Database of Zeolite Structures
 
Framework Type YFI
Powder Diffraction Pattern for YNU-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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space group: C m m m   (# 65)   
  Cell parameters: a = 18.106 Å b = 31.736Å c = 12.576 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rwp=0.052, RB=0.025, Rexp=0.027,
  Reference: Nakazawa, N., Ikeda, T., Hiyoshi, N., Yoshida, Y., Han, Q., Inagaki, S. and Kubota, Y.
J. Am. Chem. Soc., 139, 7989-7997 (2017)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.1942 0.0474 0.5 0.9 2.34
  Si2
Si
0.4149 0.2386 0.3771 0.9 2.34
  Si3
Si
0.1425 0.1754 0.3011 0.9 2.34
  Si4
Si
0.4135 0 0.3751 0.9 2.34
  Si5
Si
0.0873 0.1226 0.5 0.9 2.34
  Si6
Si
0.2047 0.0493 0.1247 0.9 2.34
  Si7
Si
0.9157 0.1154 0.1261 0.9 2.34
  Si8
Si
0.305 0.0702 0.3151 0.9 2.34
  Si9
Si
0.3022 0.1629 0.3736 0.9 2.34
  Al1
Al
0.1942 0.0474 0.5 0.1 2.34
  Al2
Al
0.4149 0.2386 0.3771 0.1 2.34
  Al3
Al
0.1425 0.1754 0.3011 0.1 2.34
  Al4
Al
0.4135 0 0.3751 0.1 2.34
  Al5
Al
0.0873 0.1226 0.5 0.1 2.34
  Al6
Al
0.2047 0.0493 0.1247 0.1 2.34
  Al7
Al
0.9157 0.1154 0.1261 0.1 2.34
  Al8
Al
0.305 0.0702 0.3151 0.1 2.34
  Al9
Al
0.3022 0.1629 0.3736 0.1 2.34
  O1
O
0.3686 0.197 0.6507 1 3.2
  O2
O
0 0.1067 0.1559 1 3.2
  O3
O
0.5 0 0.349 1 3.2
  O4
O
0.0943 0.2478 0.5 1 3.2
  O5
O
0.5 0.2287 0.3488 1 3.2
  O6
O
0.8822 0.1537 0.1923 1 3.2
  O7
O
0.241 0.0562 0.3947 1 3.2
  O8
O
0.2303 0.1778 0.6907 1 3.2
  O9
O
0.6019 0 0.5 1 3.2
  O10
O
0.192 0 0.8473 1 3.2
  O11
O
0.9083 0.1256 0 1 3.2
  O12
O
0.7732 0.0554 0 1 3.2
  O13
O
0.1102 0.2221 0.3069 1 3.2
  O14
O
0.8708 0.0737 0.1546 1 3.2
  O15
O
0.2849 0.1588 0.5 1 3.2
  O16
O
0.6231 0.0416 0.3274 1 3.2
  O17
O
0.7254 0.0655 0.1967 1 3.2
  O18
O
0.6698 0.1179 0.3345 1 3.2
  O19
O
0.1076 0.1482 0.3949 1 3.2
  O20
O
0.1655 0 0.5 1 3.2
  O21
O
0.8772 0.0767 0.5 1 3.2
  O22
O
0 0.1164 0.5 1 3.2
  K1
K
0.5 0.1103 0.675 0.4481 10
  K2
K
0.5 0.5 0.7176 0.6798 10
  WO1
O2-(H2O)
0.25 0.25 0.22 0.071 3
  WO2
O2-(H2O)
0.5 0.5 0.05 0.038 3