Database of Zeolite Structures
 
Framework Type PUN
Powder Diffraction Pattern for PUK-9
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 b c n   (# 60)   
  Cell parameters: a = 15.578 Å b = 9.1704Å c = 19.993 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray single crystal refinement, R(F) = 0.078, R(wF2) = 0.13
  Reference: Su, J., Wang, Y., Wang, Z. and Lin, J.
J. Am. Chem. Soc., 131, 6080-6081 (2009)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Ge1
Ge
0.63216 0.79958 0.64727 0.78 1.41
  Ge2
Ge
0.49375 0.58373 0.59932 0.78 1.34
  Ge3
Ge
0.21865 0.40739 0.41086 0.78 1.63
  Ge4
Ge
0.36915 0.61943 0.47471 0.78 1.5
  Ge5
Ge
0.5 0.67442 0.75 0.78 1.35
  Al1
Al
0.63216 0.79958 0.64727 0.22 1.41
  Al2
Al
0.49375 0.58373 0.59932 0.22 1.34
  Al3
Al
0.21865 0.40739 0.41086 0.22 1.63
  Al4
Al
0.36915 0.61943 0.47471 0.22 1.5
  Al5
Al
0.5 0.67442 0.75 0.22 1.35
  O1
O
0.5591 0.7352 0.5875 1 2.08
  O2
O
0.3962 0.604 0.558 1 2.5
  O3
O
0.2804 0.5082 0.4643 1 2.45
  O4
O
0.2748 0.3028 0.3541 1 2.76
  O5
O
0.5855 0.7846 0.7261 1 2.57
  O6
O
0.4695 0.5644 0.6829 1 2.25
  O7
O
0.4568 0.5751 0.4258 1 2.57
  O8
O
0.6506 0.9833 0.6357 1 2.85
  O9
O
0.1552 0.3005 0.4619 1 2.9
  N1
N
0.6234 0.8917 0.3784 1 6.32
  C1
C
0.6539 0.7749 0.4168 1 12.6
  H1A
H
0.6063 0.7219 0.4351 1 19
  H1B
H
0.689 0.8116 0.4525 1 19
  H1C
H
0.6875 0.7113 0.3891 1 19
  C2
C
0.5659 0.8447 0.3274 1 19
  H2A
H
0.534 0.9265 0.3093 1 22.8
  H2B
H
0.5256 0.7734 0.3447 1 22.8
  C3
C
0.5763 0.987 0.4207 1 33.2
  H3A
H
0.5281 0.9352 0.4393 1 49.9
  H3B
H
0.5561 1.0685 0.3953 1 49.9
  H3C
H
0.6126 1.0202 0.4563 1 49.9
  C4
C
0.695 0.964 0.351 1 24.1
  H4A
H
0.6759 1.046 0.3249 1 36.2
  H4B
H
0.7264 0.8982 0.3228 1 36.2
  H4C
H
0.7316 0.9979 0.3864 1 36.2
  C5
C
0.626 0.774 0.2715 1 32.4
  H5A
H
0.5914 0.7375 0.2355 1 48.6
  H5B
H
0.6583 0.695 0.2907 1 48.6
  H5C
H
0.665 0.8464 0.2547 1 48.6