Synthesis and Characterization of BEC-zeotype germanosilicates and
B-substituted zeolitic materials
Lei Shi a*, YubinYuan,a Na Zhang, a,b Sen Lin, c Tingting Yu,a Jikai Wang,a
a
Shandong Provincial KeyLaboratory of Fine Chemicals, Qilu University of Technology, Jinan,
250353, China
b
c
The test center of Inner Mongolia BaoTou Steel Union, Baotou 014000, China
College of Materials Science and Engineering, Qingdao University of Science & Technology, ,
Qingdao 266042, People’s China
*email: [email protected], phone: +86-18764168169,
SI Table 1 Atomic coordinates and equivalent isotropic displacement parameters for SiGe-BEC. U(eq)
is defined as one third of the trace of the orthogonalized Uij tensor.
x
y
z
U(eq)
Ge(1)
0.3793(1)
0.1209(1)
0.1145(1)
0.019(1)
Si(1)
0.3793(1)
0.1209(1)
0.1145(1)
0.019(1)
Ge(2)
0.3068(1)
0.3068(1)
0.2500
0.016(1)
Si(2)
0.3068(1)
0.3068(1)
0.2500
0.016(1)
Ge(3)
0.3761(2)
0.5
0.1177(2)
0.016(1)
Si(3)
0.3761(2)
0.5
0.1177(2)
0.016(1)
O(1)
0.5
0.1686(8)
0.1284(7)
0.043(3)
O(2)
0.3603(8)
0
0.1604(8)
0.048(3)
O(3)
0.3294(7)
0.1429(7)
0
0.040(3)
O(4)
0.3094(5)
0.1937(5)
0.1954(6)
0.047(2)
O(5)
0.3209(5)
0.398(5)
0.1677(6)
0.051(2)
O(6)
0.3514(11)
0.5
0
0.056(4)
O(7)
0.5
0.5
0.1389(9)
0.060(5)
F(1)
0.5
0
0
0.177(16)
SI Table 2 Bond lengths [Å] and angles [°] for SiGe-BEC.
Bond lengths[Å]
Angles [°]
Ge(1)-O(3)
1.662(4)
O(3)-Ge(1)-O(1)
113.1(4)
Ge(1)-O(1)
1.663(4)
O(3)-Ge(1)-O(4)
106.5(4)
Ge(1)-O(4)
1.670(7)
O(1)-Ge(1)-O(4)
102.6(4)
Ge(1)-O(2)
1.672(4)
O(3)-Ge(1)-O(2)
115.4(5)
Ge(2)-O(5)
1.599(7)
O(1)-Ge(1)-O(2)
115.4(5)
Ge(2)-O(5)#1
1.599(7)
O(4)-Ge(1)-O(2)
101.6(4)
Ge(2)-O(4)
1.611(6)
O(5)-Ge(2)-O(5)#1
107.4(5)
Ge(2)-O(4)#1
1.611(6)
O(5)-Ge(2)-O(4)
110.0(4)
Ge(3)-O(6)
1.585(4)
O(5)#1-Ge(2)-O(4)
112.9(4)
Ge(3)-O(7)
1.602(3)
O(5)-Ge(2)-O(4)#1
112.9(4)
Ge(3)-O(5)#2
1.617(6)
O(5)#1-Ge(2)-O(4)#1
110.0(4)
Ge(3)-O(5)
1.617(6)
O(4)-Ge(2)-O(4)#1
103.7(5)
O(1)-Si(1)#3
1.663(4)
O(6)-Ge(3)-O(7)
111.5(7)
O(1)-Ge(1)#3
1.663(4)
O(6)-Ge(3)-O(5)#2
108.3(4)
O(2)-Si(1)#4
1.672(4)
O(7)-Ge(3)-O(5)#2
110.9(3)
O(2)-Ge(1)#4
1.672(4)
O(6)-Ge(3)-O(5)
108.3(4)
O(3)-Si(1)#5
1.662(4)
O(7)-Ge(3)-O(5)
110.9(3)
O(3)-Ge(1)#5
1.662(4)
O(5)#2-Ge(3)-O(5)
106.8(6)
O(6)-Si(3)#5
1.585(4)
Ge(1)-O(1)-Si(1)#3
135.1(6)
O(6)-Ge(3)#5
1.585(4)
Ge(1)-O(1)-Ge(1)#3
135.1(6)
O(7)-Si(3)#6
1.602(3)
Ge(1)-O(2)-Si(1)#4
134.1(6)
O(7)-Ge(3)#6
1.602(3)
Ge(1)-O(2)-Ge(1)#4
134.1(6)
Ge(1)-O(3)-Si(1)#5
130.7(6)
Ge(1)-O(3)-Ge(1)#5
130.7(6)
Ge(2)-O(4)-Ge(1)
142.4(4)
Ge(2)-O(5)-Ge(3)
155.2(5)
Ge(3)-O(6)-Si(3)#5
157.2(10)
Ge(3)-O(6)-Ge(3)#5
157.2(10)
Ge(3)-O(7)-Si(3)#6
159.9(9)
Ge(3)-O(7)-Ge(3)#6
159.9(9)
Symmetry transformations used to generate equivalent atoms: #1 y,x,-z+1/2
-x+1,y,z
#4 x,-y,z
#5 x,y,-z
#6 -x+1,-y+1,z
#2 x,-y+1,z
#3
Intensity(a.u.)
d
c
b
a
5
10
15
20
25
30
35
40
2 
SI Fig.1 The XRD patterns of SiGe-BEC with different crystallization time
(a) BEC-2d, (b) BEC-1d, (c) BEC-15h, (d) BEC-20h.
120
a
3
Volume absorbed (cm /g )
100
80
60
40
20
b
0
0.0
0.2
0.4
0.6
0.8
1.0
P/Po
SI Fig. 2 N2 adsorption/desorption isotherms of the (a) B-BEC calcined at 500oC for 5 h
and (b) B-BEC calcined at 800oC for 5 h