Database of Zeolite Structures
 
Framework Type EDI
Powder Diffraction Pattern for Edingtonite
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 21 21 2   (# 115)   
  Cell parameters: a = 9.537 Å b = 9.651Å c = 6.509 Å
    α = 90° β = 90° γ = 90 °
  Refinement: Neutron single crystal refinement, Rwp=0.070, RF2=0.055
  Reference: Kvick, A. and Smith J.V.
J. Chem. Phys., 79, 2356-2362 (1983)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  BA
Ba
0.5 0 0.63117 0.974 1.24
  SI1
Si
0 0 0.01365 1 0.55
  SI2
Si
-0.17568 0.09407 0.38762 1 0.57
  AL1
Al
0.09245 0.17139 0.62657 1 0.42
  O1
O
0.17414 0.33126 0.63273 1 0.68
  O2
O
-0.05301 0.19639 0.46728 1 0.67
  O3
O
0.19836 0.03763 0.53741 1 0.78
  O4
O
0.03649 0.13362 0.87695 1 1.16
  O5
O
-0.13505 0.03586 0.15743 1 1.03
  H1
H
0.13081 0.26044 0.0562 0.844 3.03
  H2
H
0.23738 0.36941 0.06351 0.844 6.97
  O6
O
0.17627 0.32248 0.14994 0.844 1.73
  H3
H
0.30048 0.08839 0.04942 0.909 6.68
  H4
H
0.41511 0.2044 0.03767 0.909 4.22
  O7
O
0.37851 0.122 -0.02375 0.909 3.2