Database of Zeolite Structures
 
Framework Type WEI
Powder Diffraction Pattern for Weinebeneite
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: C 1 c 1   (# 9)   
  Cell parameters: a = 11.897 Å b = 9.707Å c = 9.633 Å
    α = 90° β = 95.76° γ = 90 °
  Chemical Formula |Ca4 (H2O)16 | [Be12P8H8O40]-WEI
  Refinement: X-ray single crystal refinement, Rw=0.044
  Comment: unique axis b, cell choice 1
  Reference: Walter, F.
Eur. J. Mineral., 4, 1275-1283 (1992)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ca
Ca
0.1124 0.0853 0.3718 1 1.32
  Be1
Be
-0.3006 0.8817 0.1613 1 0.65
  Be2
Be
-0.1925 0.3821 0.346 1 0.78
  Be3
Be
0.0014 0.5184 0.2517 1 0.66
  P1
P
0.2785 0.0985 0.1409 1 0.54
  P2
P
-0.278 0.0992 0.3606 1 0.71
  O1
O
-0.0939 0.6163 0.165 1 0.87
  O2
O
0.215 0.7795 0.6971 1 0.97
  O3
O
0.2388 0.9725 0.2213 1 0.71
  O4
O
0.2431 0.923 0.4847 1 0.89
  O5
O
0.2853 0.7213 0.3029 1 1.02
  O6
O
0.2573 0.5836 0.5177 1 0.91
  O7
O
0.0943 0.621 0.3323 1 1.25
  O8
O
0.2597 0.4676 0.2905 1 0.99
  OH9
O1-(OH)
0.0638 0.4212 0.1442 1 1.08
  OH10
O1-(OH)
-0.0622 0.4263 0.3603 1 1.04
  H2O1
O2-(H2O)
-0.5254 0.6453 0.1881 1 1.85
  H2O2
O2-(H2O)
0.4918 0.3807 0.378 1 2.2
  H2O3
O2-(H2O)
0.4905 0.3629 0.0437 1 2.09
  H2O41
O2-(H2O)
0.225 0.7474 0.0035 0.55 2.19
  H2O42
O2-(H2O)
0.195 0.7323 0.0061 0.45 1.74


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