Incommensurate Displacive and Occupational Modulation in Hexakis(Urea-<i>O</i>)Iron(III) Nitrate

The structure of hexakis(urea-O)iron(III) nitrate is found to be incommensurately modulated. It is described in (3 + 1)-dimensional superspace adopting the superspace group C2/c(σ10σ3)00 with the modulation wavevector q = −0.7394(7)a∗+0.9390(8)c∗. Up to the third-order satellite reflections are observed in the diffraction data collected at 100 K. Consequently, there is an anharmonic displacive modulation present in the hexacoordinated iron(III) complex. Nitrate ions are found in two symmetrically independent sites in the unit cell and form two disordered ensembles with three disordered components and two disordered components, respectively. The latter site is located near a 2-fold axis, resulting in a total of four disorder components for this molecular site. Along with the displacive modulation for the nitrate ions, there is also a complex occupational modulation present. Possible origins of the modulation are discussed.

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Publication Details

Journal
Crystal Growth & Design
Published
2025-02-04
DOI
https://doi.org/10.1021/acs.cgd.4c01457
Primary Topic
Radioactive element chemistry and processing
Type
article
Field-Weighted Citation Impact
0.00

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article

Incommensurate Displacive and Occupational Modulation in Hexakis(Urea-O)Iron(III) Nitrate

Kende Attila Béres, Éva Kováts, László Kótai, Petra Bombicz et al.
Crystal Growth & Design
Radioactive element chemistry and processing
article

Incommensurate Displacive and Occupational Modulation in Hexakis(Urea-O)Iron(III) Nitrate

Kende Attila Béres, Éva Kováts, László Kótai, Petra Bombicz, Laura Bereczki, Attila Csaba Bényei, Z. Homonnay, Toms Rekis, Robert Hühn, Džonatans Miks Melgalvis
article en

Abstract

The structure of hexakis(urea-O)iron(III) nitrate is found to be incommensurately modulated. It is described in (3 + 1)-dimensional superspace adopting the superspace group C2/c(σ10σ3)00 with the modulation wavevector q = −0.7394(7)a∗+0.9390(8)c∗. Up to the third-order satellite reflections are observed in the diffraction data collected at 100 K. Consequently, there is an anharmonic displacive modulation present in the hexacoordinated iron(III) complex. Nitrate ions are found in two symmetrically independent sites in the unit cell and form two disordered ensembles with three disordered components and two disordered components, respectively. The latter site is located near a 2-fold axis, resulting in a total of four disorder components for this molecular site. Along with the displacive modulation for the nitrate ions, there is also a complex occupational modulation present. Possible origins of the modulation are discussed.

Crystal Growth & DesignVol. 25(4)
Eötvös Loránd University (HU), Goethe University Frankfurt (DE), University of Debrecen (HU), Institute of Materials and Environmental Chemistry (HU), Institute for Solid State Physics and Optics (HU), HUN-REN Wigner Research Centre for Physics (HU), HUN-REN Research Centre for Natural Sciences (HU), University of Latvia (LV)
Helmholtz-Gemeinschaft
Openalex Percentile: Top 98%
Radioactive element chemistry and processing
DOIOpen Access PDFOpenAlex
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