Acta Crystallographica Section B

Structural Science

Volume 64, Part 1 (February 2008)

research papers

Acta Cryst. (2008). B64, 1-11 [ doi:10.1107/S0108768107059642 ]

Disorder in Ag₇GeSe₅I, a superionic conductor: temperature-dependent anharmonic structural study

S. Albert, S. Pillet, C. Lecomte, A. Pradel and M. Ribes

Abstract: A temperature-dependent structural investigation of the substituted argyrodite Ag₇GeSe₅I has been carried out on a single crystal from 15 to 475 K, in steps of 50 K, and correlated to its conductivity properties. The argyrodite crystallizes in a cubic cell with the $F\bar 43m$ space group. The crystal structure exhibits high static and dynamic disorder which has been efficiently accounted for using a combination of (i) Gram-Charlier development of the Debye-Waller factors for iodine and silver, and (ii) a split-atom model for Ag⁺ ions. An increased delocalization of the mobile d¹⁰ Ag⁺ cations with temperature has been clearly shown by the inspection of the joint probability-density functions; the corresponding diffusion pathways have been determined.

Keywords: argyrodite; superionic conductor; disorder; anharmonicity; silver-ion distribution.


	Structure factor file (CIF format) (16.6 kbytes) [ doi:10.1107/S0108768107059642/ck502915Ksup2.hkl ] Contains datablock 15K

	Structure factor file (CIF format) (10.9 kbytes) [ doi:10.1107/S0108768107059642/ck502950Ksup3.hkl ] Contains datablock 50K

	Structure factor file (CIF format) (13.5 kbytes) [ doi:10.1107/S0108768107059642/ck5029100Ksup4.hkl ] Contains datablock 100K

	Structure factor file (CIF format) (11.6 kbytes) [ doi:10.1107/S0108768107059642/ck5029150Ksup5.hkl ] Contains datablock 150K

	Structure factor file (CIF format) (16.2 kbytes) [ doi:10.1107/S0108768107059642/ck5029200Ksup6.hkl ] Contains datablock 200K

	Structure factor file (CIF format) (11.6 kbytes) [ doi:10.1107/S0108768107059642/ck5029250Ksup7.hkl ] Contains datablock 250K

	Structure factor file (CIF format) (10.7 kbytes) [ doi:10.1107/S0108768107059642/ck5029325Ksup8.hkl ] Contains datablock 325K

	Structure factor file (CIF format) (12.9 kbytes) [ doi:10.1107/S0108768107059642/ck5029375Ksup9.hkl ] Contains datablock 375K

	Structure factor file (CIF format) (10.9 kbytes) [ doi:10.1107/S0108768107059642/ck5029425Ksup10.hkl ] Contains datablock 425K

	Structure factor file (CIF format) (13.0 kbytes) [ doi:10.1107/S0108768107059642/ck5029475Ksup11.hkl ] Contains datablock 475K

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

Search: From to Advanced search