A high dimensional oxysulfide built from large iron-based clusters with partial charge-ordering.

Batoul Almoussawi Angel Moisés Arévalo-López Pardis Simon Houria Kabbour

Published in: Chemical communications (Cambridge, England) (2021)

Herein we report the original Ba10Fe7.75Zn5.25S18Si3O12 oxysulfide which crystallizes in a new structural type. Contrary to the usual oxychalcogenides, it crystallizes with a non-centrosymmetric 3D spatial network structure built from large magnetic clusters consisting of twelve (Fe2+/3+/Zn)S3O tetrahedra decorating a central Fe2+S6 octahedron and exhibiting a spin glass state.

Keyphrases

metal organic framework
heavy metals
room temperature
single molecule
density functional theory
molecularly imprinted
mass spectrometry
molecular dynamics