Ionic transport and atomic structure of AgI-HgS-GeS2 glasses

Zaiter, Rayan; Kassem, Mohammad; Fontanari, Daniele; Cuisset, Arnaud; Benmore, Chris J.; Bychkov, Eugene

doi:10.1515/pac-2019-0103

Title: Ionic transport and atomic structure of AgI-HgS-GeS₂ glasses

Journal Article · Thu Feb 28 00:00:00 EST 2019 · Pure and Applied Chemistry

DOI:https://doi.org/10.1515/pac-2019-0103· OSTI ID:1579950

Zaiter, Rayan ^[1]; Kassem, Mohammad ^[1]; Fontanari, Daniele ^[1]; Cuisset, Arnaud ^[1]; Benmore, Chris J. ^[2]; Bychkov, Eugene ^[1]

Univ. du Littoral Cote d'Opale, Dunkerque (France)
Argonne National Lab. (ANL), Argonne, IL (United States)

Quasi-ternary (AgI)_x(HgS)_0.5–x/2(GeS₂)_0.5–x/2 glasses, 10^–4≤x≤0.6 were studied over a wide composition range covering nearly 4 orders of magnitude in the mobile cation content. The glasses show a remarkable increase of the ionic conductivity by 12 orders of magnitude and exhibit two drastically different ion transport regimes: (i) a power-law critical percolation at x≲0.04, and (ii) a modifier-controlled conductivity, exponentially dependent on x≳0.1. Using Raman spectroscopy and high-energy X-ray diffraction supported by DFT modelling of the Raman spectra we show that the glass network is essentially formed by corner-sharing CS-GeS_4/2 tetrahedra. Mercury sulfide in glasses is dimorphic. The majority of Hg species (70% at x<0.2) exist as two-fold coordinated (HgS_2/2)_n chains. Silver species have mixed (2I+2S) tetrahedral environment forming either edge–sharing ES-Ag₂I₂S_4/2 dimers or corner-sharing (CS-AgI_2/2S_2/2)_n chains. Here, the relationship between the ionic transport and atomic structure of the glasses is discussed.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Agence Nationale de la recherche (ANR); European Regional Development Fund (ERDF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1579950

Journal Information:: Pure and Applied Chemistry, Vol. 91, Issue 11; ISSN 0033-4545

Publisher:: IUPACCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (35)

Correlation between Free Volume and Ionic Conductivity in Fast Ion Conducting Glasses Swenson, J.; Börjesson, L. Physical Review Letters, Vol. 77, Issue 17 https://doi.org/10.1103/PhysRevLett.77.3569	journal	October 1996
The role of databases in support of computational chemistry calculations Feller, David Journal of Computational Chemistry, Vol. 17, Issue 13 https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P	journal	October 1996
Area detector corrections for high quality synchrotron X-ray structure factor measurements Skinner, Lawrie B.; Benmore, Chris J.; Parise, John B. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 662, Issue 1 https://doi.org/10.1016/j.nima.2011.09.031	journal	January 2012
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
121-Sb Mössbauer study of insulating and ion-conducting antimony chalcogenide-based glasses Bychkov, E.; Wortmann, G. Journal of Non-Crystalline Solids, Vol. 159, Issue 1-2 https://doi.org/10.1016/0022-3093(93)91293-C	journal	June 1993
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Formation region and characterization of superionic conducting glasses in the systems AgIAg2OMxOy Minami, Tsutomu; Imazawa, Kazuhiro; Tanaka, Masami Journal of Non-Crystalline Solids, Vol. 42, Issue 1-3 https://doi.org/10.1016/0022-3093(80)90045-9	journal	October 1980
Vibrational modes and structure of (AgI)x (GeS1.5)100−x chalcohalide glasses Petkova, T.; Monchev, B.; Kostadinova, O. Journal of Non-Crystalline Solids, Vol. 355, Issue 37-42 https://doi.org/10.1016/j.jnoncrysol.2009.04.065	journal	October 2009
Unraveling the atomic structure of Ge-rich sulfide glasses Bytchkov, Aleksei; Cuello, Gabriel J.; Kohara, Shinji Physical Chemistry Chemical Physics, Vol. 15, Issue 22 https://doi.org/10.1039/c3cp50536g	journal	January 2013
Percolation transition in Ag-doped germanium chalcogenide-based glasses: conductivity and silver diffusion results Bychkov, E.; Tsegelnik, V.; Vlasov, Yu. Journal of Non-Crystalline Solids, Vol. 208, Issue 1-2 https://doi.org/10.1016/S0022-3093(96)00496-6	journal	November 1996
Synthesis, Crystal Structure and Thermal Properties of Silver(I) Bromide Ethylenediamine Coordination Polymers Näther, Christian; Beck, Andreas Zeitschrift für Naturforschung B, Vol. 59, Issue 9 https://doi.org/10.1515/znb-2004-0908	journal	September 2004
Tl2S-GeS-GeS2 system: Glass formation, macroscopic properties, and charge transport Bokova, M.; Paraskiva, A.; Kassem, M. Journal of Alloys and Compounds, Vol. 777 https://doi.org/10.1016/j.jallcom.2018.10.375	journal	March 2019
Resonant Raman effect in cinnabar Imaino, W.; Simpson, C. T.; Becker, W. M. Physical Review B, Vol. 21, Issue 2 https://doi.org/10.1103/PhysRevB.21.634	journal	January 1980
Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI) ₂ Ag ₃ SbS ₃ Nilges, Tom; Reiser, Sara; Hong, Jung Hoon Phys. Chem. Chem. Phys., Vol. 4, Issue 23 https://doi.org/10.1039/B203556A	journal	January 2002
Mercury thioarsenate glasses: a hybrid chain/pyramidal network Kassem, Mohammad; Khaoulani, Sohayb; Cuisset, Arnaud RSC Adv., Vol. 4, Issue 90 https://doi.org/10.1039/C4RA07811J	journal	January 2014
The Crystallography of Silver Sulfide, Ag ₂ S Frueh, Alfred J. Zeitschrift für Kristallographie, Vol. 110, Issue 1-6 https://doi.org/10.1524/zkri.1958.110.1-6.136	journal	January 1958
Superionic and ion-conducting chalcogenide glasses: Transport regimes and structural features Bychkov, E. Solid State Ionics, Vol. 180, Issue 6-8 https://doi.org/10.1016/j.ssi.2008.09.013	journal	May 2009
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems Le Roux, Sébastien; Jund, Philippe Computational Materials Science, Vol. 49, Issue 1 https://doi.org/10.1016/j.commatsci.2010.04.023	journal	June 2010
Similarity of structure properties of Hg1− x Mnx S and Cd1 − x Mnx S (structure properties of HgMnS and CdMnS) Rodic, D.; Spasojevic, V.; Bajorek, A. Journal of Magnetism and Magnetic Materials, Vol. 152, Issue 1-2 https://doi.org/10.1016/0304-8853(95)00435-1	journal	January 1996
Lattice Vibrations in Trigonal HgS Zallen, R.; Lucovsky, G.; Taylor, W. Physical Review B, Vol. 1, Issue 10 https://doi.org/10.1103/PhysRevB.1.4058	journal	May 1970
Über Münzmetall-Quecksilber-Chalkogenidhalogenide. III Zur Kristallstruktur von Ag2HgSI2 Keller, Hans-Lothar; Wimbert, Lars Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 1213 https://doi.org/10.1002/zaac.200300238	journal	January 2003
Mixed cation effect in chalcogenide glasses ${Rb}_{2} {S - A g}_{2} {S - G e S}_{2}$ Rau, C.; Armand, P.; Pradel, A. Physical Review B, Vol. 63, Issue 18 https://doi.org/10.1103/PhysRevB.63.184204	journal	April 2001
Neutron diffraction by germania, silica and radiation-damaged silica glasses Lorch, E. Journal of Physics C: Solid State Physics, Vol. 2, Issue 2 https://doi.org/10.1088/0022-3719/2/2/305	journal	February 1969
Über Münzmetall-Quecksilber-Chalkogenidhalogenide. V1) Solvothermalsynthese und Kristallstruktur der Hochtemperatur-Modifikation von AgHgSI Beck, Johannes; Keller, Hans-Lothar; Rompel, Matthias Zeitschrift für anorganische und allgemeine Chemie, Vol. 630, Issue 7 https://doi.org/10.1002/zaac.200400083	journal	July 2004
Structural study of GeS 2 glass: Reverse Monte Carlo modelling for edge-sharing tetrahedral network Itoh, Keiji Journal of Physics and Chemistry of Solids, Vol. 103 https://doi.org/10.1016/j.jpcs.2016.12.016	journal	April 2017
Mercury Sulfide Dimorphism in Thioarsenate Glasses Kassem, M.; Sokolov, A.; Cuisset, A. The Journal of Physical Chemistry B, Vol. 120, Issue 23 https://doi.org/10.1021/acs.jpcb.6b03382	journal	May 2016
Darstellung und Kristallstruktur von AgTeI Schnieders, F.; Böttcher, P. Zeitschrift für Kristallographie, Vol. 210, Issue 5 https://doi.org/10.1524/zkri.1995.210.5.323	journal	January 1995
A New Method for Producing Low-electrical-resistivity Patterns in Insulating Chalcogenide Glasses Sakuma, Hiraku; Shimizu, Isamu; Kokado, Hiroshi Bulletin of the Chemical Society of Japan, Vol. 44, Issue 6 https://doi.org/10.1246/bcsj.44.1723	journal	June 1971
Lead Detection in Industrial Atmospheric Particles Milochova, Mariana; Bychkov, Eugene Journal of the Physical Society of Japan, Vol. 79, Issue Suppl.A https://doi.org/10.1143/JPSJS.79SA.173	journal	January 2010
Investigations on glasses in the Sb2S3Agl system Sun, Hong Wei; Tanguy, Bernard; Reau, Jean-Maurice Journal of Non-Crystalline Solids, Vol. 99, Issue 2-3 https://doi.org/10.1016/0022-3093(88)90432-2	journal	February 1988
Ionic transport in AgI-HgS-As ₂ S ₃ glasses: Critical percolation and modifier-controlled domains Kassem, Mohammad; Khaoulani, Sohayb; Bychkov, Eugene Journal of the American Ceramic Society, Vol. 101, Issue 6 https://doi.org/10.1111/jace.15414	journal	January 2018
Structure and Ionic Conduction in ${(AgI)}_{x} {(AgP O_{3})}_{1 - x}$ Glasses Wicks, J. D.; Börjesson, L.; Bushnell-Wye, G. Physical Review Letters, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevLett.74.726	journal	January 1995
Spatially resolved Raman analysis of laser induced refractive index variation in chalcogenide glass Masselin, Pascal; Le Coq, David; Cuisset, Arnaud Optical Materials Express, Vol. 2, Issue 12 https://doi.org/10.1364/OME.2.001768	journal	January 2012
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996

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Title: Ionic transport and atomic structure of AgI-HgS-GeS2 glasses

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Title: Ionic transport and atomic structure of AgI-HgS-GeS₂ glasses