Database of Zeolite Structures
 
Framework Type NAT
Powder Diffraction Pattern for Scolecite
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: C 1 c 1   (# 141)   
  Cell parameters: a = 6.5222 Å b = 18.9678Å c = 9.8398 Å
    α = 90° β = 109.972° γ = 90 °
  Refinement: X-ray single crystal refinement, Rw=0.031
  Comment: unique axis b, cell choice 1
  Reference: Smith, J.V., Pluth, J.J., Artioli, G. and Ross, F.K.
Proc. 6th Int. Zeolite Conf., , pp. 842-850 (1984)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  CA1
Ca
0.16217 0.14321 0.05204 1 0.76
  SI1
Si
0.5 0.37057 0 1 0.44
  SI2
Si
0.22996 0.33185 0.20022 1 0.43
  SI3
Si
0.54002 0.08259 0.33102 1 0.42
  AL1
Al
0.93441 0.46209 0.09971 1 0.45
  AL2
Al
0.35577 0.21663 0.43387 1 0.43
  O1
O
0.5425 0.03146 0.4608 1 0.85
  O2
O
0.4471 0.04597 0.1174 1 0.66
  O3
O
0.3834 0.15127 0.3157 1 0.77
  O4
O
0.1153 0.19942 0.4684 1 0.79
  O5
O
0.3536 0.29954 0.3584 1 0.63
  O6
O
0.0863 0.27133 0.0907 1 0.8
  O7
O
0.4143 0.3586 0.1343 1 0.91
  O8
O
0.0764 0.39545 0.215 1 0.89
  O9
O
0.7889 0.11007 0.3566 1 0.82
  O10
O
0.6603 0.43692 0.0339 1 0.92
  H2O1
O2-(H2O)
0.8906 0.0803 0.1082 1 2.22
  H2O2
O2-(H2O)
0.908 0.3263 0.4407 1 2.33
  H2O3
O2-(H2O)
0.5787 0.4454 0.3742 1 1.81