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@ARTICLE{Wang:613737,
      author       = {Wang, Bihan and Pakhomova, Anna and Khandarkhaeva, Saiana
                      and Pillaca, Mirtha and Gille, Peter and Ren, Zhe and
                      Lapkin, Dmitrii and Assalauova, Dameli and Alexeev, Pavel
                      and Sergeev, Ilya and Kulkarni, Satishkumar and Weng,
                      Tsu-Chien and Sprung, Michael and Liermann, Hanns-Peter and
                      Vartaniants, Ivan and Glazyrin, Konstantin},
      title        = {{R}esolving the pressure induced ‘self-insertion’ in
                      skutterudite {C}o{S}b3},
      journal      = {Journal of alloys and compounds},
      volume       = {1017},
      issn         = {0925-8388},
      address      = {Lausanne},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2024-05625},
      pages        = {179020},
      year         = {2025},
      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.},
      cin          = {DOOR ; HAS-User / FS-PETRA-D / FS-PET-S / FS-NL / FS-PS},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-D-20210408 /
                      I:(DE-H253)FS-PET-S-20190712 / I:(DE-H253)FS-NL-20120731 /
                      I:(DE-H253)FS-PS-20131107},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3},
      experiment   = {EXP:(DE-H253)P-P02.2-20150101 /
                      EXP:(DE-H253)Nanolab-01-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001426750500001},
      doi          = {10.1016/j.jallcom.2025.179020},
      url          = {https://bib-pubdb1.desy.de/record/613737},
}