Database of Zeolite Structures
 
Framework Type OFF
Powder Diffraction Pattern for Offretite
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 -6 m 2   (# 187)   
  Cell parameters: a = 13.291 Å b = 13.291Å c = 7.582 Å
    α = 90° β = 90° γ = 120 °
  Refinement: X-ray single crystal refinement, R=0.11
  Reference: Gard, J.A. and Tait, J.M.
Acta Crystallogr., B28, 825-834 (1972)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  K1
K
0 0 0.5 1 2.2
  MG
Mg
0.33333 0.66667 0 0.82 1.8
  CA1
Ca
0.66667 0.33333 0.377 0.39 3.3
  CA2
Ca
0 0 0.13 0.07 4
  SI1
Si
0.0027 0.2342 0.2085 1 0.88
  SI2
Si
0.093 0.4251 0.5 1 0.68
  O1
O
0.029 0.351 0.329 1 2.29
  O2
O
0.101 0.202 0.257 1 2.2
  O3
O
0.255 0.127 0.293 1 3.3
  O4
O
0.012 0.267 0 1 1.5
  O5
O
0.23 0.46 0.5 1 1.5
  O6
O
0.075 0.537 0.5 1 2
  H2O1
O2-(H2O)
0.33333 0.66667 0.261 0.9 1.7
  H2O2
O2-(H2O)
0.243 0.486 0 0.34 1.7
  H2O3
O2-(H2O)
0.16 0.52 0 0.14 2.6
  H2O4
O2-(H2O)
0.485 0.242 0.5 0.58 4
  H2O5
O2-(H2O)
0.562 0.438 0.172 0.47 4.7
  H2O6
O2-(H2O)
0.53 0.35 0 0.17 3
  H2O7
O2-(H2O)
0.66667 0.33333 0.24 0.3 1.6