Database of Zeolite Structures
 
Framework Type LIO
Powder Diffraction Pattern for Liottite
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: P -6   (# 174)   
  Cell parameters: a = 12.87 Å b = 12.87Å c = 16.096 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Na9.96(K,Ca)8.04Ca6(SO4)5Cl3.3F0.5| [Al18Si18O72]-LIO
  Refinement: X-ray single crystal refinement, Rp = 0.0365, Rwp = 0.0829
  Reference: Ballirano, P., Merlino, S. and Bonaccorsi, E.
Can. Mineral., 34, 1021-1030 (1996)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.9954 0.7437 0 1 0.61
  Al1
Al
0.3339 0.4088 0.833 1 0.64
  Si2
Si
0.6718 0.0822 0.6637 1 0.59
  Al2
Al
0.3364 0.4097 0.5 1 0.56
  Si3
Si
0.5852 0.6661 0.8329 1 0.61
  Al3
Al
0.7378 0.7488 0 1 0.6
  Si4
Si
0.5873 0.67 0.5 1 0.57
  Al4
Al
0.9282 0.3431 0.6635 1 0.62
  O1
O
0.8771 0.1258 0 1 1.97
  O2
O
0.1025 0.8798 0 1 1.63
  O3
O
0.9943 0.6706 0.9182 1 1.5
  O4
O
0.6631 0.6698 0.9119 1 1.6
  O5
O
0.2179 0.7886 0.8253 1 1.65
  O6
O
0.4501 0.5552 0.8386 1 1.65
  O7
O
0.3463 0.331 0.7491 1 1.41
  O8
O
0.6574 0.656 0.7543 1 1.52
  O9
O
0.5464 0.4367 0.6545 1 1.34
  O10
O
0.7933 0.2105 0.6632 1 2.1
  O11
O
0.6772 0.0062 0.5856 1 1.41
  O12
O
0.6659 0.6735 0.5794 1 1.4
  O13
O
0.2173 0.7836 0.5 1 1.56
  O14
O
0.454 0.5557 0.5 1 1.17
  Ca1
Ca
0.3333 0.6667 0.5 1 1.28
  Ca2
Ca
0.3333 0.6667 0.833 1 1.36
  Ca3
Ca
0 0 0.9783 0.5 1.73
  Ca4
Ca
0.6667 0.3333 0.3915 0.5 1.51
  Ca5
Ca
0.6667 0.3333 0.3436 0.5 2.32
  K1
K
0.8463 0.1651 0.5 0.572 1.34
  K11
K
0.857 0.143 0.5 0.182 1.34
  K2
K
0.1125 0.8864 0.6651 0.684 3.1
  K22
K
0.145 0.851 0.675 0.074 3.1
  K3
K
0.8364 0.1722 0.8313 0.694 1.96
  K33
K
0.816 0.191 0.847 0.058 1.96
  K4
K
0.5543 0.4458 0 0.822 2.67
  F1
F
0.7476 0.27 0.5 0.167 2.02
  Cl1
Cl
0.3333 0.6667 0 1 5.78
  Cl2
Cl
0.6667 0.3333 0.5 0.5 12.7
  Cl3
Cl
0.3333 0.6667 0.3335 1 5.86
  S1
S
0 0 0.7971 0.5 1.36
  S11
S
0.977 0.013 0.7874 0.167 2.67
  S2
S
0.0357 0.017 0.5 0.333 2.75
  S3
S
0.6667 0.3333 0.8568 1 3.24
  O21
O
0 0 0.886 0.5 7.94
  O22
O
0.1213 0.0582 0.7676 0.667 5.83
  O23
O
0.056 0.094 0.723 0.167 9.11
  O24
O
0.119 0.054 0.845 0.333 6.82
  O25
O
0.119 0.058 0.426 0.333 5.12
  O26
O
0.11 0.051 0.479 0.333 10.65
  O27
O
0.6667 0.3333 0.2409 0.5 2.76
  O28
O
0.7285 0.4595 0.8789 0.667 2.89
  O29
O
0.692 0.298 0.211 0.167 7.35
  O30
O
0.728 0.288 0.913 0.333 10.11