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

Fábry, J.; Kučeráková, M.; Dušek, M.; Buixaderas, E.; Hlinka, J.

doi:10.1107/S2052520622001135

Figure 6
(a) A section of the difference electron-density map through z = 0.5 and the point (0.5, 0.5, 0.5) in the centre calculated from the reflections up to sinθ_max/λ = 0.671639 Å⁻¹ using the refined model with Cs, N1 and O1 with occupancy = $[1\over 6]$ . The maxima in the lobes correspond to O1. The opposite lobes are situated in the planes {100}. The increments of the contours are 0.05 e Å⁻³. (b) The same as in panel (a) but for sinθ_max/λ = 0.995000 Å⁻¹. The arrows labelled A, B and C point to maxima situated at (∼0.50, ∼0.39, ∼0.50) with Δρ = 0.57 e Å⁻¹, at (∼0.58, ∼0.42, ∼0.50) with Δρ = 0.32 e Å⁻¹ and at (∼0.50, ∼0.77, ∼0.50) with Δρ = 0.94 e Å⁻¹, respectively. The last maximum corresponds to O1. (c) A section of the difference electron-density map through z = 0.5 and the point (0.5, 0.5, 0.5) in the centre calculated from the reflections up to sinθ_max/λ = 0.671639 Å⁻¹ using the refined model with Cs, N1 and O1 with occupancy = 1/2 (corresponding to the solution offered by SUPERFLIP). The increments of the contours are 0.05 e Å⁻³. The maximum indicated by the arrow labelled D situated at (∼0.66, ∼0.66, ∼0.50) is with Δρ = 0.14 e Å⁻¹. The increments of the contours are 0.02 e Å⁻³. (d) The same as in panel (c) but for sinθ_max/λ = 0.995000 Å⁻¹. The maximum labelled E situated at (∼0.50, ∼0.58, ∼0.50) is with ρ = 0.30 e Å⁻¹. The maximum labelled F situated at (∼0.61, ∼0.67, ∼0.50) is with Δρ = 0.22 e Å⁻¹. The increments of the contours are 0.05 e Å⁻³. All panels were drawn using JANA2006 (Petříček et al., 2014

STRUCTURAL SCIENCE
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ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 140-152

https://doi.org/10.1107/S2052520622001135

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