%0 Generic %A Wu, Hongping %A Su, Xin %A Han, Shujuan %A Yang, Zhihua %A Pan, Shilie %D 2016 %T Effect of the [Ba2BO3F] Layer on the Band Gap: Synthesis, Characterization, and Theoretical Studies of BaZn2B2O6·nBa2BO3F (n = 0, 1, 2) %U 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 %R 10.1021/acs.inorgchem.6b00300.s002 %2 https://ndownloader.figshare.com/files/5028745 %K BaZn 2 B 2 O 6 %K space group Pnma %K Ba 5 Zn 2 B 4 O 12 F 2 %K zincoborate fluorides %K formula %K UV %K Ba 2 BO 3 F %K Ba 3 Zn 2 B 3 O 9 F %K IR %K band gaps %X Two new zincoborate fluorides with the common formula BaZn2B2O6·nBa2BO3F (n = 1, 2) have been successfully synthesized for the relationship study between the band gaps and crystal structures in zinc-containing borate fluorides. Ba3Zn2B3O9F with n = 1 in the common formula belongs to the orthorhombic space group Pnma (No. 20), and Ba5Zn2B4O12F2 with n = 2 in the common formula crystallizes in the monoclinic space group C2/c (No. 62). They can both be seen as compounds with the n[Ba2BO3F] (n = 1 or 2) layer inserted in the structure of BaZn2B2O6. UV–vis–near-IR diffuse-reflectance spectra show that the band gaps of BaZn2B2O6·nBa2BO3F (n = 0, 1, 2) gradually increase with more [Ba2BO3F] layers inserted. The first-principles calculation indicates that the inserted n­[Ba2BO3F] 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. %I ACS Publications