Database of Zeolite Structures
 
Framework Type ERI
Powder Diffraction Pattern for Erionite
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/m m c   (# 194)   
  Cell parameters: a = 13.27 Å b = 13.27Å c = 15.05 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(Ca,Na2)3.5 K2 (H2O)27| [Al9Si27O72]-ERI
  Refinement: X-ray single crystal refinement, R=0.15
  Reference: Gard, J.A. and Tait, J.M.
Proc. 3rd Int. Conf. Molecular Sieves, , pp. 94-99 (1973)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0.3333 0.6667 0.14 0.3 3
  NA2
Na
0.5 0 0 0.11 3.1
  K1
K
0 0 0.25 1 1.98
  MG
Mg
0.66667 0.33333 0.203 0.175 3
  CA1
Ca
0.3333 0.6667 0.14 0.07 3
  CA2
Ca
0.5 0 0 0.04 3.1
  CA3
Ca
0.66667 0.33333 0.073 0.195 3.6
  SI1
Si
0.00021 0.2335 0.10446 0.75 0.9
  SI2
Si
0.0935 0.4245 0.25 0.75 1.1
  AL1
Al
0.00021 0.2335 0.10446 0.25 0.9
  AL2
Al
0.0935 0.4245 0.25 0.25 1.1
  O1
O
0.0267 0.3493 0.161 1 2.42
  O2
O
0.0979 0.1957 0.1264 1 1.65
  O3
O
0.1258 0.2516 0.6339 1 1.9
  O4
O
0.2638 0 0 1 2.45
  O5
O
0.2293 0.4585 0.25 1 2.1
  O6
O
0.4603 0.9206 0.25 1 2.8
  H2O1
O2-(H2O)
0.489 0.245 0.25 0.34 4.6
  H2O2
O2-(H2O)
0.249 0.497 0.016 0.11 1.9
  H2O3
O2-(H2O)
0.895 0.448 0.095 0.23 4.2