Journal Article

PUBDB-2023-07613

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Short range order of glassy KSb$_5$S$_8$ by diffraction, EXAFS, vibrational spectroscopy and DFT calculations

Jovari, P. (Corresponding author)Extern* ; Chrissanthopoulos, A. ; Andrikopoulos, K. S. ; Pethes, I. ; Kaban, I.Extern* ; Kohara, S. ; Beuneu, B. ; Yannopoulos, S. N.Extern*

2023
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.jnoncrysol.2023.122461  doi:10.3204/PUBDB-2023-07613

Abstract: We report on a detailed experimental and simulation study of the short- and medium-range order of a potential phase change material – glassy KSb$_5$S$_8$. On the experimental side, diffraction techniques and EXAFS have been employed to record accurate structural data. Structural models have been generated by fitting multiple datasets simultaneously with the reverse Monte Carlo simulation technique. In addition, density functional theory was employed to study the structure and vibrational modes of selected clusters, representative of the glass structure. Unconstrained RMC simulation runs revealed that the average Sb-S coordination number is 3.18 ± 0.2, thus Sb is mostly threefold coordinated in the glassy state. The fraction of edge and corner sharing SbSn polyhedra and distribution of bridging S atoms (Q$^n$ distribution) have also been obtained. Distribution of bridging S atoms around Sb is similar in the crystalline and glassy states. DFT calculations assisted in the identification of a Raman mode at ∼468 cm$< {−1}$, assigned to hypervalent bonding (quasi-tetrahedral units) in the glass structure.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 899 - ohne Topic (POF4-899) (POF4-899)

Experiment(s):

1. DORIS Beamline BW5 (DORIS III)

Appears in the scientific report 2023

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Web of Science Core Collection

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