordered Ba4CaFe3O12-x phases are both magnetic and acentric making them good candidates for multiferroic behavior. Further structural analysis reveals the complex cation order is induced through a combination of factors: the different coordination preferences of Ca2+ and Fe3+, anion vacancy ordering, and the need to minimize lattice strain. The general applicability of this synthetic strategy for the preparation of cation ordered materials is discussed.
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