Database of Zeolite Structures
 
Framework Type YUG
Powder Diffraction Pattern for Yugawaralite
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 1 c 1   (# 7)   
  Cell parameters: a = 6.7 Å b = 13.972Å c = 10.039 Å
    α = 90° β = 111.07° γ = 90 °
  Chemical Formula [Al4Si12O32]-YUG
  Refinement: Neutron single crystal refinement, Rw=0.045
  Comment: unique axis b, cell choice 1
  Reference: Kvick, Å., Artioli, G. and Smith, J.V.
Z. Kristallogr., 174, 265-281 (1986)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  CA1
Ca
0.05134 0.21654 0.42364 1 0.44
  SI1
Si
0.34121 0.14798 0.98083 1 0.25
  SI2
Si
0.71051 0.0365 0.19124 1 0.26
  SI3
Si
0.40911 0.1245 0.69431 1 0.22
  SI4
Si
0.02736 0.47598 0.43748 1 0.22
  SI5
Si
0.36039 0.37327 0.96046 1 0.24
  SI6
Si
0.74211 0.49757 0.62097 1 0.24
  AL1
Al
0 0.0071 0 1 0.21
  AL2
Al
0.39614 0.35598 0.65361 1 0.21
  O1
O
0.10689 0.1038 0.94844 1 0.54
  O2
O
0.85591 0.04834 0.09817 1 0.58
  O3
O
0.19153 0.07642 0.59056 1 0.48
  O4
O
0.50365 0.10778 0.13425 1 0.41
  O5
O
0.43489 0.11736 0.86004 1 0.65
  O6
O
0.61915 0.07317 0.67971 1 0.46
  O7
O
0.84451 0.06416 0.35574 1 0.44
  O8
O
0.33904 0.26252 -0.00394 1 0.64
  O9
O
0.39913 0.23277 0.63939 1 0.47
  O10
O
0.1638 0.42664 0.98834 1 0.47
  O11
O
0.83032 0.48293 0.49303 1 0.49
  O12
O
0.17154 0.38236 0.49904 1 0.42
  O13
O
0.57911 0.41154 0.08345 1 0.48
  O14
O
0.36053 0.3932 0.80583 1 0.54
  O15
O
0.62998 0.40026 0.64 1 0.48
  O16
O
0.93634 0.47014 0.26478 1 0.4
  O100
O
0.98759 0.24929 0.17041 0.774 0.97
  O101
O
0.04165 0.27602 0.20621 0.182 3.79
  H11
H
0.95821 0.19582 0.10667 0.825 3
  H12
H
0.03505 0.30007 0.12817 0.883 3.55
  H13
H
0.05913 0.34986 0.21315 0.157 4.47
  O20
O
0.9031 0.23331 0.61844 1 0.89
  H21
H
0.87936 0.18305 0.67456 1 3.25
  H22
H
0.81676 0.28638 0.62799 1 2.36
  O30
O
0.70811 0.29016 0.32835 0.978 0.94
  H31
H
0.59175 0.2728 0.34773 0.482 3
  H32
H
0.65286 0.33338 0.39098 0.417 3.38
  H33
H
0.66062 0.32229 0.23748 1.001 2.31
  O40
O
0.3692 0.15938 0.36919 0.887 1.23
  O41
O
0.33283 0.12668 0.35814 0.128 1.35
  H41
H
0.39007 0.14373 0.28329 0.91 2.5
  H42
H
0.49359 0.13517 0.44553 0.704 2.88
  H43
H
0.45146 0.15376 0.40785 0.314 15.99
  H51
H
0.90889 0.20607 0.91977 0.098 1.42
  H52
H
0.87863 0.31721 0.90312 0.119 4.9
  O50
O
0.81646 0.25961 0.92491 0.119 1.42