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

doi:10.1021/acs.cgd.4c01457

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

2025-02-04

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Džonatans Miks Melgalvis

DOI：10.1021/acs.cgd.4c01457

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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(sigma 10 sigma 3)00 with the modulation wavevector q = -0.7394(7)a & lowast; +0.9390(8)c & lowast; . 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.

Keywords:

THERMAL-DECOMPOSITION

MOSSBAUER

COMPLEXES

IRON

UREA

COORDINATION

CRYSTALS

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

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