Database of Zeolite Structures
 
Framework Type SIV
Powder Diffraction Pattern for SIZ-7
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: C 1 2/c 1   (# 15)   
  Cell parameters: a = 10.2959 Å b = 14.3715Å c = 28.599 Å
    α = 90° β = 91.094° γ = 90 °
  Chemical Formula [Al19.20Co12.80P32O128]-SIV
  Refinement: X-ray (synchrotron) single crystal refinement, R1 (for I>2 sigma(I)) =0.060, wR2 (all data) = 0.200
  Comment: unique axis b, cell choice 1
  Reference: Parnham, E.R. and Morris, R.E.
J. Am. Chem. Soc., 128, 2204-2205 (2006)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Co1
Co
0.14313 0.14156 0.36813 0.75 2
  Al1
Al
0.14313 0.14156 0.36813 0.25 2
  Co2
Co
0.6367 0.02467 0.30798 0.35 1.378
  Al2
Al
0.6367 0.02467 0.30798 0.65 1.378
  Co3
Co
-0.14425 -0.00331 0.4415 0.35 1.384
  Al3
Al
-0.14425 -0.00331 0.4415 0.65 1.384
  Co4
Co
0.35305 -0.12646 0.38162 0.15 1.294
  Al4
Al
0.35305 -0.12646 0.38162 0.85 1.294
  P5
P
0.33433 0.02713 0.30251 1 1.748
  P6
P
0.16042 -0.0142 0.44591 1 1.887
  P7
P
-0.16274 0.15241 0.36553 1 1.823
  P8
P
0.655 -0.13356 0.38365 1 1.894
  O1
O
0.469 0.0665 0.31158 1 2.645
  O2
O
0.5176 -0.1176 0.40153 1 3.426
  O3
O
0.0218 -0.0449 0.43524 1 3.268
  O4
O
0.316 -0.0628 0.32936 1 3.103
  O5
O
0.1875 0.0794 0.42384 1 3.213
  O6
O
-0.0299 0.1314 0.34604 1 3.292
  O7
O
0.6861 0.0029 0.24868 1 5.369
  O8
O
0.2521 -0.0874 0.42755 1 4.721
  O9
O
-0.1769 0.1074 0.41293 1 3.576
  O10
O
0.6666 -0.0868 0.3365 1 3.489
  O11
O
0.2317 0.0967 0.31535 1 4.871
  O12
O
0.3146 -0.2438 0.3693 1 5.424
  O13
O
-0.1861 0.0096 0.50182 1 5.163
  O14
O
0.1847 0.2654 0.3793 1 6.134
  O15
O
0.7328 0.1175 0.33236 1 5.598
  O16
O
-0.2492 -0.0936 0.41838 1 5.582


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