Structural analysis of AlF3‒CaF2‒YF3 glass by diffraction methods

The structure of a ternary 40AlF₃ · 20YF₃ · 40CaF₂ glass (AYC glass) was examined by a combination of X-ray and neutron diffraction analysis and molecular dynamics simulations. The comparison with the structure of 40AlF₃ · 20BaF₂ · 40CaF₂ glass (ABC glass) [T. Nanba et al., Mater. Sci. Forum 32&33 (1988) 385] indicated that the network structures of both glasses were similar to each other, with AlF₆ octahedra joining at their corners to form chains with branches. Although AlF₇ polyhedra were not found in ABC glass, they existed in AYC glass, as one third of the AlF₆ octahedra, and these polyhedra were distorted due to the presence of Y³⁺ ions.