Database of Zeolite Structures
 
Framework Type SOV
Powder Diffraction Pattern for SCM-15
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: C m m m   (# 65)   
  Cell parameters: a = 24.8839 Å b = 26.7212Å c = 12.6789 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Si107Ge21O256]-SOV
  Refinement: X-ray Rietveld refinement, RI = 0.027, Rwp = 0.189, Rexp = 0.109
  Reference: Luo, Y., Smeets, S., Wang, Z., Sun, J. and Yang, W.
Chem. Eur. J., 25, 2184-2188 (2019)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.201 0.056 0.5 1 2.6
  Si2
Si
0.1337 0.091 0.315 1 2.6
  Si3
Ge
0.1979 0.0601 0.121 0.26 2.6
  Si3
Si
0.1979 0.0601 0.121 0.74 2.6
  Si4
Si
0.062 0 0.374 1 2.6
  Si5
Ge
0.06 0.1791 0.374 0.37 2.6
  Si5
Si
0.06 0.1791 0.374 0.63 2.6
  Si6
Ge
0.0597 0.2972 0.374 0.18 2.6
  Si6
Si
0.0597 0.2972 0.374 0.82 2.6
  Si7
Si
0.1092 0.396 0.312 1 2.6
  Si8
Si
0.17 0.445 0.5 1 2.6
  Si9
Ge
0.1712 0.4421 0.129 0.48 2.6
  Si9
Si
0.1712 0.4421 0.129 0.52 2.6
  Si10
Si
0 0.441 0.385 1 2.6
  O1
O
0.237 0.429 0.15 1 1.5
  O2
O
0.159 0.5 0.165 1 1.5
  O3
O
0.157 0.436 0 1 1.5
  O4
O
0.133 0.406 0.199 1 1.5
  O5
O
0.105 0.144 0.326 1 1.5
  O6
O
0.158 0.089 0.2 1 1.5
  O7
O
0.182 0.086 0.398 1 1.5
  O8
O
0.09 0.048 0.329 1 1.5
  O9
O
0.185 0.078 0 1 1.5
  O10
O
0.185 0 0.133 1 1.5
  O11
O
0 0 0.34 1 1.5
  O12
O
0.067 0 0.5 1 1.5
  O13
O
0.103 0.336 0.324 1 1.5
  O14
O
0.15 0.416 0.399 1 1.5
  O15
O
0.053 0.424 0.322 1 1.5
  O16
O
0.06 0.305 0.5 1 1.5
  O17
O
0.074 0.238 0.346 1 1.5
  O18
O
0 0.31 0.329 1 1.5
  O19
O
0 0.164 0.329 1 1.5
  O20
O
0.06 0.171 0.5 1 1.5
  O21
O
0.234 0.448 0.5 1 1.5
  O22
O
0.145 0.5 0.5 1 1.5
  O23
O
0.176 0 0.5 1 1.5
  O24
O
0 0.417 0.5 1 1.5
  O25
O
0 0.5 0.396 1 1.5


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