Database of Zeolite Structures
 
Framework Type HEU
Powder Diffraction Pattern for Heulandite
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/m 1   (# 12)   
  Cell parameters: a = 17.767 Å b = 17.958Å c = 7.431 Å
    α = 90° β = 115.93° γ = 90 °
  Refinement: X-ray single crystal refinement, Rw=0.07
  Comment: unique axis b, cell choice 1
  Reference:
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  K1
K
0.079 0 0.281 0.34 19.1
  K2
K
0.071 0 0.11 0.36 10.6
  K3
K
0.241 0.5 0.061 0.74 3.4
  K4
K
0.21 0.5 -0.033 0.19 4.6
  K5
K
0.032 0.5 0.19 0.49 9.6
  SI1
Si
0.1794 0.1686 0.0978 0.74 1
  SI2
Si
0.2146 0.4108 0.5063 0.74 1.1
  SI3
Si
0.2083 0.1912 0.7161 0.74 1
  SI4
Si
0.0668 0.2983 0.4176 0.74 1.1
  SI5
Si
0 0.2173 0 0.74 1.3
  AL1
Al
0.1794 0.1686 0.0978 0.26 1
  AL2
Al
0.2146 0.4108 0.5063 0.26 1.1
  AL3
Al
0.2083 0.1912 0.7161 0.26 1
  AL4
Al
0.0668 0.2983 0.4176 0.26 1.1
  AL5
Al
0 0.2173 0 0.26 1.3
  O1
O
0.1981 0.5 0.4565 1 2.3
  O2
O
0.233 0.1213 0.6144 1 2.7
  O3
O
0.1882 0.1535 0.8902 1 3
  O4
O
0.2304 0.1008 0.2473 1 2.5
  O5
O
0 0.3257 0.5 1 3.2
  O6
O
0.0805 0.1614 0.0499 1 2.6
  O7
O
0.1226 0.2296 0.5515 1 3.2
  O8
O
0.0142 0.2709 0.1891 1 3.4
  O9
O
0.2153 0.2492 0.1928 1 2.4
  O10
O
0.1208 0.3708 0.4225 1 2.8
  H2O1
O2-(H2O)
0.408 0.092 0.049 1 9.7
  H2O2
O2-(H2O)
0.008 0.099 0.414 0.5 8
  H2O3
O2-(H2O)
0.365 0.5 0.334 0.45 6.7
  H2O4
O2-(H2O)
0.419 0.5 0.207 0.55 10.3
  H2O5
O2-(H2O)
0 0.5 0.5 1 10.9