A computer-assisted material design system (CAMDS) based on anionic group t
heory and its effectiveness in the search for new nonlinear optical crystal
s are described. CAMDS provides useful guidance through prior evaluation of
the optical properties of the target compounds. The Figure shows the (Al3B
3O6)(infinity) network structure of BABO (BaAl2B2O7), one of the compounds
developed via this approach.