Database of Zeolite Structures
 
Framework Type AHT
Powder Diffraction Pattern for AlPO - H2
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 1 1 21   (# 4)   
  Cell parameters: a = 9.486 Å b = 9.914Å c = 8.126 Å
    α = 90° β = 90° γ = 121.49 °
  Chemical Formula |(H2O)16|1/2 [Al12P12O48]1/2-AHT
  Refinement: X-ray Rietveld refinement, Rwp=0.127
  Comment: unique axis c
  Reference: Higgins, J.B.
private communication, , (0)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  AL1
Al
0 0.215 0.139 1 1.263
  AL2
Al
0.347 0.303 0.664 1 1.263
  AL3
Al
0.348 0.037 0.134 1 1.263
  P1
P
0.007 0.094 0.526 1 1.263
  P2
P
0.366 0.349 0.064 1 1.263
  P3
P
0.373 0.038 0.537 1 1.263
  O1
O
0.014 0.067 0.013 1 2.052
  O2
O
0 0.116 0.337 1 2.052
  O3
O
0.229 0.347 0.165 1 2.052
  O4
O
0.419 0.234 0.112 1 2.052
  O5
O
0.352 0.333 0.876 1 2.052
  O6
O
0.512 0.523 0.067 1 2.052
  O7
O
0.16 0.254 0.576 1 2.052
  O8
O
-0.229 0.112 0.111 1 2.052
  O9
O
0.406 0.166 0.661 1 2.052
  O10
O
0.362 0.035 0.348 1 2.052
  O11
O
0.525 0.038 0.605 1 2.052
  O12
O
-0.138 0.097 0.608 1 2.052
  H2O1
O2-(H2O)
0.016 0.277 -0.097 1 1.815
  H2O2
O2-(H2O)
-0.045 0.384 0.196 1 1.815
  H2O3
O2-(H2O)
0.262 0.615 0.365 1 2.607
  H2O4
O2-(H2O)
0.752 0.408 0.265 1 2.607