Database of Zeolite Structures
 
Framework Type MER
Powder Diffraction Pattern for Merlinoite
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 m m m   (# 71)   
  Cell parameters: a = 14.116 Å b = 14.229Å c = 9.946 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |K5Ca2 (H2O)24 | [Al9Si23O64]-MER
  Refinement: X-ray single crystal refinement, R=0.09
  Reference: Galli, E., Gottardi, G. and Pongiluppi, D.
N. Jb. Miner. Mh., , 1-9 (1979)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA3
Na
0.5 0.5 0.275 0.054 12
  NA4
Na
0.39 0.363 0 0.022 12
  NA5
Na
0.333 0.38 0 0.036 12
  K1
K
0.156 0.5 0 0.419 3.8
  K2
K
0.5 0.192 0 0.419 3.8
  K3
K
0.5 0.5 0.275 0.09 12
  K4
K
0.39 0.363 0 0.136 12
  K5
K
0.333 0.38 0 0.06 12
  CA3
Ca
0.5 0.5 0.275 0.147 12
  CA4
Ca
0.39 0.363 0 0.059 12
  CA5
Ca
0.333 0.38 0 0.098 12
  BA1
Ba
0.156 0.5 0 0.041 3.8
  BA2
Ba
0.5 0.192 0 0.041 3.8
  BA3
Ba
0.5 0.5 0.275 0.009 12
  BA4
Ba
0.39 0.363 0 0.004 12
  BA5
Ba
0.333 0.38 0 0.006 12
  SI1
Si
0.1097 0.2473 0.1563 0.71 1
  SI2
Si
0.2816 0.1102 0.1596 0.71 1
  AL1
Al
0.1097 0.2473 0.1563 0.29 1
  AL2
Al
0.2816 0.1102 0.1596 0.29 1
  O1
O
0.1235 0.283 0 1 1.8
  O2
O
0.3089 0.1177 0 1 1.5
  O3
O
0 0.2155 0.1839 1 1.8
  O4
O
0.2767 0 0.2096 1 1.9
  O5
O
0.1765 0.1568 0.1924 1 2.3
  O6
O
0.3661 0.1638 0.2454 1 2.6
  H2O1
O2-(H2O)
0.5 0 0 1 6.8
  H2O2
O2-(H2O)
0 0.5 0.158 1 4.9
  H2O3
O2-(H2O)
0.385 0.5 0.159 0.6 9.8
  H2O4
O2-(H2O)
0.5 0.5 0 0.2 3.7
  H2O5
O2-(H2O)
0.459 0.274 0 0.2 5.8
  H2O6
O2-(H2O)
0.251 0.464 0 0.21 3.6
  H2O7
O2-(H2O)
0.446 0.42 0.062 0.2 11.2
  H2O8
O2-(H2O)
0.443 0.5 0.5 0.44 12