Database of Zeolite Structures
 
Framework Type RHO
Powder Diffraction Pattern for Rho, Deuterated Berylloarsenate
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 =
    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 = 14.001 Å b = 14.001Å c = 14.001 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula [Be24As24O96]-RHO
  Refinement: Combined X-ray and neutron Rietveld refinement, neutron Rwp=0.041, X-ray Rwp=0.145
  Reference: Parise, J.B., Corbin, D.R., Gier, T.E., Harlow, R.L., Abrams, L. and Von Dreele, R.B.
Zeolites, 12, 360-368 (1992)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  RB1
Rb
0.5 0 0 1 4.89
  RB2
Rb
0.1903 0.1903 0.1903 1 7.74
  RB3
Rb
0.3716 0.3716 0.3716 0.87 7.74
  RB4
Rb
0.244 0 0 0.25 7.74
  BE1
Be
0.2173 0.9311 0.3717 1 4.34
  AS1
As
0.27446 0.12749 0.42737 1 0.79
  O1
O
0.2296 0.2349 0.3988 1 1.5
  O2
O
0.3882 0.1265 0.3899 1 0.95
  O3
O
0.2852 0.1055 0.5429 1 4.42
  O4
O
0.2094 0.0467 0.3679 1 1.34
  D2O1
O2-(D2O)
0.244 0 0 0.1 4.74
  D2O2
O2-(D2O)
0.066 0.066 0.066 0.23 4.74
  D2O3
O2-(D2O)
0.441 0.441 0.441 0.07 4.74


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