Database of Zeolite Structures
 
Framework Type SBT
Powder Diffraction Pattern for UCSB-10GaZn
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: R -3   (# 148)   
  Cell parameters: a = 18.0804 Å b = 18.0804Å c = 41.9511 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(TOTDDA)18 | [Ga36Zn36P72O288]-SBT
TOTDDA = C10H24N2O3 = 4,7,10-trioxa-1,13-tridecanediamine
= 3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propan-1-amine
SMILES: C(CN)COCCOCCOCCCN
;Images:  stick or 
  Refinement: X-ray single crystal refinement, RF = 0.045, Rw = 0.140
  Comment: hexagonal setting
  Reference: Bu, X., Feng, P. and Stucky, G.D.
Science, 278, 2080-2085 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Zn1
Zn
0.8424 0.3247 -0.01 1 1.9
  Zn2
Zn
0.5111 0.8371 0.1286 1 1.7
  Ga3
Ga
0.7579 0.0668 0.0283 1 1.7
  Ga4
Ga
0.0998 0.3663 0.0679 1 2.2
  P5
P
0.1544 0.4958 0.1257 1 1.7
  P6
P
0.8467 0.5083 -0.0071 1 1.8
  P7
P
0.9384 0.2394 0.0315 1 1.6
  P8
P
0.6378 0.9116 0.0709 1 1.8
  O1
O
0.9897 0.2715 0.0634 1 2.7
  O2
O
0.8712 0.1447 0.0378 1 2.8
  O3
O
0.7166 0.0023 0.0655 1 2.9
  O4
O
0.8693 0.4399 0.0021 1 2.8
  O5
O
0.8991 0.2943 0.0229 1 3
  O6
O
0.099 0.4105 0.1077 1 3.3
  O7
O
0.6173 0.9034 0.1071 1 2.8
  O8
O
0.1818 0.3362 0.0595 1 3.6
  O9
O
0.4685 0.7195 0.1183 1 3.7
  O10
O
0.5324 0.8575 0.1724 1 3.9
  O11
O
0.6965 0.1221 0.0207 1 3.1
  O12
O
0.4312 0.869 0.1134 1 3.2
  O13
O
0.7589 0.9997 -0.0051 1 2.8
  O14
O
0.7192 0.2499 -0.0127 1 3.5
  O15
O
0.1045 0.4472 0.0383 1 3.3
  O16
O
0.9003 0.3389 -0.0512 1 3.5
  N1
N
0.3333 0.6667 0.0655 1 5.2
  N2
N
0.5103 0.0289 0.0608 1 4.7
  C1
C
0.3333 0.6667 0.105 1 4.2
  C2
C
0.5501 0.0936 0.0891 1 13.2
  C3
C
0.6667 0.3333 0.0461 1 9.9


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