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Leitl, Michael ; Pfitzner, Arno ; Bindi, Luca

Preferred ion diffusion pathways and activation energies for silver in the crystal structure of stephanite, Ag₅SbS₄

Leitl, Michael, Pfitzner, Arno und Bindi, Luca (2009) Preferred ion diffusion pathways and activation energies for silver in the crystal structure of stephanite, Ag₅SbS₄. Mineralogical Magazine (73), S. 17-26.

Veröffentlichungsdatum dieses Volltextes: 23 Dez 2009 11:37
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.11841


Zusammenfassung

The crystal structure of stephanite from the type locality, Freiberg District, Saxony, Germany, was refined in the space group Cmc2(1), up to a final R index of 0.0427. Unit-cell parameters are: a 7.8329(6) angstrom, b 1 2.458(1) angstrom, c 8.5272(7) angstrom, V 832.1(1) angstrom(3); Z = 4. The previously reported structural model is confirmed, hilt a higher-precision refinement was achieved ...

The crystal structure of stephanite from the type locality, Freiberg District, Saxony, Germany, was refined in the space group Cmc2(1), up to a final R index of 0.0427. Unit-cell parameters are: a 7.8329(6) angstrom, b 1 2.458(1) angstrom, c 8.5272(7) angstrom, V 832.1(1) angstrom(3); Z = 4. The previously reported structural model is confirmed, hilt a higher-precision refinement was achieved herein by the introduction of third-order non-harmonic Gram-Charlier tensors for one Ag atom. In the structure of stephanite, Sb forms isolated SbS3 pyramids, which typically occur in sulphosalts, and Ag occupies sites with coordination ranging from triangular to almost tetrahedral. Both the Sb-S and Ag-S bond distances closely match the values commonly observed in the structures of other Ag sulphosalts and sulphides. The use of non-harmonic parameters for Ag allowed a better description of the electron density related to Ag, which is usually difficult to refine in good ionic conductors. A careful analysis of the energy barriers between the Ag sites defines preferred ion-diffusion pathways within the crystal structure of stephanite. The diffusion of Ag ions occurs preferentially along the sites Ag1 and Ag2, giving rise to two-dimensional nets of Ag atoms in which the ion conduction probably takes place.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftMineralogical Magazine
Verlag:MINERALOGICAL SOC
Ort der Veröffentlichung:TWICKENHAM
Nummer des Zeitschriftenheftes oder des Kapitels:73
Seitenbereich:S. 17-26
Datum2009
InstitutionenChemie und Pharmazie > Institut für Anorganische Chemie > Lehrstuhl Prof. Dr. Arno Pfitzner
Identifikationsnummer
WertTyp
10.1180/minmag.2009.073.1.17DOI
Stichwörter / KeywordsX-RAY-DIFFRACTION; PHASE-TRANSITIONS; TEMPERATURE-DEPENDENCE; SILVER DISTRIBUTION; DISORDER; K3NDSI6O15-CENTER-DOT-XH(2)O; ANTIMONPEARCEITE; CONDUCTIVITY; FORMALISMS; POLYBASITE; stephanite; crystal-structure refinement; non-harmonic approach; Ag; diffusion pathway; ionic conductivity
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenUnbekannt / Keine Angabe
URN der UB Regensburgurn:nbn:de:bvb:355-epub-118414
Dokumenten-ID11841

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