Nilges, Tom and Pfitzner, Arno (2005) A structural differentiation of quaternary copper argyrodites: Structure - property relations of high temperature ion conductors. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 220 (2-3). pp. 281-294. ISSN 0044-2968,
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The crystal structures of 12 argyrodite type copper compounds with the general formula Cu((12-n))B(n+)Q(6-y)(2-)X(y)(-) (B = P, As, Si, Ge; Q = S, Se; X = Cl, Br, I) were refined. The positions of the copper atoms were refined by using a non-harmonic approach. All polymorphic argyrodites were investigated in their cubic high temperature modification crystallizing in spacegroup F (4) over bar 3m (No. 216). A comprehensible way to describe the complex structures was developed based on a topological description of the rigid anion- and B-cation substructure as an arrangement of Frank-Kasper polyhedra. An analysis of the joint probability density function and of the one particle potentials for the copper atoms was performed to get a detailed insight in the copper distribution in these argyrodites. They can be divided into four types based on their different distribution of copper. This classification corresponds to the physical properties of the argyrodites, especially to their ionic conductivities, which show a significant dependence on the composition.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRYSTAL-STRUCTURE; PHASE; CU6PS5BR; RAMAN; copper argyrodites; anharmonic refinements; ion conductors; powder diffraction structure analysis; X-ray diffraction |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 21 Jun 2021 07:35 |
| Last Modified: | 21 Jun 2021 07:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/36853 |
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