Database of Zeolite Structures
 
Framework Type NAB
Powder Diffraction Pattern for Nabesite
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: P 21 21 21   (# 119)   
  Cell parameters: a = 9.748 Å b = 10.133Å c = 11.954 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray single crystal refinement, wR2 = 0.078
  Reference: Petersen, O.V., Giester, G., Brandstätter, F. and Niedermayr, G.
Can. Mineral., 40, 173-181 (2002)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Na1
Na
0.02823 0.1966 0.81506 1 2.27
  Na2
Na
0.37372 0.25369 0.73922 1 3.52
  Be
Be
0.24232 0.26224 0.25678 1 0.66
  Si1
Si
0.08393 0.35478 0.06419 1 0.59
  Si2
Si
0.39961 0.36283 0.44722 1 0.6
  Si3
Si
0.29128 0.14866 0.03408 1 0.66
  Si4
Si
0.20023 0.14856 0.47842 1 0.61
  O1
O
0.1193 0.34407 0.19374 1 0.96
  O2
O
0.12092 0.49694 0.01041 1 1.35
  O3
O
-0.07946 0.32732 0.04934 1 1.13
  O4
O
0.16731 0.24433 -0.00928 1 0.88
  O5
O
0.34741 0.36353 0.32118 1 0.95
  O6
O
0.56197 0.32609 0.44915 1 1.26
  O7
O
0.3158 0.25353 0.52237 1 0.89
  O8
O
0.32791 0.1782 0.16101 1 1.02
  O9
O
0.24094 -0.0034 0.01423 1 1.08
  O10
O
0.17608 0.15933 0.34733 1 1.17
  OW1
O2-(H2O)
0.22056 0.07549 0.76168 1 2.18
  OW2
O2-(H2O)
0.16099 0.3752 0.73814 1 2.49
  OW3
O2-(H2O)
-0.05881 0.0208 0.94934 1 2.99
  OW4
O2-(H2O)
0.47439 0.44438 0.80888 1 3.11
  H1
H
0.249 0.009 0.807 1 5.21
  H2
H
0.209 0.049 0.689 1 5.29
  H3
H
0.171 0.442 0.759 1 3.55
  H4
H
0.095 0.383 0.699 1 4.65
  H5
H
-0.077 0.029 1.0225 1 3.71
  H6
H
0.034 0.011 0.959 1 8.05
  H7
H
0.446 0.527 0.788 1 5.84
  H8
H
0.554 0.404 0.765 1 5.92