Cation and anion distribution in the new sulfide chloride AgInSCl2 with cation-deficient spinel structure
A new sulfide chloride with a chemical composition of AgInSCl2 was synthesized using a procedure of ball-milling followed by annealing at elevated temperatures. X-Ray diffraction experiments show the reflection pattern of a spinel type structure, which is supported by Rietveld refinement. The stoichiometry indicates a cation-deficient spinel structure with different possible cation occupations and distributions on the two cation positions 8b and 16c. Rietveld refinement suggests a fully occupied position 16c and an underoccupied position 8b. Due to identical electron configurations neither the cations Ag+ and In3+ can be distinguished with X-Ray diffraction experiments, nor the anions S2¿ and Cl¿. Neutron scattering experiments are therefore necessary to unravel not only the distribution of silver and indium on the cation positions, but also the distribution of sulfide and chloride on the anion position 32e. In addition to the proposed experiment, quantum-chemical calculations in cooperation with the group of Thomas Bredow (Bonn) are planned.
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The recommended format for citing this dataset in a research publication is in the following format:
REMY-SPECKMANN Ina and SAVVIN Stanislav. (2021). Cation and anion distribution in the new sulfide chloride AgInSCl2 with cation-deficient spinel structure. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.EASY-766
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