Database of Zeolite Structures
 
Framework Type BRE
Powder Diffraction Pattern for Brewsterite
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: P 1 21/m 1   (# 11)   
  Cell parameters: a = 6.793 Å b = 17.573Å c = 7.759 Å
    α = 90° β = 94.54° γ = 90 °
  Chemical Formula |Ba0.5Sr1.5 (H2O)10 | [Al4Si12O32]-BRE
  Refinement: X-ray single crystal refinement, Rw=0.06
  Comment: unique axis b
  Reference: Schlenker, J.L., Pluth, J.J. and Smith, J.V.
Acta Crystallogr., B33, 2907-2910 (1977)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  O3
O
0.7825 0.1211 0.5454 1 1.93
  O4
O
0.45 0.1408 0.715 1 1.99
  O5
O
0.085 0.092 0.7615 1 2.33
  O6
O
0.2228 0.9966 0.2388 1 2.76
  O7
O
0.3851 0.9921 0.7952 1 1.83
  O8
O
0 0 0.5 1 3.19
  O9
O
0.5718 0.25 0.4994 1 2.81
  H2O1
O2-(H2O)
0.0598 0.25 0.4699 1 4.14
  H2O2
O2-(H2O)
0.9286 0.1474 0.1518 1 5.6
  H2O3
O2-(H2O)
0.5996 0.25 0.0241 1 4.39
  H2O4
O2-(H2O)
0.0665 0.25 0.866 1 4.25
  BA
Ba
0.2501 0.25 0.178 0.26 1.19
  SR
Sr
0.2501 0.25 0.178 0.74 1.19
  SI1
Si
0.3218 0.0812 0.8224 0.75 1.1
  SI2
Si
0.4054 0.0566 0.2108 0.75 1.2
  SI3
Si
0.5553 0.1582 0.5336 0.75 1.09
  SI4
Si
0.9087 0.0528 0.641 0.75 1.01
  AL1
Al
0.3218 0.0812 0.8224 0.25 1.1
  AL2
Al
0.4054 0.0566 0.2108 0.25 1.2
  AL3
Al
0.5553 0.1582 0.5336 0.25 1.09
  AL4
Al
0.9087 0.0528 0.641 0.25 1.01
  O1
O
0.3501 0.1059 0.0283 1 1.78
  O2
O
0.4218 0.124 0.3607 1 2.32


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