Database of Zeolite Structures
 
Framework Type RUT
Powder Diffraction Pattern for RUB-10, SiO2 Framework
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: P 1 21/a 1   (# 14)   
  Cell parameters: a = 13.112 Å b = 12.903Å c = 12.407 Å
    α = 90° β = 113.5° γ = 90 °
  Chemical Formula |(TMA+)4 | [B4Si32O72]-RUT
TMA+ = C4H12N+ = tetramethylammonium ion
= tetramethylazanium
SMILES: C[N+](C)(C)C   Images:  stick or 3D
  Refinement: DLS refinement.
  Comment: unique axis b, cell choice 3
  Reference: Gies, H. and Rius, J.
Z. Kristallogr., 210, 475-480 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.3003 0.1257 0.1207 1 0.01
  Si2
Si
0.2975 0.121 0.3594 1 0.01
  Si3
Si
0.0627 0.1268 0.3183 1 0.01
  Si4
Si
0.9222 0.1899 0.0622 1 0.01
  Si5
Si
0.0007 0.2581 0.4892 1 0.01
  Si6
Si
0.2992 0.889 0.1088 1 0.01
  Si7
Si
0.2864 0.8847 0.3504 1 0.01
  Si8
Si
0.0468 0.8885 0.334 1 0.01
  Si9
Si
0.9254 0.8006 0.0773 1 0.01
  O1
O
0.1789 0.1393 0.0177 1 0.01
  O2
O
0.341 0.0078 0.1248 1 0.01
  O3
O
0.3869 0.1999 0.0963 1 0.01
  O4
O
0.296 0.1544 0.2447 1 0.01
  O5
O
0.193 0.1528 0.3686 1 0.01
  O6
O
0.3934 0.1688 0.4555 1 0.01
  O7
O
0.3082 0.007 0.3699 1 0.01
  O8
O
0.0446 0.011 0.3542 1 0.01
  O9
O
0.0011 0.2062 0.372 1 0.01
  O10
O
0.0111 0.1359 0.1779 1 0.01
  O11
O
0.9756 0.2048 0.9673 1 0.01
  O12
O
0.8142 0.118 0.0063 1 0.01
  O13
O
0.1123 0.3247 0.5507 1 0.01
  O14
O
0.9967 0.1694 0.578 1 0.01
  O15
O
0.2787 0.8539 0.2222 1 0.01
  O16
O
0.3906 0.8156 0.0936 1 0.01
  O17
O
0.1721 0.8541 0.3608 1 0.01
  O18
O
0.9673 0.8607 0.2007 1 0.01


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