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Structure of the high-temperature phase of caesium nitrate - the importance of high-resolution data.

Authors :
Fábry J
Kučeráková M
Dušek M
Buixaderas E
Hlinka J
Source :
Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2022 Apr 01; Vol. 78 (Pt 2), pp. 140-152. Date of Electronic Publication: 2022 Mar 10.
Publication Year :
2022

Abstract

A single-crystal structure determination of the cubic phase of CsNO <subscript>3</subscript> based on data collected at 439 K up to sinθ <subscript>max</subscript> /λ = 0.995000 Å <superscript>-1</superscript> , i.e. to an unprecedentedly high-θ 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 [NO <subscript>3</subscript> ] <superscript>-</superscript> anion.

Details

Language :
English
ISSN :
2052-5206
Volume :
78
Issue :
Pt 2
Database :
MEDLINE
Journal :
Acta crystallographica Section B, Structural science, crystal engineering and materials
Publication Type :
Academic Journal
Accession number :
35411853
Full Text :
https://doi.org/10.1107/S2052520622001135