Raman Spectral and Density Functional Theory Analyses of the CsB3O5 Melt Structure.

Melt structures are essential to understand a variety of crystal growth phenomena of alkali-metal triborates, but have not been fully explored. In this work, Raman spectroscopy, coupled with the density functional theory (DFT) method, has been used to solve the CsB3O5 (CBO) melt structure. When the CBO crystal melts, the extra-ring B4-Ø bonds (the B-Ø bonds of BØ4 groups, Ø = bridging oxygen atom) that connect two B3O3Ø4 rings (the basic boron-oxygen unit in the CBO crystal structure) break.