Stacking design of inverse Perovskites: The systems (Sr 3-xBaxN)E, E = Bi, Sb

Frank Gäbler, Rainer Niewa

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The first representatives of 4H (BaMnO3-type structure, P6 3/mmc, Z = 4) and 9R (BaMnO3-type structure, R3m, Z = 9) inverse Perovskite phases are presented. The phases are obtained within the solid solutions (Sr3-xBaxN)E with E = Bi, Sb. The crystal structures and homogeneity ranges were studied by combined X-ray and neutron diffraction as well as chemical analyses. The cubic Perovskite phase with Bi (Sb) is stable in the range of 0.00 ≤ x ≤ 0.90(5) (0.00 ≤ x ≤ 1.30(5)), the 4H variant is stable for 1.55(5) ≤ x ≤ 2.10(5) (1.85(5) ≤ x ≤ 2.45(5)), the 9R structure is stable for 2.50(2) ≤ x ≤ 2.55(2) (2.56(2) ≤ x ≤ 2.60(2)), and the 2H phase is stable for 2.75(5) ≤ x ≤ 3.00 (2.80(5) ≤ x ≤ 3.00). Ba occupies preferable sites in the hexagonal stacking of close packed layers of alkaline earth metal ions and E3-; Sr is mainly located in cubic stacked layers. The phase order upon going from cubic (Sr3N)E to 2H-type (Ba3N)E concomitant to the pronounced Sr/Ba partial order can, in general, be rationalized considering the Coulomb repulsion of nitride ions, as well as the size and charge density of the alkaline earth metal ions.

Original languageEnglish
Pages (from-to)859-865
Number of pages7
JournalInorganic Chemistry
Issue number3
StatePublished - 5 Feb 2007


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