Database of Zeolite Structures
 
Framework Type DDR
Powder Diffraction Pattern for N2, 1-aminoadamantane Deca-Dodecasil 3R
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: R -3 m   (# 166)   
  Cell parameters: a = 13.86 Å b = 13.86Å c = 40.891 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(AdaA)6 (N2)9 | [Si120O240]-DDR
AdaA = C10H17N = 1-aminoadamantane = adamantan-1-amine
SMILES: C1C2CC3CC1CC(C2)(C3)N
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.066
  Comment: hexagonal setting
  Reference: Gies, H.
Z. Kristallogr., 175, 93-104 (1986)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.7267 0.0511 0.07 1 0.76
  SI2
Si
0.1264 0.2527 0.1095 1 0.76
  SI3
Si
0.202 0.4039 0.1711 1 0.2
  SI4
Si
0.1227 0.2454 0.2325 1 0.6
  SI5
Si
0.2256 0 0 1 0.82
  SI6
Si
0 0 0.2039 1 1.53
  SI7
Si
0 0 0.128 1 0.87
  O1
O
0.3576 0.3881 0.6358 1 2.37
  O2
O
0.2792 0.3749 0.5768 1 1.45
  O3
O
0.4067 0.2954 0.5889 1 1.96
  O4
O
0.2277 0.4554 0.6589 1 3.76
  O5
O
0.1767 0.3534 0.7447 1 2.24
  O6
O
0.3233 0.1616 0.5391 1 3.01
  O7
O
0.5401 0.27 0.5494 1 3.7
  O8
O
0.2713 0.5426 0.5529 1 2.49
  O9
O
0.178 0.3561 0.523 1 3.33
  O10
O
0.187 0 0.5 1 1.65
  O11
O
0 0 0.1661 1 4.47
  C512
C
0.5 0 0.5 1 15.112
  N1
N
0 0 0.4455 0.9 40.908
  C1
C
0 0 0.4095 0.9 37.228
  C2
C
0.0596 0.1192 0.3954 0.9 14.915
  C3
C
0.0596 0.1192 0.3577 0.9 28.274
  C4
C
0.1192 0.0596 0.3438 0.9 14.654
  N11
N
0 0 0.2815 0.1 15.728
  C11
C
0 0 0.3175 0.1 23.237
  C21
C
0.0596 0.1192 0.3317 0.1 8.598
  C31
C
0.0596 0.1192 0.3694 0.1 4.461
  C41
C
0.1192 0.0596 0.3833 0.1 15.404


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