Database of Zeolite Structures
 
Framework Type SOR
Powder Diffraction Pattern for SCM-14
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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: C 2 2 2   (# 21)   
  Cell parameters: a = 17.1817 Å b = 21.0744Å c = 7.572 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Ge12Si36O96]-SOR
  Refinement: Synchrotron X-ray Rietveld refinement, Rwp=0.126, RB=0.013, Rexp=0.119
  Reference: Luo, Y., Smeets, S., Peng, F., Etman, A.S., Wang, Z., Sun, J. and Yang, W.
Chem. Eur. J., 23, 16829-16834 (2017)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Ge1
Ge
0.19518 0.31009 0.0147 0.08 1.58
  Si1
Si
0.19518 0.31009 0.0147 0.919 1.58
  Ge2
Ge
0.10205 0.26737 0.33017 0.386 1.58
  Si2
Si
0.10205 0.26737 0.33017 0.613 1.58
  Ge3
Ge
0.07661 0.26759 0.73195 0.33 1.58
  Si3
Si
0.07661 0.26759 0.73195 0.669 1.58
  Ge4
Ge
0.07732 0.11729 0.73136 0.395 1.58
  Si4
Si
0.07732 0.11729 0.73136 0.604 1.58
  Ge5
Ge
0.10147 0.1172 0.3327 0.321 1.58
  Si5
Si
0.10147 0.1172 0.3327 0.678 1.58
  Ge6
Ge
0.19325 0.07014 0.0206 0.04 1.58
  Si6
Si
0.19325 0.07014 0.0206 0.959 1.58
  O1
O
0.16455 0.30687 0.2129 1 4
  O2
O
0.98544 0.28663 0.7317 1 4
  O3
O
0.11329 0.28269 0.5391 1 4
  O4
O
0.12286 0.30735 0.8826 1 4
  O5
O
0.24286 0.37555 0.9851 1 4
  O6
O
0.25 0.25 0.9788 1 4
  O7
O
0.11464 0.19199 0.2977 1 4
  O8
O
0.0846 0.19262 0.7725 1 4
  O9
O
0.11534 0.10227 0.5399 1 4
  O10
O
0.12281 0.07801 0.8854 1 4
  O11
O
0.98597 0.09788 0.7257 1 4
  O12
O
0.16214 0.07767 0.2154 1 4
  O13
O
0.2297 0 0 1 4