Database of Zeolite Structures
 
Framework Type -ERS
Powder Diffraction Pattern for ECNU-46, calcined, rehydrated
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 -6 2 c   (# 190)   
  Cell parameters: a = 19.6532 Å b = 19.6532Å c = 14.0598 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(H2O)45.8| [Si62O118(OH)12]--ERS
  Refinement: X-ray Rietveld refinement, Rwp=0.207, RB=0.031, Rexp=0.146
  Reference: Luo, Y., Xu, H., Han, Y., Tong, W., Jiao, M., Wang, N., Jiang, J., Hu, W., Wang, C., Zou, X. and Wu, P.
Nature Synthesis, 4, 453–461 (2025)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.4737 0.0643 0.25 1 3.2
  Si2
Si
0.4084 0.1816 0.25 1 3.2
  Si3
Si
0.492 0.2825 0.079 1 3.2
  Si4
Si
0.6666 0.3333 0.139 1 3.2
  Si5
Si
0.5283 0.4486 0.0539 1 3.2
  Si2
Si
0.4084 0.1816 0.25 1 3.2
  Si3
Si
0.492 0.2825 0.079 1 3.2
  Si4
Si
0.6666 0.3333 0.139 1 3.2
  Si5
Si
0.5283 0.4486 0.0539 1 3.2
  Si6
Si
0.0939 0.4033 0.25 1 3.2
  Si10
Si
0.1851 0.5067 0.0689 1 3.2
  Si12
Si
0.3333 0.6666 0.137 1 3.2
  O1
O
0.393 0.985 0.25 1 3.5
  O2
O
0.521 0.066 0.16 1 3.5
  O3
O
0.454 0.134 0.25 1 3.5
  O4
O
0.316 0.124 0.25 1 3.5
  O5
O
0.434 0.2361 0.161 1 3.5
  O6
O
0.5799 0.309 0.1084 1 3.5
  O7
O
0.4842 0.356 0.054 1 3.5
  O8
O
0.6666 0.3333 0.25 1 3.5
  O9
O
0.476 0.476 0 1 3.5
  O11
O
0.07 0.313 0.25 1 3.5
  O12
O
0.142 0.45 0.157 1 3.5
  O13
O
0.125 0.5164 0.003 1 3.5
  O14
O
0.226 0.47 0.009 1 3.5
  O18
O
0.2515 0.592 0.1016 1 3.5
  O21
O
0.3333 0.6666 0.25 1 3.5
  Ow1
O
-0.084 -0.359 -0.287 0.32 10
  Ow2
O
-0.164 -0.184 -0.348 0.5 10
  Ow3
O
0.053 0.084 -1.192 0.5 10
  Ow4
O
-0.113 -0.239 1.089 0.5 10
  Ow5
O
0.174 0.246 -0.965 0.5 10
  Ow6
O
0.056 -0.033 -0.457 0.5 10
  Ow7
O
-0.018 0.245 0.491 0.5 10
  Ow8
O
-0.055 -0.232 1.691 0.5 10


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