Database of Zeolite Structures
 
Framework Type PHI
Powder Diffraction Pattern for Harmotome
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 21/m 1   (# 63)   
  Cell parameters: a = 9.879 Å b = 14.139Å c = 8.693 Å
    α = 90° β = 124.81° γ = 90 °
  Refinement: X-ray single crystal refinement, Rw=0.039
  Comment: unique axis b
  Reference: Rinaldi, R., Pluth, J.J. and Smith, J.V.
Acta Crystallogr., B30, 2426-2433 (1974)

Rinaldi, R., Pluth, J.J. and Smith, J.V.
Acta Crystallogr., B30, 2426-2433 (1974)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  BA
Ba
0.8629 0.25 0.19441 1 1.79
  CA
Ca
0.5869 0.6286 0.4799 0.15 0
  SI1
Si
0.7367 0.0248 0.284 0.75 0.82
  SI2
Si
0.4214 0.141 0.0136 0.75 0.77
  SI3
Si
0.0577 0.0075 0.2898 0.75 0.78
  SI4
Si
0.1216 0.139 0.0375 0.75 0.85
  AL1
Al
0.7367 0.0248 0.284 0.25 0.82
  AL2
Al
0.4214 0.141 0.0136 0.25 0.77
  AL3
Al
0.0577 0.0075 0.2898 0.25 0.78
  AL4
Al
0.1216 0.139 0.0375 0.25 0.85
  O1
O
0.1042 0.0896 0.1958 1 2.45
  O2
O
0.647 0.5726 0.1679 1 1.8
  O3
O
0.6163 0.1186 0.1792 1 1.58
  O4
O
0.005 0.9083 0.1711 1 2.05
  O5
O
0.9057 0.0515 0.2955 1 1.47
  O6
O
0.3137 0.3709 0.1017 1 1.84
  O7
O
0.7808 0.4856 0.4976 1 1.68
  O8
O
0.5885 0.75 0.0573 1 1.76
  O9
O
0.0661 0.25 0.0256 1 1.99
  H2O1
O2-(H2O)
0.8004 0.75 0.4889 1 5.5
  H2O2
O2-(H2O)
0.1148 0.75 0.4593 1 4.8
  H2O3
O2-(H2O)
0.3027 0.8628 0.1324 1 5.8
  H2O4
O2-(H2O)
0.4611 0.75 0.5134 1 47
  H2O5
O2-(H2O)
0.5 0.5 0.5 1 35