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 1
(a) Crystal structure of CaB₆ (space group $[Pm\bar 3m]$ ); unit-cell box is shown by black lines, B—B bonds by grey lines. (b) Reference ED and (c) reference ED Laplacian distributions of CaB₆ in the (200) and (110) planes with molecular graph; Γ_i (rank, signature) enumerates and classifies the crystallographically independent ED critical points; ED isoline steps at 0.01 e⁻ bohr⁻³, ED Laplacian isoline steps of 0.05 e⁻ bohr⁻⁵.

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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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