10.1021/acs.inorgchem.6b00300.s002 Hongping Wu Hongping Wu Xin Su Xin Su Shujuan Han Shujuan Han Zhihua Yang Zhihua Yang Shilie Pan Shilie Pan Effect of the [Ba<sub>2</sub>BO<sub>3</sub>F]<sub>∞</sub> Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn<sub>2</sub>B<sub>2</sub>O<sub>6</sub>·<i>n</i>Ba<sub>2</sub>BO<sub>3</sub>F (<i>n</i> = 0, 1, 2) American Chemical Society 2016 BaZn 2 B 2 O 6 space group Pnma Ba 5 Zn 2 B 4 O 12 F 2 zincoborate fluorides formula UV Ba 2 BO 3 F Ba 3 Zn 2 B 3 O 9 F IR band gaps 2016-04-27 16:18:44 Dataset https://acs.figshare.com/articles/dataset/Effect_of_the_Ba_sub_2_sub_BO_sub_3_sub_F_sub_sub_Layer_on_the_Band_Gap_Synthesis_Characterization_and_Theoretical_Studies_of_BaZn_sub_2_sub_B_sub_2_sub_O_sub_6_sub_i_n_i_Ba_sub_2_sub_BO_sub_3_sub_F_i_n_i_0_1_2_/3203833 Two new zincoborate fluorides with the common formula BaZn<sub>2</sub>B<sub>2</sub>O<sub>6</sub>·<i>n</i>Ba<sub>2</sub>BO<sub>3</sub>F (<i>n</i> = 1, 2) have been successfully synthesized for the relationship study between the band gaps and crystal structures in zinc-containing borate fluorides. Ba<sub>3</sub>Zn<sub>2</sub>B<sub>3</sub>O<sub>9</sub>F with <i>n</i> = 1 in the common formula belongs to the orthorhombic space group <i>Pnma</i> (No. 20), and Ba<sub>5</sub>Zn<sub>2</sub>B<sub>4</sub>O<sub>12</sub>F<sub>2</sub> with <i>n</i> = 2 in the common formula crystallizes in the monoclinic space group <i>C</i>2/<i>c</i> (No. 62). They can both be seen as compounds with the <i>n</i>[Ba<sub>2</sub>BO<sub>3</sub>F]<sub>∞</sub> (<i>n</i> = 1 or 2) layer inserted in the structure of BaZn<sub>2</sub>B<sub>2</sub>O<sub>6</sub>. UV–vis–near-IR diffuse-reflectance spectra show that the band gaps of BaZn<sub>2</sub>B<sub>2</sub>O<sub>6</sub>·<i>n</i>Ba<sub>2</sub>BO<sub>3</sub>F (<i>n</i> = 0, 1, 2) gradually increase with more [Ba<sub>2</sub>BO<sub>3</sub>F]<sub>∞</sub> layers inserted. The first-principles calculation indicates that the inserted n­[Ba<sub>2</sub>BO<sub>3</sub>F]<sub>∞</sub> layers play a positive effect in increasing the band gaps of zincoborate fluorides. Furthermore, the IR spectra, thermal behaviors, and refractive indices of these compounds are also studied.