3D atomic structure determination with ultrashort-pulse MeV electron diffraction

Hennicke, V.; Hachmann, M.; Klar, P.B.; Reinke, P.Y.A.; Pakendorf, T.; Meyer, J.; Delsim-Hashemi, H.; Barthelmess, M.; Thekku Veedu, S.; Fischer, P.; Rodrigues, A.C.; Qelaj, A.; Tolstikova, A.; Yefanov, O.; Wernsmann, J.; Lemery, F.; Schubert, R.; de Diego, I.; Hayes, S.; Günther, S.; Falke, S.; Fröjd, E.; Mozzanica, A.; Palatinus, L.; Rossnagel, K.; Schmitt, B.; Chapman, H.N.; Leemans, W.; Flöttmann, K.; Meents, A.

doi:10.1107/S2052252526002782

Figure 4
TaS₂ structure as determined by MeV electron diffraction at REGAE. (a) TaS₂ layer structure viewed along the crystallographic a axis. (b) Octahedral coordination of the Ta atom by six sulfur atoms with thermal displacement parameters represented as ellipsoids. (c) Refined modulation displacement amplitudes of the Ta atom as a function of x_s4 and x_s5 analogous to the analysis by Spijkerman et al. (1997

). (d) Real-space representation of the modulated structure of ∼75 × 75 crystallographic unit cells showing the arrangement of star-shaped Ta clusters, each consisting of 13 tantalum atoms. Ta atoms separated by less than 3.4 Å are connected by lines. Sulfur atoms are omitted. (e) View of a single star-shaped 13-atom tantalum cluster together with the coordinating sulfur atoms viewed along c (top) and rotated by 90° about a (bottom).

IUCrJ

Volume 13| Part 3| May 2026| Pages 282-290

ISSN: 2052-2525

https://doi.org/10.1107/S2052252526002782

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