Database of Zeolite Structures
 
Framework Type RRO
Powder Diffraction Pattern for RUB-41
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: P 1 2/c 1   (# 13)   
  Cell parameters: a = 7.345 Å b = 8.724Å c = 17.152 Å
    α = 90° β = 114.2° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rwp=0.089, RI=0.028
  Reference: Wang, Y., Marler, B., Gies, H. and Müller, U.
Chem. Mater., 17, 43-49 (2005)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
-0.062 0.8238 -0.0084 1 1.61
  Si2
Si
0.6912 0.3973 0.9447 1 1.61
  Si3
Si
0.2873 0.6479 0.6786 1 1.61
  Si4
Si
0.273 0.347 0.9209 1 1.61
  Si5
Si
0 0.4969 0.25 1 1.61
  O1
O
0.1315 0.7211 0.0296 1 1.8
  O2
O
0 0 0 1 1.8
  O3
O
0.8079 0.7985 0.0468 1 1.8
  O4
O
0.8077 0.777 0.8939 1 1.8
  O5
O
0.7255 0.5097 0.0222 1 1.8
  O6
O
0.4877 0.3072 0.924 1 1.8
  O7
O
0.6798 0.4931 0.864 1 1.8
  O8
O
0.142 0.6127 0.7243 1 1.8
  O9
O
0.5 0.7013 0.75 1 1.8
  O10
O
0.1281 0.3913 0.8263 1 1.8