Database of Zeolite Structures
 
Framework Type CAN
Powder Diffraction Pattern for Tiptopite
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 = 11.655 Å b = 11.655Å c = 4.692 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula [Be6P6O24]-CAN
  Refinement: X-ray single crystal refinement, Rw=0.048
  Reference: Peacor, D.R., Rouse, R.C. and Ahn, J.-H.
Am. Mineral., 72, 816-820 (1987)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  LI
Li
0.2207 0.1137 0.7486 0.483 2.32
  NA
Na
0.2207 0.1137 0.7486 0.283 2.32
  K
K
0.3333 0.6667 0.253 1 2.04
  CA
Ca
0.2207 0.1137 0.7486 0.1167 2.32
  BE
Be
0.338 0.418 0.746 1 0.63
  P1
P
0.0851 0.4167 0.75 1 0.5
  O1
O
0.1902 0.3843 0.6518 1 0.97
  O2
O
0.1378 0.5647 0.7027 1 0.75
  O3
O
0.0547 0.3801 0.0688 1 0.95
  O4
O
0.3302 0.3747 0.0862 1 0.65
  O5
O
0 0 0.253 1 2.67
  O6
O
0.064 0.13 0.378 0.25 1.58
  O7
O
0.066 0.13 0.097 0.25 1.58
  O8
O
0.168 0.322 0.236 0.17 1.58