Journal Article

PUBDB-2024-05625

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Resolving the pressure induced ‘self-insertion’ in skutterudite CoSb3

Wang, B.XFEL.EU* ; Pakhomova, A.Extern* ; Khandarkhaeva, S.Extern* ; Pillaca, M. ; Gille, P. ; Ren, Z.Extern* ; Lapkin, D.XFEL.EU*DESY* ; Assalauova, D.Extern*XFEL.EU*DESY* ; Alexeev, P.CFEL*Extern*XFEL.EU* ; Sergeev, I.XFEL.EU*DESY* ; Kulkarni, S.DESY* ; Weng, T.-C.Extern*XFEL.EU* ; Sprung, M.XFEL.EU*DESY* ; Liermann, H.-P.XFEL.EU*DESY* ; Vartaniants, I.XFEL.EU*DESY* ; Glazyrin, K. (Corresponding author)XFEL.EU*DESY*

2025
Elsevier Lausanne

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Please use a persistent id in citations: doi:10.1016/j.jallcom.2025.179020  doi:10.3204/PUBDB-2024-05625

Abstract: CoSb3 belongs to the skutterudite family of compounds and serves as a crucial platform for the exploration of thermoelectric materials. Under compression it undergoes a ‘self-insertion’ isostructural transition resulting in a peculiar redistribution of large Sb atoms between different crystallographic sites. We conducted a comprehensive investigation of CoSb3 structural phase stability up to 70 GPa using single crystal material in the regimes of conventional single crystal X-ray diffraction and the X-ray scattering focused on measuring Bragg peak at high resolution (including elements of Bragg Coherent Diffraction Imaging). We explore the compression behavior of CoSb3 in three different pressure transmitting media (PTM) and address several important topics: influence of various PTMs and nonhydrostatic stresses on the strongly correlated system of CoSb3, including the ‘self-insertion’ crossover, phase stability of CoSb3, the compound’s polymorphism, its crystal chemistry, and its variation under pressure. Among other important observations, we track population of Sb atom within CoSb3 dodecahedral sites on compression, during the process of ‘self-insertion’, and on decompression. We detect that ‘self-insertion’ may not only reduce the compressibility, but also make it negative. Finally, but not the least, we report that the ‘self-insertion’ crossover is an important step preceding a previously unknown phase transformation from a cubic Im3 ̅ CoSb3 into a trigonal R3 ̅ occurring above 40 GPa, and discuss the distinctive behavior of CoSb3 phases and their structural frameworks.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-D (FS-PETRA-D)
3. Experimentebetreuung PETRA III (FS-PET-S)
4. Nanolab (FS-NL)
5. FS-Photon Science (FS-PS)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)

Experiment(s):

1. PETRA Beamline P02.2 (PETRA III)
2. DESY NanoLab: Sample Preparation

Appears in the scientific report 2025

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Database coverage:
; ; ; ; Article Processing Charges ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Ebsco Academic Search ; Essential Science Indicators ; Fees ; IF >= 10 ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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