Database of Zeolite Structures
 
Framework Type MAR
Powder Diffraction Pattern for Marinellite
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 3 1 c   (# 159)   
  Cell parameters: a = 12.88 Å b = 12.88Å c = 31.761 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Na31K11Ca6 (SO4)8 Cl2 (H2O)3.4| [Al36Si36O144]-MAR
  Refinement: twinned singel crystal, X-ray refinement on F2 with SHELXL, RF = 0.098, wR2 = 0.254
  Reference: Bonaccorsi, E. and Orlandi, P.
Eur. J. Mineral., 15, 1019-1027 (2003)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.251 0.9984 0.0144 1 0.7
  Si2
Si
0.9171 0.5809 0.0975 1 0.7
  Si3
Si
0.9164 0.5839 0.4302 1 0.7
  Si4
Si
0.5863 0.6698 0.18 1 0.7
  Si5
Si
0.585 0.6716 0.3468 1 0.7
  Si6
Si
0.584 0.917 0.7634 1 0.6
  Al1
Al
0.748 0.0022 0.0132 1 0.9
  Al2
Al
0.411 0.0814 0.0972 1 0.9
  Al3
Al
0.417 0.0815 0.4297 1 0.9
  Al4
Al
0.5811 0.9241 0.1804 1 0.6
  Al5
Al
0.5798 0.923 0.3455 1 0.6
  Al6
Al
0.4137 0.0769 0.2637 1 0.6
  O11
O
0.427 0.872 0.3468 1 1.5
  O12
O
0.405 0.205 0.2714 1 1.6
  O21
O
0.97 0.639 0.0487 1 0.7
  O22
O
0.995 0.688 0.4655 1 0.7
  O31
O
0.217 0.103 0.0123 1 2.1
  O32
O
0.248 0.12 0.525 1 2.1
  O41
O
0.418 0.212 0.1062 1 2.6
  O42
O
0.453 0.229 0.43 1 2.6
  O51
O
0.33 0.356 0.1321 1 1
  O52
O
0.364 0.343 0.3836 1 1
  O61
O
0.65 0.664 0.135 1 2.8
  O62
O
0.659 0.662 0.386 1 2.8
  O71
O
0.887 0.441 0.0942 1 2.6
  O72
O
0.918 0.463 0.4407 1 2.6
  O81
O
0.665 0.661 0.2171 1 1.9
  O82
O
0.647 0.681 0.2999 1 1.9
  O91
O
0.36 0.33 0.2166 1 1
  O92
O
0.338 0.354 0.2994 1 1
  O10
O
0.595 0.798 0.3548 1 1.3
  O10
O
0.595 0.798 0.3548 1 1.3
  O11
O
0.427 0.872 0.3468 1 1.5
  O11
O
0.427 0.872 0.3468 1 1.5
  O12
O
0.405 0.205 0.2714 1 1.6
  O13
O
0.881 0.445 0.2652 1 1.7
  S1
S
0 0 0.1163 1 5.9
  OA1
O
0 0 0.0703 1 9.5
  OB1
O
0.072 0.121 0.131 1 3.2
  S2
S
0 0 0.2559 1 3
  OA2
O
0 0 0.2099 0.5 9.5
  OB2
O
0.068 0.115 0.277 0.5 2.8
  OA2
O
0 0 0.2099 0.5 9.5
  OB2
O
0.068 0.115 0.277 0.5 2.8
  S3
S
0 0 0.4092 1 2.8
  OA3
O
0 0 0.45 1 9.5
  OB3
O
0.062 0.121 0.3886 1 6
  S4
S
0.33333 0.66667 0.467 1 8.7
  OA4
O
0.33333 0.66667 0.513 0.5 9.5
  OB4
O
0.463 0.727 0.444 0.5 3.2
  OA4
O
0.33333 0.66667 0.513 0.5 9.5
  OB4
O
0.463 0.727 0.444 0.5 3.2
  Cl5
Cl
0.372 0.667 0.0589 1 3.4
  K1
K
0.232 0.1159 0.1808 1 3.9
  K2
K
0.2302 0.1164 0.3391 0.91 2.8
  Na1
Na
0.201 0.401 0.0856 0.5 3.1
  Na1b
Ca
0.16 0.316 0.1001 0.5 3.1
  Na2
Na
0.6882 0.844 0.2608 1 2.4
  Na3
Na
0.153 0.839 0.4259 1 1.6
  Ca1
Ca
0 0 0.5256 0.54 1.3
  Ca1b
Ca
0 0 0.507 0.27 1.3
  Na4
Na
0.33333 0.66667 0.159 0.5 1.7
  Na4b
Na
0.33333 0.66667 0.186 0.5 1.7
  Na5
Na
0.33333 0.66667 0.3783 0.5 1
  Na5b
Na
0.33333 0.66667 0.3553 0.5 1
  Na6
Na
0.66667 0.33333 0.102 0.5 3.9
  Na6b
Na
0.66667 0.33333 0.065 0.5 3.9
  Na7
Na
0.66667 0.33333 0.283 0.5 2.4
  Na7b
Na
0.66667 0.33333 0.247 0.5 2.4
  Na8
Na
0.66667 0.33333 0.469 0.5 1.7
  Na8b
Na
0.66667 0.33333 0.452 0.5 1.7
  Na9
Ca
0.019 0.511 0.0161 0.37 2.4
  Na9b
Ca
0.919 0.457 0.0036 0.32 2.4
  W1
O
0.31 0.609 0.265 0.33 7.1
  W2
O
0.66667 0.33333 0.357 1 4.7
  W3
O
0.712 0.34 0.185 0.33 5.5