Database of Zeolite Structures
 
Framework Type NES
Powder Diffraction Pattern for NU-87
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: P 1 21/c 1   (# 14)   
  Cell parameters: a = 14.324 Å b = 22.376Å c = 25.092 Å
    α = 90° β = 151.515° γ = 90 °
  Chemical Formula |H8 (H2O)x|1/2 [Al8Si128O272]1/2-NES
  Refinement: X-ray Rietveld refinement, Rexp=0.075, Rwp=0.14, RI=0.065
  Comment: unique axis b, cell choice 1
  Reference: Shannon, M.D., Casci, J.L., Cox, P.A. and Andrews, S.J.
Nature, 353, 417-420 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.64 0.1717 0.324 1 0
  Si2
Si
0.473 0.197 0.738 1 0
  Si3
Si
0.028 0.2218 0.5 1 0
  Si4
Si
0.228 0.001 0.178 1 0
  Si5
Si
0.226 0.0039 0.048 1 0
  Si6
Si
0.412 0.128 0.108 1 0
  Si7
Si
0.421 0.12 0.308 1 0
  Si8
Si
0.666 0.1299 0.737 1 0
  Si9
Si
0.654 0.1237 0.924 1 0
  Si10
Si
0.606 0.1816 0.496 1 0
  Si11
Si
0.604 0.1838 0.109 1 0
  Si12
Si
0.456 0.1822 0.536 1 0
  Si13
Si
0.451 0.1837 0.917 1 0
  Si14
Si
0.035 0.1941 0.1 1 0
  Si15
Si
0.038 0.2969 0.406 1 0
  Si16
Si
0.033 0.2154 0.307 1 0
  Si17
Si
0.031 0.2175 0.697 1 0
  O1
O
0.242 0.009 0.121 1 0
  O2
O
0.55 0.2367 0.284 1 0
  O3
O
0.87 0.1734 0.434 1 0
  O4
O
0.242 0.194 0.614 1 0
  O5
O
0.588 0.133 0.349 1 0
  O6
O
0.553 0.141 0.228 1 0
  O7
O
0.579 0.168 0.741 1 0
  O8
O
0.533 0.159 0.818 1 0
  O9
O
0.002 0.2773 0.526 1 0
  O10
O
-0.006 0.2429 0.423 1 0
  O11
O
0.001 0.003 0.083 1 0
  O12
O
0.35 0.0523 0.269 1 0
  O13
O
0.318 0.0626 0.066 1 0
  O14
O
0.675 0.0611 0.757 1 0
  O15
O
0.651 0.053 0.911 1 0
  O16
O
0.24 0.163 0.206 1 0
  O17
O
0.244 0.1761 0.023 1 0
  O18
O
0.88 0.152 0.833 1 0
  O19
O
0.873 0.146 1.031 1 0
  O20
O
0.508 0.133 0.409 1 0
  O21
O
0.535 0.134 0.116 1 0
  O22
O
0.533 0.137 0.619 1 0
  O23
O
0.563 0.138 0.935 1 0
  O24
O
0.521 0.2479 0.44 1 0
  O25
O
0.526 0.2499 0.587 1 0
  O26
O
0.555 0.163 0.531 1 0
  O27
O
0.509 0.167 0.006 1 0
  O28
O
0.838 0.178 0.605 1 0
  O29
O
0.837 0.18 0.221 1 0
  O30
O
0.223 0.176 0.414 1 0
  O31
O
0.219 0.176 0.793 1 0
  O32
O
0.026 0.2544 0.64 1 0
  O33
O
0.037 0.2734 0.345 1 0
  O34
O
0.036 0.236 0.248 1 0
  H2O1
O2-(H2O)
0.233 0.037 0.568 1 0
  H2O2
O2-(H2O)
0.39 0.016 0.917 1 0
  H2O3
O2-(H2O)
0.08 0.044 0.268 1 0
  H2O4
O2-(H2O)
-0.03 0.037 0.313 1 0
  H2O5
O2-(H2O)
0.01 0.065 0.61 1 0


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