Database of Zeolite Structures
 
Framework Type -WEN
Powder Diffraction Pattern for Wenkite
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 -6 2 m   (# 189)   
  Cell parameters: a = 13.511 Å b = 13.511Å c = 7.462 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Ba4(Ca,Na2)3 (SO4)3 H2O | [Al8Si12O39(OH)2]--WEN
  Refinement: X-ray single crystal refinement, R=0.10
  Reference: Merlino, S.
Acta Crystallogr., B30, 1262-1266 (1974)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA
Na
0.4988 0.2743 0 0.083 2.42
  K1
K
0 0 0.5 0.125 2.04
  K2
K
0.3932 0 0.5 0.125 1.78
  CA
Ca
0.4988 0.2743 0 0.917 2.42
  BA1
Ba
0 0 0.5 0.875 2.04
  BA2
Ba
0.3932 0 0.5 0.875 1.78
  S
S
0.52 0.52 0 1 1.3
  SI1
Si
0.2666 0.1336 0.2178 0.6 0.8
  SI2
Si
0.438 0.3008 0.5 0.56 0.4
  SI3
Si
0.66667 0.33333 0.397 0.11 0.4
  AL1
Al
0.2666 0.1336 0.2178 0.4 0.8
  AL2
Al
0.438 0.3008 0.5 0.44 0.4
  AL3
Al
0.66667 0.33333 0.397 0.39 0.4
  O1
O
0.296 0.145 0 1 0.2
  O2
O
0.392 0.215 0.317 1 1.4
  O3
O
0.216 0 0.294 1 0.8
  O4
O
0.17 0.17 0.275 1 1
  O5
O
0.399 0.399 0.5 1 2.2
  O6
O
0.58 0.378 0.5 1 1.3
  O7
O
0.66667 0.33333 0.17 0.5 3
  OH7
O1-(OH)
0.66667 0.33333 0.17 0.5 3
  OH8
O1-(OH)
0.421 0.402 -0.049 0.25 0.9
  OH9
O1-(OH)
0.492 0.606 0.074 0.25 2.6
  OH10
O1-(OH)
0.599 0.553 -0.158 0.25 1.6
  OH11
O1-(OH)
0.591 0.499 0.154 0.25 2.9