抄録
To elucidate the detailed structure of bromide ions （Br） incorporation in sodium chloride （NaCl） crystals, NaCl crystals were prepared with higher incorporated concentrations of Br than conventional ones, and analyses of the Br's presence forms were conducted. Br incorporated NaCl crystals with the concentrations of Br atoms up to 7 % were prepared using a stirred vacuum evaporative crystallization apparatus. Through X-ray diffraction analysis, single-crystal X-ray diffraction analysis, and X-ray absorption fine structure analysis on these high Br incorporated NaCl crystals, we deduced that Br atoms were integrated into the NaCl crystal as substitution-type lattice defects, with Br atoms replacing chloride atoms in the crystal lattice. Additionally, stability calculations of Br arrangement structure in Br incorporated NaCl crystals were performed using first-principles calculations, revealing that the geometric arrangement of substituted Br has minimal impact on the stability of the crystal structure. Consequently, we concluded that there was no regularity in the arrangement of Br incorporated into NaCl crystals.
