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Nilges, Tom ; Pfitzner, Arno

A structural differentiation of quaternary copper argyrodites: Structure – Property relations of high temperature ion conductors

Nilges, Tom and Pfitzner, Arno (2005) A structural differentiation of quaternary copper argyrodites: Structure – Property relations of high temperature ion conductors. Zeitschrift für Kristallographie – New Crystal Structures (220), pp. 281-294.

Date of publication of this fulltext: 23 Dec 2009 11:27
Article
DOI to cite this document: 10.5283/epub.11740


Abstract

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 ...

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.



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Details

Item typeArticle
Journal or Publication TitleZeitschrift für Kristallographie – New Crystal Structures
Publisher:WALTER DE GRUYTER GMBH
Place of Publication:BERLIN
Number of Issue or Book Chapter:220
Page Range:pp. 281-294
Date2005
InstitutionsChemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Identification Number
ValueType
10.1524/zkri.220.2.281.59142DOI
KeywordsCRYSTAL-STRUCTURE; PHASE; CU6PS5BR; RAMAN; copper argyrodites; anharmonic refinements; ion conductors; powder diffraction structure analysis; X-ray diffraction
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgUnknown
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-117400
Item ID11740

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