Database of Zeolite Structures
 
Framework Type RHO
Powder Diffraction Pattern for Pahasapaite
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 2 3   (# 197)   
  Cell parameters: a = 13.781 Å b = 13.781Å c = 13.781 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Be24P24O96]-RHO
  Refinement: X-ray single crystal refinement, Rw=0.035
  Reference: Rouse, R.C., Peacor, D.R. and Merlino, S.
Am. Mineral., 74, 1195-1202 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  LI
Li
0.3013 0.3013 0.3013 1 1.89
  LI
Li
0.3013 0.3013 0.3013 1 1.89
  NA
Na
0.3615 0.0357 0.0301 0.008 3.66
  K1
K
0.3615 0.0357 0.0301 0.05 3.66
  CA
Ca
0.3615 0.0357 0.0301 0.229 3.66
  BE
Be
0.4207 0.121 0.2675 1 0.76
  P1
P
0.2771 0.124 0.4224 1 0.71
  O1
O
0.2246 0.2178 0.3914 1 0.95
  O2
O
0.3781 0.1245 0.3766 1 1.16
  O3
O
0.3791 0.0329 0.2041 1 1.18
  O4
O
0.216 0.0383 0.3889 1 1.16
  H2O1
O2-(H2O)
0.3851 0.3851 0.3851 1 3.08
  H2O2
O2-(H2O)
0.4768 0 0 0.5 1.68
  H2O3
O2-(H2O)
0.2171 0.1095 0.0714 0.5 4
  H2O4
O2-(H2O)
0.2459 0.0765 0.0504 0.5 6.58