Database of Zeolite Structures
 
Framework Type ATS
Powder Diffraction Pattern for MAPO-36, Calcined
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: C 1 2/c 1   (# 15)   
  Cell parameters: a = 13.1483 Å b = 21.5771Å c = 5.1639 Å
    α = 90° β = 91.84° γ = 90 °
  Chemical Formula |H| [Mg1Al11P12O48]-ATS
  Refinement: X-ray Rietveld refinement, Rexp=0.112, Rwp=0.135, RF=0.058
  Comment: unique axis b, cell choice 1
  Reference: Smith, J.V., Pluth, J.J. and Andries, K.J.
Zeolites, 13, 166-169 (1993)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  T1
Si
0.619 0.041 0.767 1 0.92
  T2
Si
0.314 0.174 0.768 1 0.92
  T3
Si
0.617 0.243 0.223 1 0.92
  O1
O
0.69 0.101 0.773 1 1.237
  O2
O
0.5 0.048 0.75 1 1.237
  O3
O
0.622 0.212 0.934 1 1.237
  O4
O
0.354 0.189 0.069 1 1.237
  O5
O
0.5 0.265 0.25 1 1.237
  O6
O
0.645 0.001 0.022 1 1.237
  O7
O
0.811 0.195 0.748 1 1.237