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Unique octahedral rotation pattern in the oxygen-deficient Ruddlesden–Popper compound Gd3Ba2Fe4O12
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-05-26 , DOI: 10.1107/s2053229621005258
Daisuke Urushihara , Kenta Nakajima , Akira Nakamura , Koichiro Fukuda , Hodaka Sugai , Shinya Konishi , Katsuhisa Tanaka , Toru Asaka

A novel Ruddlesden–Popper-related compound, Gd3Ba2Fe4O12, was discovered and its crystal structure was determined via single-crystal X-ray diffraction. The structure has an ordered structure of octahedra and pyramids along the c axis. Gd3Ba2Fe4O12 belongs to the tetragonal system P42/ncm, with a = 5.59040 (10) Å and c = 35.1899 (10) Å. The A-site ions in the Ruddlesden–Popper structure, i.e. Gd3+ and Ba2+, exhibit an ordering along the c axis. The perfect oxygen deficiency is accommodated at the GdO layers in the proper Ruddlesden–Popper structure. Using the bond-valence-sum method, the Fe ions in the FeO6 octahedra and FeO5 pyramids represent valence states of +3 and +2.5, respectively, demonstrating a two-dimensional charge disproportionation. The corner-sharing FeO6 octahedra and FeO5 pyramids are tilted in opposite directions, with the neighbours around one axis of the simple perovskite configuration, which, using Glazer's notation, can be represented as ab0c0/b0ac0. In the perovskite blocks, the facing FeO5 pyramids across the Gd layer rotate in the same sense, which is a unique rotation feature related to oxygen deficiency.

中文翻译:

缺氧的 Ruddlesden-Popper 化合物 Gd3Ba2Fe4O12 中独特的八面体旋转模式

发现了一种新型的 Ruddlesden-Popper 相关化合物 Gd 3 Ba 2 Fe 4 O 12,并通过单晶 X 射线衍射确定了其晶体结构。该结构沿c轴具有八面体和棱锥体的有序结构。Gd 3 Ba 2 Fe 4 O 12属于四方晶系P 4 2 / ncma = 5.59040 (10) Å 和c = 35.1899 (10) Å。Ruddlesden-Popper 结构中的A位离子,Gd3+和 Ba 2+,表现出沿c轴的排序。在适当的 Ruddlesden-Popper 结构中的 GdO 层中适应了完美的缺氧。使用键价和方法,FeO 6八面体和FeO 5金字塔中的Fe 离子分别代表+3 和+2.5 的价态,证明了二维电荷歧化。角共享的 FeO 6八面体和 FeO 5金字塔向相反的方向倾斜,相邻的简单钙钛矿配置的一个轴周围,使用 Glazer 的符号,可以表示为a b 0 c 0 /b 0 a - c 0。在钙钛矿块中,面向Gd 层的FeO 5金字塔以相同的方向旋转,这是与缺氧相关的独特旋转特征。
更新日期:2021-06-05
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