Structural study of Li2S-GeS2 glasses: Ge–S network and local environment of Li

Keiji Itoh

doi:10.1016/j.ssi.2022.115986

Structural study of Li₂S-GeS₂ glasses: Ge–S network and local environment of Li

Research output: Contribution to journal › Article › peer-review

Abstract

The static structures of (Li₂S)_x(GeS₂)_100-x glasses (x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Ge–S network is formed by linkages of GeS₄ tetrahedra. The three-dimensional structure models of Ge–S network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS₄ tetrahedra decreases as Li₂S content but its ratio to the number of connections between GeS₄ tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Ge–S network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.

Original language	English
Article number	115986
Journal	Solid State Ionics
Volume	383
DOIs	https://doi.org/10.1016/j.ssi.2022.115986
Publication status	Published - Oct 1 2022

Keywords

Atomic scale structure
Chalcogenide glasses
Neutron diffraction
X-ray diffraction

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1016/j.ssi.2022.115986

Cite this

@article{692c4b7b457d42c5a2bf88cf5a0197b9,

title = "Structural study of Li2S-GeS2 glasses: Ge–S network and local environment of Li",

abstract = "The static structures of (Li2S)x(GeS2)100-x glasses (x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Ge–S network is formed by linkages of GeS4 tetrahedra. The three-dimensional structure models of Ge–S network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS4 tetrahedra decreases as Li2S content but its ratio to the number of connections between GeS4 tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Ge–S network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.",

keywords = "Atomic scale structure, Chalcogenide glasses, Neutron diffraction, X-ray diffraction",

author = "Keiji Itoh",

note = "Funding Information: The synchrotron X-ray diffraction experiment was performed at the BL04B2 of SPring-8 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI). Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = oct,

day = "1",

doi = "10.1016/j.ssi.2022.115986",

language = "English",

volume = "383",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier",

}

TY - JOUR

T1 - Structural study of Li2S-GeS2 glasses

T2 - Ge–S network and local environment of Li

AU - Itoh, Keiji

N1 - Funding Information: The synchrotron X-ray diffraction experiment was performed at the BL04B2 of SPring-8 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI). Publisher Copyright: © 2022 Elsevier B.V.

PY - 2022/10/1

Y1 - 2022/10/1

N2 - The static structures of (Li2S)x(GeS2)100-x glasses (x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Ge–S network is formed by linkages of GeS4 tetrahedra. The three-dimensional structure models of Ge–S network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS4 tetrahedra decreases as Li2S content but its ratio to the number of connections between GeS4 tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Ge–S network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.

AB - The static structures of (Li2S)x(GeS2)100-x glasses (x = 0, 20, 30, 40 and 50) were investigated by using a combination of diffraction measurements and simulation techniques. The X-ray diffraction results show that the host Ge–S network is formed by linkages of GeS4 tetrahedra. The three-dimensional structure models of Ge–S network were generated by using the X-ray diffraction data and reverse Monte Carlo (RMC) simulation. The RMC models show that the number of edge-sharing GeS4 tetrahedra decreases as Li2S content but its ratio to the number of connections between GeS4 tetrahedra remains substantially constant irrespective of the composition. The Li ion sites in the Ge–S network structures were determined by molecular dynamics (MD) simulation with reference to the previously reported neutron diffraction data. The MD results show that each Li ion is located in a deformed octahedral site consisting of bridging and non-bridging sulphur atoms.

KW - Atomic scale structure

KW - Chalcogenide glasses

KW - Neutron diffraction

KW - X-ray diffraction

UR - http://www.scopus.com/inward/record.url?scp=85134521724&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85134521724&partnerID=8YFLogxK

U2 - 10.1016/j.ssi.2022.115986

DO - 10.1016/j.ssi.2022.115986

M3 - Article

AN - SCOPUS:85134521724

SN - 0167-2738

VL - 383

JO - Solid State Ionics

JF - Solid State Ionics

M1 - 115986

ER -