Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB6

Bergner, C.; Grin, Y.; Wagner, F.R.

doi:10.1107/S2053273323002644

Acta Crystallographica Section A
Acta Crystallographica
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Figure 10
Resolution-dependent all-ED distributions $[S_{n,{\rm{val}}}^\circ ({\bf{r}} )]$ in CaB₆ from val-ED synthesis [equation (19)

] for each resolution indicated using method Lan1D. (a)–(c) employing exponent p = 1.0; (d)–(f) p = 2.75. The molecular graphs with b.c.p.'s (green), r.c.p.'s (blue) and c.c.p.'s (black) are shown; isolines are drawn at intervals of 0.01 e⁻ bohr⁻³. Note that the topology of (d) is substantially different from all the other ones: there is an NNM at the octahedron centre, and b.c.p.(B–B_endo) and r.c.p.(B₃) are missing.

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ISSN: 2053-2733

Volume 79| Part 3| May 2023| Pages 246-272

https://doi.org/10.1107/S2053273323002644

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