Structure Determination in a New Class of Amorphous Cluster Compounds with Extreme Nonlinear Optical Properties

Wolf-Christian Pilgrim, Jens R. Stellhorn, Benjamin D. Klee, Jonathan Link Vasco, Benedict Paulus, Anita Zeidler, Shinya Hosokawa, Shinjiro Hayakawa, Stefanie Dehnen

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The microscopic structure of two new infrared-driven amorphous white light generators, namely [(PhSn)4S6] and [(CpSn)4S6] and a related amorphous material [(NpSn)4S6], showing 2nd harmonics generation instead, were explored by X-ray and neutron diffraction, EXAFS and Reverse Monte Carlo simulations to explore relations between their extreme nonlinear optical behavior and microscopic structural properties. The current state of research is reported and experimental and simulation results are discussed. The prominent observation is that the molecular units are distorted in the WLG materials which seems not to be the case for the 2nd harmonics generator. Associated is the formation of a net of similarly spaced intra- and intermolecular sulfur atoms which is interpreted as a vibrational network that could explain the high receptivity of the material for infrared radiation. It is also found that the molecules arrange in chains with staggered configuration regarding the arrangement of the organic ligands.

Original languageEnglish
Article number091004
Number of pages11
JournalJournal of the Physical Society of Japan
Issue number9
Publication statusPublished - 15 Sept 2022

Bibliographical note

We express our gratitude for funding by the German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), Grant No. 398143140, related to the Research Unit FOR 2824. The authors also acknowledge Dr. Gabriel Cuello and Dr. Henry Fischer for their support in the neutron scattering experiment at D4C54) of the Institute Laue–Langevin (ILL) in Grenoble (experiment No. 6-05-1019). We also acknowledge the great working conditions and support of the following large-scale facilities: German Electron Synchrotron (Deutsche Elektronen-Synchrotron, DESY, a member of the Helmholtz Association HGF), beamlines P65 (proposal ID I-20190122), P02.1 (proposal ID RAt-20010143), and the HiSOR facility of the Hiroshima Synchrotron Radiation Center (BL-11, proposal No. 20AG034).

ASJC Scopus subject areas

  • General Physics and Astronomy


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