Penta-coordinated or -valent: the nature of the chemical bond of some Ti-C-Al compounds

These folders contain the raw date which were used to prepare the above publication.
The zipfiles entitles compound-1.zip, compound-2.zip, and compound-3.zip contain the data for the computed compounds of the main publication. Please refer to that for further details. The zip-file xray.zip contains the original cif-file for convenience.