Abstract
The previous systems of molecular single-, double-, and triple-bond self-consistent, additive covalent radii $R$(AB) $=$ $r$(A) $+$ $r$(B) are now completed with a fit for crystals, where both atoms are tetrahedrally coordinated. A self-consistent primary fit is carried out using elements such as Si and binary compounds such as GaAs or ZnS. Further checks involve also ternary compounds such as chalcopyrites, CuInS${}_{2}$, and the quaternary compounds Cu${}_{2}$ZnSnS${}_{4}$ and Cu${}_{2}$ZnSnSe${}_{4}$, the latter two with both kesterite and stannite structures. The input bond lengths $R$ are taken from experimental or theoretical data. For the 30 elements in the primary fit, the mean-square deviation of the predicted $R$(AB) values is only 0.67 pm for the 48 systems used. The results are compared to earlier radii by Pauling and Huggins [Z. Kristallogr. A 87, 205 (1934)] or by Van Vechten and Phillips [Phys. Rev. B 2, 2160 (1970)], and to the recent molecular covalent radii.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
