Database of Zeolite Structures
 
Framework Type -CHI
Powder Diffraction Pattern for Chiavennite
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 n a b   (# 60)   
  Cell parameters: a = 8.729 Å b = 31.326Å c = 4.903 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Ca4 Mn4 (H2O)8 | [Be8Si20O52(OH)8]--CHI
  Refinement: X-ray single crystal refinement, R=0.041
  Comment: non-standard -cba setting
  Reference: Tazzoli, V., Domeneghetti, M.C., Mazzi, F. and Cannillo, E.
Eur. J. Mineral., 7, 1339-1344 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  CA
Ca
0.25 0.08789 0 1 1.45
  MN
Mn
0 0 0 1 1.2
  SI1
Si
0.25 0.00131 0.5 1 0.98
  SI2
Si
0.58376 0.23216 0.10475 1 1.46
  SI3
Si
0.14247 -0.13511 0.2436 1 1.53
  BE1
Be
-0.00037 0.05722 -0.42986 1 0.69
  O1
O
0.13917 -0.02785 0.31336 1 1.22
  O2
O
0.1517 0.03243 -0.29572 1 1.21
  O3
O
0.04143 0.23906 0.13475 1 3.23
  O4
O
0.25 -0.24779 0 1 2.25
  O5
O
0.25 -0.11875 0 1 6.1
  O6
O
0.25 -0.13872 0.5 1 0.28
  O7
O
0.07997 -0.18239 0.17734 1 2.7
  O8
O
0.00055 -0.10438 0.2705 1 1.63
  OH
O1-(OH)
0.01254 0.05814 0.24296 1 1.63
  H2O
O2-(H2O)
0.15815 0.14739 0.26022 1 2.93