Database of Zeolite Structures
 
Framework Type CAN
Powder Diffraction Pattern for Cancrinite
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 63   (# 173)   
  Cell parameters: a = 12.635 Å b = 12.635Å c = 5.115 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [[Al - Si - O]]-CAN
  Refinement: X-ray single crystal refinement, R=0.04
  Reference: Smolin, Y.I., Shepelev, Y.F., Butikova, I.K. and Kobyakov, I.B.
Kristallografiya, 26, 63-66 (1981)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA1
Na
0.6667 0.3333 0.1354 1 1.86
  NA2
Na
0.1254 0.2521 0.2943 1 1.21
  SI1
Si
0.33 0.4115 0.75 1 0.32
  AL1
Al
0.0772 0.4121 0.75 1 0.27
  O1
O
0.2019 0.4035 0.6586 1 0.56
  O2
O
0.1157 0.5619 0.7248 1 0.74
  O3
O
0.0329 0.3526 0.0588 1 0.69
  O4
O
0.3161 0.3582 0.0486 1 0.72
  C1
C
0 0 0.173 0.595 3.27
  O5
O
0.1179 0.0603 0.173 0.6 1.57
  H2O1
O2-(H2O)
0.378 0.701 0.179 0.333 5.28