Database of Zeolite Structures
 
Framework Type BCT
Powder Diffraction Pattern for Mg-BCTT
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: I 4 m m   (# 107)   
  Cell parameters: a = 8.957 Å b = 8.957Å c = 5.281 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |K4.56 | [Mg2.28Si5.72O16]-BCT
  Refinement: X-ray single crystal refinement, R = 0.042
  Reference: Dollase, W.A. and Ross, C.R.
Am. Mineral., 78, 627-632 (1993)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.1805 0.1805 0 0.715 0.79
  Mg1
Mg
0.1805 0.1805 0 0.285 0.79
  O1
O
0.2144 0 0.0695 1 1.58
  O2
O
0.2889 0.2889 0.1914 1 1.58
  K1
K
0 0.5 0.296 0.64 2.37
  K2
K
0 0 0.4979 1 2.37


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