Database of Zeolite Structures
 
Framework Type MAN
Powder Diffraction Pattern for Martinandresite
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 m m n   (# 59)   
  Cell parameters: a = 9.464 Å b = 14.2288Å c = 6.994 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Na0.17K0.04Ba2.00(H2O)9.93| [Al4.2Si11.8O32]-MAN
  Refinement: X-ray single crystal refinement, Rw=0.0527
  Reference: Chukanov, N.V., Zubkova, N.V., Meisser, N., Ansermet, S., Weiss, S., Pekov, I.V., Belakovskiy, D.I., Vozchikova, S.A., Britvin, S.N., Pushcharovsky, D.Y.
Physics and Chemistry of Minerals, 45, 511-521 (2018)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ba1
Ba
0.75 0.25 0.80553 1 1.68
  Si1
Si
0.08452 0.51364 0.3028 0.74 1.17
  Al1
Al
0.08452 0.51364 0.3028 0.26 1.17
  Si2
Si
0.58758 0.64032 0.0213 0.74 1.16
  Al2
Al
0.58758 0.64032 0.0213 0.26 1.16
  O1
O
0.5 0 0.5 1 3.62
  O2
O
0.5656 -0.0812 0.8248 1 2.68
  O3
O
0.0238 0.6059 0.185 1 2.58
  O4
O
0.25 0.1313 0.9011 1 2.31
  O5
O
0.25 0.9604 0.3435 1 2.61
  O6
O
0.5424 0.75 0.9812 1 2.32
  O7
O
0.4228 0.75 0.5302 1 4.03
  O8
O
0.25 0.8618 0.8454 1 4.03
  O9
O
0.75 0.726 0.489 0.5 10
  Na1
Na
0.75 0.75 0.869 0.07 6.32


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)