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Figure 6
Residual densities for advanced multipolar modelling of diamond based on (a) experimental and (b) theoretical structure factors to a resolution of (sinθ/λ)max = 1.70 Å−1. The isosurface plots and the left side of the contour plots highlight the fact that the assumption of an inert core in the standard HC model results in distinct residual discrepancies near the carbon sites. A correct reconstruction of the innermost CD deformation requires the flexible EHC model (right side). In both models the scale and the atomic displacement parameters are constrained to their true values. Isosurface plots are drawn at −0.06 e Å−3 and the contour plots employ a step width of 0.01 e Å−3, with positive levels in red, zero in black and negative in blue. Experimental Fobs are recovered from SPRXD data by multipolar Rietveld refinement. A complete account of this study is found in Bindzus et al. (2014BB9).

IUCrJ
Volume 1| Part 5| August 2014| Pages 267-280
ISSN: 2052-2525
doi:10.1107/S2052252514018570