In:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 78, No. 2 ( 2022-04-01), p. 140-152
Abstract:
A single-crystal structure determination of the cubic phase of CsNO 3 based on data collected at 439 K up to sinθ max /λ = 0.995000 Å −1 , i.e. to an unprecedentedly high-θ value, is reported. The structure has been refined in Pm 3 m ( 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 1 a , 6 f , 6 f and 24 l , respectively, rather than the eight-orientation aragonite model with the Cs, N and O atoms situated on the Wyckoff positions 1 a , 8 g and 24 m , 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 3 ] − anion.
Type of Medium:
Online Resource
ISSN:
2052-5206
DOI:
10.1107/S2052520622001135
DOI:
10.1107/S2052520622001135/yv5002sup1.cif
DOI:
10.1107/S2052520622001135/yv5002Isup2.hkl
DOI:
10.1107/S2052520622001135/yv5002sup3.pdf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2022
detail.hit.zdb_id:
2020841-8