Crystal structure and charge transfer energy of the vaterite-type orthoborate YBO3:Eu

Crystal structure of the vaterite-type orthoborate YBO3 is investigated from the chemical bond viewpoint. Ligand-to-metal charge transfer energies of YBO3:Eu have been predicted based on the two probable space groups. The calculation of the charge transfer energy favors the structure suggested by Lin et. al. in which the YBO3 has the space group C2/c. Coordinating atoms of Y1 and Y2 in the crystal YBO3 with the space group C2/c are represented as following: