Database of Zeolite Structures
 
Framework Type POS
Powder Diffraction Pattern for PUK-16
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 42/m n m   (# 136)   
  Cell parameters: a = 19.0592 Å b = 19.0592Å c = 11.6968 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rwp=0.074,Rp=0.0575,Rexp=0.048
  Reference: Hua, W., Chen, H., Yu, Z.-B., Zou, X., Lin, J. and Sun, J.
Angew. Chem. Int. Ed., 53, 5868-5871 (2014)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.0584 0.0584 0.1316 0.944 2.66
  Ge1
Ge
0.0584 0.0584 0.1316 0.056 2.66
  Si2
Si
0.1983 0.0162 0.2655 0.823 2.66
  Ge2
Ge
0.1983 0.0162 0.2655 0.177 2.66
  Si3
Si
0.1174 0.0003 0.5 0.854 2.66
  Ge3
Ge
0.1174 0.0003 0.5 0.146 2.66
  Si4
Si
0.2638 0.1464 0.3708 0.452 2.66
  Ge4
Ge
0.2638 0.1464 0.3708 0.548 2.66
  Si5
Si
0.3782 0.2633 0.3655 0.193 2.66
  Ge5
Ge
0.3782 0.2633 0.3655 0.807 2.66
  O1
O
0 0 0.1511 1 2.87
  O2
O
0.0743 0.0743 0 1 2.87
  O3
O
0.1316 0.0334 0.1856 1 2.87
  O4
O
0.2446 -0.0494 0.2203 1 2.87
  O5
O
0.1688 -0.0047 0.3901 1 2.87
  O6
O
0.0679 -0.0679 0.5 1 2.87
  O7
O
0.0718 0.0718 0.5 1 2.87
  O8
O
0.2546 0.0797 0.278 1 2.87
  O9
O
0.1848 0.1848 0.375 1 2.87
  O10
O
0.2843 0.1137 0.5 1 2.87
  O11
O
0.3224 0.2009 0.3133 1 2.87
  O12
O
0.3468 0.3468 0.3496 1 2.87
  O13
O
0.4064 0.2429 0.5 1 2.87
  F
F
0.2612 0.2612 0.5 1 20
  C1
C
0.6118 -0.1052 0.0591 0.5 19.96
  C2
C
0.5972 -0.0326 0.064 0.583 19.96
  C3
C
0.5348 -0.0089 0.1176 0.583 19.96
  C4
C
0.502 -0.1285 0.1608 0.583 19.96
  C5
C
0.564 -0.1535 0.1078 0.583 19.96
  C6
C
0.6949 -0.207 0.0069 0.75 19.96
  C7
C
0.7298 -0.0792 -0.0397 0.75 19.96
  N1
N
0.4882 -0.0569 0.1651 0.5 19.96
  N2
N
0.6772 -0.1308 0.0033 0.5 19.96