Database of Zeolite Structures
 
Framework Type LAU
Powder Diffraction Pattern for Leonhardite
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

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Crystal Data
  Space Group: C 1 2/m 1   (# 12)   
  Cell parameters: a = 14.69 Å b = 13.061Å c = 7.574 Å
    α = 90° β = 112.01° γ = 90 °
  Chemical Formula [Si16.40Al7.60O48]-LAU
  Refinement: Neutron single crystal refinement, RF2=0.084, T = 15K.
  Comment: unique axis b, cell choice 1
  Reference: Artioli, G., Smith, J.V. and Kvick, Å
Zeolites, 9, 377-391 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.2381 0.38177 0.15515 1 0.74
  SI2
Si
0.08281 0.38285 0.32651 1 0.71
  SI3
Si
0.12982 0.30997 0.73198 0.05 0.76
  AL
Al
0.12982 0.30997 0.73198 0.95 0.76
  O1
O
0.25981 0.5 0.22658 1 0.9
  O2
O
0.21108 0.37669 0.92717 1 0.96
  O3
O
0.14973 0.3813 0.5533 1 1.01
  O4
O
0.14659 0.33896 0.20664 1 0.94
  O5
O
0.33598 0.31686 0.26834 1 0.94
  O6
O
0.05002 0.5 0.26109 1 0.9
  O7
O
0.01051 0.31005 0.71791 1 1.06
  CA
Ca
0.2754 0.5 0.75776 1 1.06
  O11
O
0.41286 0.5 0.0357 0.13 2.64
  O12
O
0.41489 0.45514 0.05147 0.311 1.78
  O13
O
0.5 0.43199 0.5 0.45 1.97
  O14
O
0.38445 0.4256 0.62407 0.327 1.57
  O15
O
0.37628 0.38162 0.6589 0.2 2.39
  O16
O
0.39527 0.37909 0.77087 0.286 2.91
  O17
O
0.4029 0.38065 0.84035 0.143 1.38
  O18
O
0.41917 0.37517 0.98301 0.113 1.55
  H1
H
0.47394 0.43341 0.03731 0.224 3.13
  H2
H
0.47076 0.5 0.05896 0.08 3.65
  H3
H
0.45425 0.47073 0.11239 0.123 3.86
  H4
H
0.40834 0.38935 0.12684 0.132 4.03
  H5
H
0.41832 0.42092 0.16151 0.224 3.55
  H6
H
0.44714 0.38924 0.41741 0.433 2.73
  H7
H
0.37143 0.37046 0.52675 0.456 3.45
  H8
H
0.36681 0.3941 0.53068 0.089 3.72
  H9
H
0.42706 0.47454 0.59007 0.314 2.47
  H10
H
0.42967 0.39404 0.66218 0.14 2.15
  H11
H
0.41716 0.33596 0.73197 0.145 2.36
  H12
H
0.44065 0.37303 0.73626 0.155 3.32
  H13
H
0.38262 0.30594 0.74108 0.126 4.21
  H14
H
0.37938 0.29567 0.81611 0.215 2.59
  H15
H
0.40073 0.33226 0.82437 0.09 3.38
  H16
H
0.47481 0.39229 0.89948 0.101 3.75
  H17
H
0.41649 0.3117 0.9017 0.141 3.35


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