Database of Zeolite Structures
 
Framework Type RTH
Powder Diffraction Pattern for RUB-13
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 1 2/m 1   (# 12)   
  Cell parameters: a = 9.659 Å b = 20.461Å c = 9.831 Å
    α = 90° β = 96.58° γ = 90 °
  Chemical Formula |(PMP+)2 | [B2Si30O64]-RTH
PMP+ = C10H22N+ = pentamethylpiperidinium ion
= 1,2,2,6,6-Pentamethylpiperidin-1-ium
SMILES: CC1(CCCC([NH+]1C)(C)C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, R=0.06
  Comment: unique axis b, cell choice 1
  Reference: Vortmann, S., Marler, B., Gies, H. and Daniels, P.
Microporous Materials, 4, 111-121 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  T1
Si
-0.00071 0.32074 0.34243 0.969 0.96
  T2
Si
0.40984 0.07574 0.12008 0.969 1.21
  T3
Si
0.25048 0.26603 0.21513 0.969 1.37
  T4
Si
0.15487 0.15272 0.01508 0.969 1.69
  O1
O
0 0.34053 0.5 1 1.76
  O2
O
0 0.12655 0 1 1.94
  O3
O
0.151 0.29265 0.3211 1 2.07
  O4
O
0.16628 0.21447 0.11538 1 2.59
  O5
O
0.25098 0.09473 0.07707 1 2.22
  O6
O
0.31018 0.32663 0.12877 1 2.43
  O7
O
-0.11737 0.26658 0.30066 1 2.6
  O8
O
0.42048 0 0.15383 1 2.3
  O9
O
-0.03047 0.38601 0.25539 1 2.53
  O10
O
0.5 0.09471 0 1 2.68


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