Database of Zeolite Structures
 
Framework Type -PAR
Powder Diffraction Pattern for Partheite
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 = 21.555 Å b = 8.761Å c = 9.304 Å
    α = 90° β = 91.55° γ = 90 °
  Chemical Formula |Ca8 (H2O)16 | [Al16Si16O60(OH)8]--PAR
  Refinement: X-ray single crystal refinement, R=0.07
  Comment: unique axis b, cell choice 1
  Reference: Engel, N. and Yvon, K.
Z. Kristallogr., 169, 165-175 (1984)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  CA
Ca
0.35586 0.1991 0.0444 1 0.93
  SI1
Si
0.06729 0.1832 0.2896 1 0.53
  SI2
Si
0.23983 0.0077 0.4621 1 0.46
  AL1
Al
0.1161 0.0844 0.6006 1 0.56
  AL2
Al
0.1999 0.3162 0.2858 1 0.51
  O1
O
0.0695 0.0181 0.2162 1 0.73
  O2
O
0.0725 0.1719 0.4626 1 0.84
  O3
O
0.1222 0.2883 0.2295 1 0.89
  O4
O
0.1722 0.0363 0.025 1 0.86
  O5
O
0.2081 0.4669 0.4096 1 0.71
  O6
O
0.2345 0.155 0.3605 1 0.84
  O7
O
0.234 0.3599 0.1221 1 0.76
  O8
O
0 0.2632 0.25 1 0.63
  OH
O1-(OH)
0.3523 0.2673 0.2918 1 1.11
  H2O1
O2-(H2O)
0.0712 0.505 0.0159 1 2.62
  H2O2
O2-(H2O)
0.4541 0.307 0.08 1 1.72