GROSJEAN, Arnaud; NÉGRIER, Philippe; BORDET, Pierre; ETRILLARD, Céline; MONDIEIG, Denise; PÉCHEV, Stanislav; LEBRAUD, Eric; LÉTARD, Jean-François; GUIONNEAU, Philippe

doi:10.1002/ejic.201201121

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GROSJEAN, Arnaud
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

NÉGRIER, Philippe
Laboratoire Ondes et Matière d'Aquitaine [LOMA]

BORDET, Pierre
Matériaux, Rayonnements, Structure [NEEL - MRS]

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European Journal of Inorganic Chemistry. 2013, vol. 2013, n° 5-6, p. 796-802

Wiley-VCH Verlag

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The high-spin and low-spin crystal structures of [Fe(Htrz)2(trz)](BF4) (Htrz = 1H-1,2,4-triazole, trz- = deprotonated triazolato ligand) were determined and refined on the basis of X-ray diffraction data obtained from a high-quality crystalline powder. Noteworthy differences to the previously reported structural hypothesis are obtained, which includes a revision of the space group to orthorhombic Pnma. Notably, the distinction between the positions of the Htrz and the trz- ligand along the chains reveals their respective roles in the formation of direct interchain interactions. The latter are also mediated by the anions. In addition, the pair-distribution-function (PDF) method was applied to investigate the potential modification of the crystal structure by a reduction of the coherent-domain size from 50 nm to 10 nm. First, the PDF investigation confirms the validity of the crystal structures presented here. Furthermore, in a first approach, it reveals that the crystal structure description remains suitable for the whole range of coherent-domain sizes investigated.< Leer menos

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Powder X-ray diffraction

Spin crossover

Phase transitions

Iron

Polymers

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Crystal structures and spin crossover in the polymeric material [Fe(Htrz)2(trz)](BF4) including coherent-domain size reduction effects

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