Database of Zeolite Structures
 
Framework Type CSV
Powder Diffraction Pattern for CIT-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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space group: P -1   (# 2)   
  Cell parameters: a = 13.0187 Å b = 11.2063Å c = 9.3758 Å
    α = 92.82° β = 107.2° γ = 103.26 °
  Refinement:
  Reference: Schmidt, J.E., Xie, D., Rea, T. and Davis, M.E.
Chem. Sci., 6, 1728-1734 (2015)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  O1
O
0.2236 0.5059 0.0497 1 1.07
  O2
O
0.3564 0.4201 0.2714 1 1.07
  O3
O
0.324 0.6411 0.3146 1 1.07
  O4
O
0.1662 0.4463 0.286 1 1.07
  O5
O
0.3703 0.6646 0.9715 1 1.07
  O6
O
0.1691 0.5937 0.7893 1 1.07
  O7
O
0.2986 0.4377 0.8372 1 1.07
  O8
O
0.3411 0.2514 0.7003 1 1.07
  O9
O
0.4275 0.4816 0.665 1 1.07
  O10
O
0.2112 0.3738 0.5487 1 1.07
  O11
O
0.1312 0.5669 0.4991 1 1.07
  O12
O
1.0012 0.3462 0.3897 1 1.07
  O13
O
0.3314 0.0139 0.6712 1 1.07
  O14
O
0.5093 0.1725 0.6611 1 1.07
  O15
O
0.4571 0.1536 0.9168 1 1.07
  O16
O
0.4093 0.8471 0.8129 1 1.07
  O17
O
0.2014 0.7903 0.6425 1 1.07
  O18
O
0.3636 0.8314 0.5162 1 1.07
  O19
O
0.4693 0.3106 0.1474 1 1.07
  O20
O
0.4992 0.3135 0.4408 1 1.07
  Si1
Si
0.268 0.5033 0.2286 1 0.8
  Si2
Si
0.2646 0.5496 0.9108 1 0.8
  Si3
Si
0.321 0.3874 0.6886 1 0.8
  Si4
Si
0.1261 0.4313 0.4305 1 0.8
  Si5
Si
0.4105 0.1493 0.7367 1 0.8
  Si6
Si
0.3255 0.8692 0.6586 1 0.8
  Si7
Si
0.1261 0.6529 0.6366 1 0.8
  Si8
Si
0.4754 0.3911 0.2987 1 0.8
  Si9
Si
0.4638 0.762 0.9296 1 0.8
  Si10
Si
0.4203 0.7469 0.4335 1 0.8