Pressure Dependence of Structural Behavior in the Polymorphs of Fe(PM–BiA)2(NCS)2

The pressure dependence of structural behavior in the orthorhombic (<i>Pccn</i>, PI) and monoclinic (<i>P2</i><sub>1</sub>/<i>c</i>, PII) polymorphs of the compound [Fe(PM-BiA)<sub>2</sub>(NCS)<sub>2</sub>], where PM-BiA = (N-(2'-pyridylmethylene)-4-amino-bi-pheynyl), is studied with synchrotron single-crystal X-ray diffraction and vibrational spectroscopy. Both polymorphs are stable up to ∼1.5 GPa, with a spin state transition occurring only in polymorph PII under hydrostatic conditions as documented by single-crystal synchrotron diffraction. The diffraction data also provide evidence of the formation of superstructures for both PI, with a doubled <i>c</i> axis, and PII, with a doubled <i>b</i> axis, on applying pressures above 2 GPa. The LS and HS states seem to coexist at high-pressures for both polymorphs studied with synchrotron infrared spectroscopy at quasi-hydrostatic conditions. Such results indicate that the occurrence of spin-crossover transformations in [Fe(PM-BiA)<sub>2</sub>(NCS)<sub>2</sub>] might strongly depend on the stress in the sample.

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Publication Details

Journal
Molecules
Published
2025-06-19
DOI
https://doi.org/10.3390/molecules30122651
Primary Topic
Magnetism in coordination complexes
Type
article
Field-Weighted Citation Impact
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article

Pressure Dependence of Structural Behavior in the Polymorphs of Fe(PM–BiA)2(NCS)2

Yao Cheng, Biliana Gasharova, Carsten Paulmann, C.J. McMonagle et al.
Molecules
Magnetism in coordination complexes
article

Pressure Dependence of Structural Behavior in the Polymorphs of Fe(PM–BiA)2(NCS)2

Yao Cheng, Biliana Gasharova, Carsten Paulmann, C.J. McMonagle, Andrzej Grzechnik, Karen Friese, J. Voigt, Francesco Capitani, Manuel Angst, J. Perßon, Pulkit Prakash, Ji Qi, Dmitry Chernyshov, Hend Shahed, Yves‐Laurent Mathis
article en

Abstract

The pressure dependence of structural behavior in the orthorhombic (<i>Pccn</i>, PI) and monoclinic (<i>P2</i><sub>1</sub>/<i>c</i>, PII) polymorphs of the compound [Fe(PM-BiA)<sub>2</sub>(NCS)<sub>2</sub>], where PM-BiA = (N-(2'-pyridylmethylene)-4-amino-bi-pheynyl), is studied with synchrotron single-crystal X-ray diffraction and vibrational spectroscopy. Both polymorphs are stable up to ∼1.5 GPa, with a spin state transition occurring only in polymorph PII under hydrostatic conditions as documented by single-crystal synchrotron diffraction. The diffraction data also provide evidence of the formation of superstructures for both PI, with a doubled <i>c</i> axis, and PII, with a doubled <i>b</i> axis, on applying pressures above 2 GPa. The LS and HS states seem to coexist at high-pressures for both polymorphs studied with synchrotron infrared spectroscopy at quasi-hydrostatic conditions. Such results indicate that the occurrence of spin-crossover transformations in [Fe(PM-BiA)<sub>2</sub>(NCS)<sub>2</sub>] might strongly depend on the stress in the sample.

MoleculesVol. 30(12)
Karlsruhe Institute of Technology (DE), Universität Hamburg (DE), Forschungszentrum Jülich (DE), Synchrotron soleil (FR), European Synchrotron Radiation Facility (FR), Museum am Rothenbaum (DE), RWTH Aachen University (DE)
RWTH Aachen University
Openalex Percentile: Top 92%
Magnetism in coordination complexes
DOIOpen Access PDFOpenAlex
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