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Figure 7
[L({\bf r}) = -\nabla^{2}\rho({\bf r})] maps of (a) the intericosahedral (2c2e)-Bp–Bp bond and (b) the (3c2e)-Be–Be–Be bond in α-boron based on the experimental HCM refinement. Positive (solid red) and negative (dashed blue) contour lines are shown at levels of ±2 × 10n, ±4 × 10n and ±8 × 10n e Å−5 with n = ±3, ±2, ±1, 0. ρ(rc) and L(rc) values for selected bonds are given in units of e Å−3 and e Å−5, respectively. Reference values from DFT calculations by Fischer et al. (2021BB33) are indicated by square brackets; (c) resolution dependence of the bond length errors due to `core asphericity shifts' within the HCM. DFT data for referencing are taken from Fischer et al. (2021BB33) and data points at the highest resolution are matched. Experimental data from Fischer et al. (2021BB33) are shown for comparison.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 5| October 2022| Pages 1255-1266
https://doi.org/10.1107/S160057672200766X
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