Database of Zeolite Structures
 
Framework Type CGF
Powder Diffraction Pattern for Cobalt Gallium Phosphate-5
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 1 2/a 1   (# 15)   
  Cell parameters: a = 15.002 Å b = 17.688Å c = 15.751 Å
    α = 90° β = 97.24° γ = 90 °
  Chemical Formula |(DABCO)4|2 [Co8Ga10P18O72]2-CGF
DABCO = C6H12N2 = triethylenediamine
= 1,4-diazabicyclo[2.2.2]octane
SMILES: C1CN2CCN1CC2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R = 0.0704, Rw = 0.0850
  Comment: unique axis b, cell choice 3
  Reference: Chippindale, A.M. and Cowley, A.R.
Zeolites, 18, 176-181 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
0.75 0.29158 0.5 0.5556 1.47
  Co1
Co
0.75 0.29158 0.5 0.4444 1.47
  Ga2
Ga
0.32984 0.16923 0.18415 0.5556 1.63
  Co2
Co
0.32984 0.16923 0.18415 0.4444 1.63
  Ga3
Ga
0.42202 0.24028 0.41491 0.5556 1.45
  Co3
Co
0.42202 0.24028 0.41491 0.4444 1.45
  Ga4
Ga
0.63514 0.18555 0.24494 0.5556 1.63
  Co4
Co
0.63514 0.18555 0.24494 0.4444 1.63
  Ga5
Ga
0.52517 0.40972 0.18697 0.5556 2.16
  Co5
Co
0.52517 0.40972 0.18697 0.4444 2.16
  P6
P
0.361 0.3363 0.252 1 1.71
  P7
P
0.5774 0.2711 0.0693 1 1.47
  P8
P
0.6822 0.3463 0.3219 1 2.04
  P9
P
0.4756 0.0936 0.307 1 1.55
  P10
P
0.25 0.289 0.5 1 1.98
  O1
O
0.8277 0.2249 0.4553 1 3.05
  O2
O
0.7114 0.364 0.4163 1 2.79
  O3
O
0.4202 0.0985 0.2176 1 2.56
  O4
O
0.2386 0.148 0.2461 1 3.96
  O5
O
0.3731 0.2661 0.1994 1 3.44
  O6
O
0.2983 0.1586 0.0673 1 2.83
  O7
O
0.4106 0.325 0.3414 1 2.87
  O8
O
0.4355 0.1478 0.3661 1 2.98
  O9
O
0.5182 0.2648 0.4944 1 3.17
  O10
O
0.3135 0.2365 0.4613 1 3.71
  O11
O
0.5739 0.2161 0.1438 1 3.06
  O12
O
0.5731 0.1122 0.298 1 3.34
  O13
O
0.6558 0.2632 0.3183 1 4.52
  O14
O
0.7439 0.1405 0.2334 1 4.74
  O15
O
0.6056 0.3974 0.2906 1 3.55
  O16
O
0.4009 0.403 0.2099 1 2.23
  O17
O
0.5493 0.3499 0.0891 1 2.68
  O18
O
0.5272 0.5173 0.1552 1 2.59
  N1
N
0.8049 0.5046 0.0671 1 2.65
  N2
N
0.987 0.0584 0.042 1 6.21
  C1
C
0.854 0.512 -0.009 0.5 4.69
  C2
C
0.74 0.569 0.066 0.5 4.23
  C3
C
0.753 0.4328 0.06 0.5 4.38
  C4
C
0.713 0.519 0.088 0.5 5
  C6
C
0.807 0.4306 0.024 0.5 5.02
  C5
C
0.831 0.564 0.01 0.5 5.01
  C7
C
0.993 0.074 -0.049 0.5 7.1
  C8
C
0.917 -0.001 0.049 0.5 4.87
  C9
C
1.075 0.027 0.081 0.5 13.81
  C10
C
1.018 -0.004 0.102 0.5 6.3
  C11
C
1.059 0.075 -0.011 0.5 5.74
  C12
C
0.907 0.031 -0.016 0.5 16.12


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)