Database of Zeolite Structures
 
Framework Type THO
Powder Diffraction Pattern for Thomsonite
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 =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P n c n   (# 52)   
  Cell parameters: a = 13.088 Å b = 13.052Å c = 13.229 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Na Ca2 (H2O)6|4 [Al5Si5O20]4-THO
  Refinement: Neutron single crystal refinement, RF2=0.048
  Comment: Non-standard bca setting
  Reference: Pluth, J.J., Smith, J.V. and Kvick, Å.
Zeolites, 5, 74-80 (1985)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  NA1
Na
0.0582 0.5036 0.36141 0.5 1.22
  CA1
Ca
0.0582 0.5036 0.36141 0.5 1.22
  CA2
Ca
0.49939 0.47837 0.49952 0.9 1.34
  SR2
Sr
0.49939 0.47837 0.49952 0.1 1.34
  SI1
Si
0.25 0.25 0.6885 1 0.51
  SI2
Si
0.11291 0.69558 0.50065 1 0.51
  SI3
Si
0.3082 0.38501 0.37805 1 0.49
  AL1
Al
0.25 0.75 0.69049 1 0.48
  AL2
Al
0.11939 0.30543 0.49655 1 0.5
  AL3
Al
0.30947 0.62405 0.38045 1 0.51
  O1
O
0.16863 0.31051 0.61839 1 0.97
  O2
O
0.15818 0.69179 0.61444 1 0.95
  O3
O
0.31248 0.33136 0.75655 1 0.97
  O4
O
0.31152 0.65725 0.76318 1 0.98
  O5
O
0.00216 0.63793 0.50143 1 0.74
  O6
O
0.1838 0.6298 0.42414 1 1.02
  O7
O
0.19038 0.38476 0.41668 1 1
  O8
O
0.10438 0.81313 0.46106 1 0.94
  O9
O
0.11829 0.18031 0.45256 1 1.03
  O10
O
0.35586 0.49928 0.38346 1 0.72
  O20
O
0.12597 0.50192 0.18859 1 2.09
  O21
O
0.39173 0.4976 0.63937 1 2.19
  O22
O
0 0.64972 0.75 1 2.37
  O23
O
0 0.34436 0.75 1 2.19
  H1
H
0.15914 0.43727 0.66171 1 2.71
  H2
H
0.15747 0.55922 0.66161 1 2.95
  H3
H
0.37012 0.438 0.67748 1 3.1
  H4
H
0.37158 0.55535 0.68126 1 3.1
  H5
H
0.04695 0.69037 0.71194 1 3.65
  H6
H
0.05008 0.30291 0.71828 1 4.19


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)