Database of Zeolite Structures
 
Framework Type JBW
Powder Diffraction Pattern for Nepheline Hydrate
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 m c 21   (# 51)   
  Cell parameters: a = 7.503 Å b = 8.233Å c = 5.23 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray single crystal refinement, R=0.039
  Reference: Rheinhardt, A., Hellner, E. and Ahsbahs, H.
Fortsch. Mineral., 60, 175-176 (1982)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0.5 0.1774 0.466 1 1.9
  NA2
Na
0 0.419 0.106 0.5 4.9
  SI
Si
0.2173 0.106 0 0.5 0.9
  SI
Si
0.2173 0.106 0 0.5 0.9
  AL
Al
0.2173 0.106 0 0.5 0.9
  AL
Al
0.2173 0.106 0 0.5 0.9
  O1
O
0 0.142 0.014 1 1.8
  O2
O
0.5 0.5628 0.17 1 1.8
  O3
O
0.2849 0.0326 0.718 1 2
  O4
O
0.3204 0.1833 0.061 1 1.8
  H2O1
O2-(H2O)
0 0.33 0.514 0.25 2.9
  H2O2
O2-(H2O)
0 0.47 0.538 0.25 3.9