Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data,Acta Crystallographica Section B

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Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2022-03-14 , DOI: 10.1107/s2052520622001135
Jan Fábry ₁ , Monika Kučeráková ₁ , Michal Dušek ₁ , Elena Buixaderas ₁ , Jiří Hlinka ₁

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A single-crystal structure determination of the cubic phase of CsNO₃ based on data collected at 439 K up to singθ_max/λ = 0.995000 Å⁻¹, i.e. to an unprecedentedly high-gθ value, is reported. The structure has been refined in Pm3m (Z = 1). Analysis of the difference electron-density maps revealed that the most appropriate model is the twelve-orientation model with the Cs, N, O1 and O2 atoms situated on the Wyckoff positions 1a, 6f, 6f and 24l, respectively, rather than the eight-orientation aragonite model with the Cs, N and O atoms situated on the Wyckoff positions 1a, 8g and 24m, respectively. Both models, however, show close similarities if the large anisotropic displacement parameters of the O atoms in the eight-orientation aragonite model are taken into account. The reason for this is shown to lie in the smeared electron density around the positions of the disordered [NO₃]⁻ anion.

中文翻译：

硝酸铯高温相的结构——高分辨率数据的重要性

据报道，基于在 439 K 下收集的数据（最高 singθ _max /λ = 0.995000 Å ^-1，即达到前所未有的高 gθ 值）确定 CsNO ₃立方相的单晶结构。结构已在Pm 3 m ( Z = 1) 进行了细化。对不同电子密度图的分析表明，最合适的模型是十二取向模型，其中 Cs、N、O1 和 O2 原子位于 Wyckoff 位置1a 、6f、6f和24l, 而不是 Cs、N 和 O 原子分别位于 Wyckoff 位置 1 a、 8 g和 24 m的八方位文石模型。然而，如果考虑八方位文石模型中 O 原子的大各向异性位移参数，这两个模型显示出非常相似的情况。其原因被证明在于无序[NO ₃ ] ^-阴离子位置周围的模糊电子密度。

更新日期：2022-03-14

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