Database of Zeolite Structures
 
Framework Type BPH
Powder Diffraction Pattern for Beryllophosphate-H
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: P 3 2 1   (# 150)   
  Cell parameters: a = 12.5815 Å b = 12.5815Å c = 12.4508 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |K7Na7 (H2O)20 | [Be14P14O56]-BPH
  Refinement: X-ray Rietveld refinement, Rwp=0.192, RF=0.106
  Reference: Harvey, G., Baerlocher, Ch. and Wroblewski, T.
Z. Kristallogr., 201, 113-123 (1992)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  NA1
Na
0.3333 0.6667 0.502 1 1.02
  NA2
Na
0.184 0.164 0.317 1.06 14.28
  K1
K
0.626 0 0.5 1 1.02
  K2
K
0.523 0 0 0.83 13.59
  BE1
Be
0.6667 0.3333 0.1311 1 0.09
  BE2
Be
0.3576 0.4981 0.2681 1 3.09
  BE3
Be
0.6996 0.5607 0.3819 1 0.33
  P1
P
0.3333 0.6667 0.1199 1 0.08
  P2
P
0.4907 0.3534 0.2699 1 1.74
  P3
P
0.5609 0.6992 0.3793 1 1.11
  O1
O
0.5696 0.3736 0.1701 1 3.24
  O2
O
0.3333 0.6667 -0.0013 1 2.46
  O3
O
0.4332 0.592 0.3659 1 0.09
  O4
O
0.4078 0.4054 0.252 1 0.09
  O5
O
0.5869 0.8005 0.2973 1 3.72
  O6
O
0.4231 0.7992 0.1584 1 0.96
  O7
O
0.4102 0.2168 0.2954 1 0.09
  O8
O
0.5842 0.4242 0.3611 1 1.74
  O9
O
0.6548 0.6592 0.3646 1 2.85
  O10
O
0.5705 0.7509 0.4945 1 1.65
  H2O1
O2-(H2O)
0.406 0.282 -0.002 1.25 7.41
  H2O2
O2-(H2O)
0.079 -0.07 0.16 0.83 18.54
  H2O3
O2-(H2O)
0.045 0.237 -0.116 1.06 12
  H2O4
O2-(H2O)
0.044 0.168 0.515 1.02 9.09
  H2O5
O2-(H2O)
0.647 0.622 0.129 0.92 10.65


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