%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