Database of Zeolite Structures
 
Framework Type BEC
Powder Diffraction Pattern for FOS-5 (Beta polymorph C)
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: I 41/a m d   (# 141)   
  Cell parameters: a = 25.99 Å b = 25.99Å c = 27.271 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(TrMA)6 (H2O)4.5|8 [Ge32O64]8-BEC
TrMA = C3H9N = trimethylamine = N,N-dimethylmethanamine
SMILES: CN(C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw = 0.1694
  Comment: second origin choice in IT
  Reference: Conradsson, T., Dadachov, M.S. and Zou, X.D.
Microporous Mesoporous Mat., 41, 183-191 (2000)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0.0608 0.56726 0.05003 1 1.96
  Ge2
Ge
0.18313 0.3111 0.20106 1 1.88
  Ge3
Ge
0.06127 0.44742 0.06418 1 2.05
  Ge4
Ge
0.1621 0.4121 0.375 1 1.91
  Ge5
Ge
0.19686 0.31144 0.31554 1 1.83
  Ge6
Ge
0.15531 0.40669 0.13668 1 2.07
  Ge7
Ge
0.24081 0.44472 0.05716 1 2.19
  Ge8
Ge
0.23811 0.56364 0.05594 1 2.04
  Ge9
Ge
0.14778 0.60222 0.125 1 2.26
  O1
O
0.1421 0.3476 0.1649 1 2.76
  O2
O
0.1627 0.3166 0.2633 1 2.76
  O3
O
0.0969 0.6114 0.0847 1 2.45
  O4
O
0.0659 0.589 -0.0098 1 3.32
  O5
O
0.194 0.25 0.3408 1 2.84
  O6
O
0.2176 0.417 0.0022 1 2.53
  O7
O
0.0887 0.5068 0.0612 1 3.55
  O8
O
0.1724 0.25 0.1777 1 3.08
  O9
O
0 0.446 0.0902 1 3.32
  O10
O
0.1662 0.4485 0.1853 1 2.61
  O11
O
0.203 0.6086 0.0914 1 2.61
  O12
O
0.0962 0.4136 0.1091 1 3.08
  O13
O
0.2426 0.3379 0.1914 1 3.47
  O14
O
0.2072 0.4018 0.0983 1 2.84
  O15
O
0 0.5746 0.0741 1 3.47
  O16
O
0.1798 0.4446 0.3217 1 3
  O17
O
0.1684 0.3471 0.3625 1 2.68
  O18
O
0.2162 0.5038 0.0776 1 2.68
  N1
N
0.2478 0.25 0.0039 1 6.63
  C1
C
0.236 0.297 0.034 1 1.34
  C2
C
0.269 0.25 -0.047 1 2.05
  N2
N
0.1476 0.25 0.009 1 8.29
  C3
C
0.176 0.25 -0.037 1 40.3
  C4
C
0.162 0.302 0.028 1 16.6
  N3
N
0.3519 0.25 0.002 1 9.79
  C5
C
0.34 0.303 0.024 1 22.9
  C6
C
0.361 0.25 -0.05 1 15
  OW1
O2-(H2O)
0 0.5 0 1 2.53
  OW2
O2-(H2O)
0.25 0.25 0.25 1 2.61
  OW3
O2-(H2O)
0.2769 0.5 0 1 4.97
  OW4
O2-(H2O)
0 0.25 -0.125 1 19.7


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