Database of Zeolite Structures
 
Framework Type MOR
Powder Diffraction Pattern for Mordenite
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 m c m   (# 63)   
  Cell parameters: a = 18.11 Å b = 20.53Å c = 7.528 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray single crystal refinement, R=0.07
  Reference: Gramlich, V.
Ph.D. Thesis, ETH, Zürich, Switzerland, , (1971)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0 0.5 0 1 2.5
  NA2
Na
0 0.4335 0.75 1 4.95
  SI1
Si
0.19897 0.42771 0.5418 1 1.37
  SI2
Si
0.19656 0.19092 0.5454 1 1.49
  SI3
Si
0.0871 0.384 0.25 0.5 1.21
  SI4
Si
0.0866 0.228 0.25 0.5 1.32
  AL3
Al
0.0871 0.384 0.25 0.5 1.21
  AL4
Al
0.0866 0.228 0.25 0.5 1.32
  O1
O
0.1232 0.417 0.4292 1 3.09
  O2
O
0.1226 0.1946 0.4262 1 2.95
  O3
O
0.2632 0.3776 0.4887 1 3.63
  O4
O
0.0974 0.3057 0.25 1 3.61
  O5
O
0.1694 0.1946 0.75 1 3.62
  O6
O
0.1769 0.4212 0.75 1 2.66
  O7
O
0.2324 0.5 0.5 1 2.35
  O8
O
0.25 0.25 0.5 1 4.72
  O9
O
0 0.4071 0.25 1 2.17
  O10
O
0 0.2061 0.25 1 3
  H2O1
O2-(H2O)
0.04 0.303 0.75 0.5 16.32
  H2O2
O2-(H2O)
0 0.181 0.75 1 13.84
  H2O3
O2-(H2O)
0 0.094 0.502 1 21.32
  H2O4
O2-(H2O)
0.109 0.03 0.75 1 17.5
  H2O5
O2-(H2O)
0 -0.009 0.25 0.25 22.84