Database of Zeolite Structures
 
Framework Type MER
Powder Diffraction Pattern for Barium Chloroaluminosilicate
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: I 4/m m m   (# 139)   
  Cell parameters: a = 14.194 Å b = 14.194Å c = 9.234 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Al10.7Si21.3O64]-MER
  Refinement: X-ray single crystal refinement, R=0.14
  Reference: Solov’eva, L.P., Borisov, S.V. and Bakakin, V.V.
Sov. Phys. Crystallogr., 16, 1035-1038 (1972)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  BA1
Ba
0.1816 0.5 0.5 1 5
  BA2
Ba
0.5 0.5 0.288 1 14.5
  CL1
Cl
0.375 0.375 0.5 1 5.1
  O2-
O2-
0 0.5 0.25 1 4.8
  SI1
Si
0.2386 0.3917 0.157 0.6667 2.2
  AL1
Al
0.2386 0.3917 0.157 0.3333 2.2
  O1
O
0.193 0.39 0 1 3.6
  O2
O
0.35 0.35 0.156 1 4.6
  O3
O
0.158 0.342 0.25 1 7
  O4
O
0.257 0.5 0.213 1 3.3