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.