Database of Zeolite Structures
 
Framework Type GIS
Powder Diffraction Pattern for Gobbinsite
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 m n 21   (# 141)   
  Cell parameters: a = 10.108 Å b = 9.766Å c = 10.171 Å
    α = 90° β = 90° γ = 90 °
  Refinement: X-ray Rietveld refinement, Rwp=0.136, RF=0.126
  Reference: McCusker, L.B., Baerlocher, Ch. and Nawaz, R.
Z. Kristallogr., 171, 281-289 (1985)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  NA
Na
0.247 0.228 0.284 0.65 9.16
  K1
K
0.5 -0.071 0.615 0.85 9.16
  SI1
Si
0.156 0.432 -0.191 0.625 2.05
  SI2
Si
0.154 0.11 -0.242 0.625 2.05
  SI3
Si
0.345 0.073 0 0.625 2.05
  SI4
Si
0.348 0.389 0.048 0.625 2.05
  AL1
Al
0.156 0.432 -0.191 0.375 2.05
  AL2
Al
0.154 0.11 -0.242 0.375 2.05
  AL3
Al
0.345 0.073 0 0.375 2.05
  AL4
Al
0.348 0.389 0.048 0.375 2.05
  O1
O
0.186 0.275 -0.241 1 1.82
  O2
O
0 0.441 -0.162 1 1.82
  O3
O
0.2 0.538 -0.309 1 1.82
  O4
O
0.254 0.459 -0.061 1 1.82
  O5
O
0 0.074 -0.197 1 1.82
  O6
O
0.198 0.048 -0.394 1 1.82
  O7
O
0.254 0.046 -0.138 1 1.82
  O8
O
0.312 0.226 0.059 1 1.82
  O9
O
0.5 0.073 -0.026 1 1.82
  O10
O
0.5 0.414 0.009 1 1.82
  H2O1
O2-(H2O)
0.5 0.243 0.321 1.1 9.16
  H2O2
O2-(H2O)
0 0.395 0.146 1.45 9.16
  H2O3
O2-(H2O)
0 0.314 0.306 0.9 9.16
  H2O4
O2-(H2O)
0.341 0.271 0.559 1.275 9.16
  H2O5
O2-(H2O)
0.5 0.338 0.6 1.45 9.16