Database of Zeolite Structures
 
Framework Type -RON
Powder Diffraction Pattern for Roggianite
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: I 4/m c m   (# 140)   
  Cell parameters: a = 18.33 Å b = 18.33Å c = 9.16 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray single crystal refinement, Robs=0.034
  Reference: Giuseppetti, G., Mazzi, F., Tadini, C. and Galli, E.
N. Jb. Miner. Mh., 7, 307-314 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Ca1
Ca
0.1769 0.1769 0.25 1 1.34
  SI1
Si
0.1044 0.281 0 1 0.95
  SI2
Si
0.1159 0.0408 0 1 0.79
  BE1
Be
0.2619 0.2381 0 1 1.42
  AL1
Al
0.2177 0 0.25 1 0.87
  O1
O
0.1353 0.3647 0 1 1.26
  O2
O
0.1641 0.0579 0.1457 1 1.26
  O3
O
0.0579 0.2673 0.1461 1 1.74
  O4
O
0.0451 0.0936 0 1 1.66
  O5
O
0.1725 0.2246 0 1 1.18
  O6
O
0.2935 0.2065 0.1512 1 1.34
  H1
H
0.324 0.176 0.145 1 2.37
  H2O1
O2-(H2O)
0.445 0.055 0.264 0.41 17.37
  H2O2
O2-(H2O)
0.375 0.079 0 0.27 10.26
  H2O1
O2-(H2O)
0.445 0.055 0.264 0.41 17.37