Download citation
Download citation
link to html
Synchrotron powder X-ray diffraction data are used to determine the core electron deformation of diamond. Core shell contraction inherently linked to covalent bond formation is observed in close correspondence with theoretical predictions. Accordingly, a precise and physically sound reconstruction of the electron density in diamond necessitates the use of an extended multipolar model, which abandons the assumption of an inert core. The present investigation is facilitated by negligible model bias in the extraction of structure factors, which is accomplished by simultaneous multipolar and Rietveld refinement accurately determining an atomic displacement parameter (ADP) of 0.00181 (1) Å2. The deconvolution of thermal motion is a critical step in experimental core electron polarization studies, and for diamond it is imperative to exploit the monatomic crystal structure by implementing Wilson plots in determination of the ADP. This empowers the electron-density analysis to precisely administer both the deconvolution of thermal motion and the employment of the extended multipolar model on an experimental basis.

Supporting information


Portable Document Format (PDF) file
Additional plots and structure factor tables


Rietveld powder data file (CIF format)
Synchrotron PXRD data used for the analysis

Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds