Database of Zeolite Structures
 
Framework Type PCR
Powder Diffraction Pattern for IPC-4
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 m 1   (# 8)   
  Cell parameters: a = 20.114 Å b = 13.956Å c = 12.351 Å
    α = 90° β = 114.8° γ = 90 °
  Chemical Formula [Si60O120]-PCR
  Refinement: X-ray Rietveld refinement, Rwp=0.102, Rp=0.087
  Reference: Roth, W.J., Nachtigall, P., Morris, R.E., Wheatley, P.S., Seymour, V.R., Ashbrook, S.E., Chlubna, P., Grajciar, L., Polozij, M., Zukal, A., Shvets, O. and Cejka, J.
Nature Chemistry, , 628-633 (2013)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.4804 0.8046 0.3859 1 3.24
  Si2
Si
0.0761 0.1988 0.8576 1 3.24
  Si3
Si
0.8481 0.798 0.8542 1 3.24
  Si4
Si
0.8406 0.8001 0.5996 1 3.24
  Si5
Si
0.8265 0.7945 0.2418 1 3.24
  Si6
Si
0.7599 0.7042 0.9811 1 3.24
  Si7
Si
0.7471 0.6928 0.3717 1 3.24
  Si8
Si
0.4789 0.8073 0.6312 1 3.24
  Si9
Si
0.5012 0.795 0.0076 1 3.24
  Si10
Si
0.565 0.3004 0.2579 1 3.24
  Si11
Si
0.4523 0 0.9413 1 3.24
  Si12
Si
0.8795 0 0.3199 1 3.24
  Si13
Si
0.3978 0.5 0.9357 1 3.24
  Si14
Si
0.4988 0.5 0.8139 1 3.24
  Si15
Si
0.3651 0.5 0.5609 1 3.24
  Si16
Si
0.4826 0.5 0.2031 1 3.24
  Si17
Si
0.9326 0.5 0.3243 1 3.24
  Si18
Si
0.8275 0.5 0.433 1 3.24
  Si19
Si
0.9153 0.5 0.6768 1 3.24
  Si20
Si
0.8365 0.5 0.0556 1 3.24
  O1
O
0.4812 0.9077 0.3316 1 3.71
  O2
O
0.5499 0.766 0.7443 1 3.71
  O3
O
0.4218 0.7513 0.9485 1 3.71
  O4
O
0.4168 0.7278 0.6008 1 3.71
  O5
O
0.0485 0.093 0.8259 1 3.71
  O6
O
0.0379 0.2377 0.3571 1 3.71
  O7
O
0.0374 0.2723 0.1489 1 3.71
  O8
O
1.0021 0.4063 -0.0174 1 3.71
  O9
O
0.0313 0.0943 0.2145 1 3.71
  O10
O
0.0496 0.2401 0.9522 1 3.71
  O11
O
0.9574 0.4064 0.6662 1 3.71
  O12
O
1.0016 0.315 0.5226 1 3.71
  O13
O
0.8498 0.9082 0.8763 1 3.71
  O14
O
0.7805 0.5923 0.3652 1 3.71
  O15
O
0.7831 0.7507 0.8831 1 3.71
  O16
O
0.7935 0.7612 0.1033 1 3.71
  O17
O
0.6687 0.7024 0.9246 1 3.71
  O18
O
0.6555 0.6913 0.3166 1 3.71
  O19
O
0.8361 0.9071 0.2511 1 3.71
  O20
O
0.7872 0.5943 0.0047 1 3.71
  O21
O
0.7676 0.7677 0.2932 1 3.71
  O22
O
0.8183 0.9067 0.5565 1 3.71
  O23
O
0.8393 0.7784 0.7246 1 3.71
  O24
O
0.7792 0.7291 0.5055 1 3.71
  O25
O
0.9006 0.7406 0.3178 1 3.71
  O26
O
0.9159 0 0.0751 1 3.71
  O27
O
0.9557 0 0.3078 1 3.71
  O28
O
0.4705 0.5 0.9158 1 3.71
  O29
O
0.4341 0.5 0.6858 1 3.71
  O30
O
0.9074 0.5 0.8003 1 3.71
  O31
O
0.8661 0.5 0.1955 1 3.71
  O32
O
0.8992 0.5 1.0086 1 3.71
  O33
O
0.9043 0.5 0.426 1 3.71
  O34
O
0.8366 0.5 0.5673 1 3.71
  O35
O
0.8904 0 0.4544 1 3.71


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