Database of Zeolite Structures
 
Framework Type VFI
Powder Diffraction Pattern for VPI-5
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 63   (# 173)   
  Cell parameters: a = 18.9752 Å b = 18.9752Å c = 8.1044 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(H2O)42 | [Al18P18O72]-VFI
  Refinement: X-ray Rietveld refinement, Rexp=0.108, Rwp=0.141, RF=0.086
  Reference: McCusker, L.B., Baerlocher, Ch., Jahn, E. and Bülow, M.
Zeolites, 11, 308-313 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Al1
Al
0.385 -0.001 0.239 1 0.24
  Al2
Al
0.474 -0.173 0.204 1 0.24
  Al3
Al
0.654 0.169 0.198 1 0.24
  P1
P
0.55 -0.001 0.358 1 0.79
  P2
P
0.311 -0.185 0.32 1 0.79
  P3
P
0.507 0.185 0.309 1 0.79
  O1
O
0.47 0.001 0.339 1 1.5
  O2
O
0.431 0.009 0.037 1 1.5
  O3
O
0.322 -0.112 0.223 1 1.5
  O4
O
0.43 0.111 0.255 1 1.5
  O5
O
0.54 -0.074 0.264 1 1.5
  O6
O
0.619 0.072 0.278 1 1.5
  O7
O
0.512 -0.231 0.28 1 1.5
  O8
O
0.378 -0.206 0.28 1 1.5
  O9
O
0.474 -0.175 -0.015 1 1.5
  O10
O
0.311 -0.168 0.5 1 1.5
  O11
O
0.575 0.195 0.198 1 1.5
  O12
O
0.739 0.236 0.315 1 1.5
  H2O1
O2-(H2O)
0.339 0.005 0.465 1 2.13
  H2O2
O2-(H2O)
0.29 0.002 0.16 1 2.13
  H2O3
O2-(H2O)
0.314 0.13 -0.028 1 7.11
  H2O4
O2-(H2O)
0.248 0.055 -0.288 1 10.03
  H2O5
O2-(H2O)
0.193 0.045 -0.566 1 10.03
  H2O6
O2-(H2O)
0.319 0.189 -0.539 1 7.11
  H2O7
O2-(H2O)
0.1 0.053 0.165 1 10.03