Subject: summary sodalite cage

From: [email-masked]
Date: Tue, 22 Nov 94 07:52:25 +0100

Hi all,

Some weeks ago, I posted the message :

"I'm looking for coordinates of the sodalite cage and (if possible) other
structural units in zeolite type systems for the use in quantum chemical
calculations.  Is there anyone who could share this information with me ?
I will summarize for the net."

This were the answers I received (Sorry for the long interval between the
posting and the summary) :

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1. From [email-masked] (Joerg Hill)

Hi Frank,
I have done some quantum chemical calculations on zeolite structural units
(including the sodalite cage; J.-R. Hill and J. Sauer, J. Phys. Chem., 1994,
98, 1238). Here are the DZP(Si,H)/TZP(O) optimized coordinates (the cage is
terminated by H).

------------------------------- sodalite.car -----------------------------------
    4.26248187045149       .00000000000000      8.47411357122116      si
     .00000000000000      4.26248187045148      8.47411357122116      si
   -4.26248187045149       .00000000000000      8.47411357122116      si
     .00000000000000     -4.26248187045149      8.47411357122116      si
    8.47411357122116      4.26248187045149       .00000000000000      si
    8.47411357122116       .00000000000000      4.26248187045149      si
    8.47411357122116     -4.26248187045149       .00000000000000      si
    8.47411357122116       .00000000000000     -4.26248187045149      si
   -4.26248187045148      8.47411357122116       .00000000000000      si
     .00000000000000      8.47411357122116      4.26248187045149      si
    4.26248187045149      8.47411357122116       .00000000000000      si
     .00000000000000      8.47411357122116     -4.26248187045149      si
   -8.47411357122116     -4.26248187045148       .00000000000000      si
   -8.47411357122116       .00000000000000      4.26248187045149      si
   -8.47411357122116      4.26248187045149       .00000000000000      si
   -8.47411357122116       .00000000000000     -4.26248187045149      si
    4.26248187045148     -8.47411357122116       .00000000000000      si
     .00000000000000     -8.47411357122116      4.26248187045149      si
   -4.26248187045149     -8.47411357122116       .00000000000000      si
     .00000000000000     -8.47411357122116     -4.26248187045149      si
     .00000000000000      4.26248187045148     -8.47411357122116      si
    4.26248187045149       .00000000000000     -8.47411357122116      si
     .00000000000000     -4.26248187045149     -8.47411357122116      si
   -4.26248187045149       .00000000000000     -8.47411357122116      si
    2.46344202815581      2.46344202815581      8.55474340250725      o
   -2.46344202815581      2.46344202815581      8.55474340250725      o
   -2.46344202815581     -2.46344202815581      8.55474340250725      o
    2.46344202815581     -2.46344202815581      8.55474340250725      o
    8.55474340250725      2.46344202815581      2.46344202815581      o
    8.55474340250725     -2.46344202815581      2.46344202815581      o
    8.55474340250725     -2.46344202815581     -2.46344202815581      o
    8.55474340250725      2.46344202815581     -2.46344202815581      o
   -2.46344202815581      8.55474340250725      2.46344202815581      o
    2.46344202815581      8.55474340250725      2.46344202815581      o
    2.46344202815581      8.55474340250725     -2.46344202815581      o
   -2.46344202815581      8.55474340250725     -2.46344202815581      o
   -8.55474340250725     -2.46344202815581      2.46344202815581      o
   -8.55474340250725      2.46344202815581      2.46344202815581      o
   -8.55474340250725      2.46344202815581     -2.46344202815581      o
   -8.55474340250725     -2.46344202815581     -2.46344202815581      o
    2.46344202815581     -8.55474340250725      2.46344202815581      o
   -2.46344202815581     -8.55474340250725      2.46344202815581      o
   -2.46344202815581     -8.55474340250725     -2.46344202815581      o
    2.46344202815581     -8.55474340250725     -2.46344202815581      o
    2.46344202815581      2.46344202815581     -8.55474340250725      o
    2.46344202815581     -2.46344202815581     -8.55474340250725      o
   -2.46344202815581     -2.46344202815581     -8.55474340250725      o
   -2.46344202815581      2.46344202815581     -8.55474340250725      o
    5.96225421097381       .00000000000000      5.96225421097381      o
     .00000000000000      5.96225421097381      5.96225421097381      o
   -5.96225421097381       .00000000000000      5.96225421097381      o
     .00000000000000     -5.96225421097381      5.96225421097381      o
    5.96225421097381      5.96225421097381       .00000000000000      o
    5.96225421097381     -5.96225421097381       .00000000000000      o
    5.96225421097381       .00000000000000     -5.96225421097381      o
   -5.96225421097381      5.96225421097381       .00000000000000      o
     .00000000000000      5.96225421097381     -5.96225421097381      o
   -5.96225421097381     -5.96225421097381       .00000000000000      o
   -5.96225421097381       .00000000000000     -5.96225421097381      o
     .00000000000000     -5.96225421097381     -5.96225421097381      o
    6.16861312564238       .00000000000000     10.87623055509236      o
     .00000000000000      6.16861312564238     10.87623055509237      o
   -6.16861312564238       .00000000000000     10.87623055509236      o
     .00000000000000     -6.16861312564238     10.87623055509236      o
   10.87623055509236      6.16861312564238       .00000000000000      o
   10.87623055509236       .00000000000000      6.16861312564238      o
   10.87623055509236     -6.16861312564238       .00000000000000      o
   10.87623055509236       .00000000000000     -6.16861312564238      o
   -6.16861312564238     10.87623055509236       .00000000000000      o
     .00000000000000     10.87623055509236      6.16861312564238      o
    6.16861312564238     10.87623055509236       .00000000000000      o
     .00000000000000     10.87623055509236     -6.16861312564238      o
  -10.87623055509236     -6.16861312564238       .00000000000000      o
  -10.87623055509236       .00000000000000      6.16861312564238      o
  -10.87623055509236      6.16861312564238       .00000000000000      o
  -10.87623055509236       .00000000000000     -6.16861312564238      o
    6.16861312564238    -10.87623055509237       .00000000000000      o
     .00000000000000    -10.87623055509236      6.16861312564238      o
   -6.16861312564239    -10.87623055509236       .00000000000000      o
     .00000000000000    -10.87623055509236     -6.16861312564238      o
     .00000000000000      6.16861312564238    -10.87623055509237      o
    6.16861312564238       .00000000000000    -10.87623055509236      o
     .00000000000000     -6.16861312564238    -10.87623055509236      o
   -6.16861312564238       .00000000000000    -10.87623055509236      o
    5.53602640599796       .00000000000000     12.54436774570000      h
     .00000000000000      5.53602640599796     12.54436774570000      h
   -5.53602640599796       .00000000000000     12.54436774570000      h
     .00000000000000     -5.53602640599796     12.54436774569999      h
   12.54436774570000      5.53602640599796       .00000000000000      h
   12.54436774570000       .00000000000000      5.53602640599796      h
   12.54436774570000     -5.53602640599796       .00000000000000      h
   12.54436774570000       .00000000000000     -5.53602640599796      h
   -5.53602640599796     12.54436774570000       .00000000000000      h
     .00000000000000     12.54436774570000      5.53602640599796      h
    5.53602640599796     12.54436774570000       .00000000000000      h
     .00000000000000     12.54436774570000     -5.53602640599796      h
  -12.54436774570000     -5.53602640599796       .00000000000000      h
  -12.54436774570000       .00000000000000      5.53602640599796      h
  -12.54436774570000      5.53602640599796       .00000000000000      h
  -12.54436774570000       .00000000000000     -5.53602640599796      h
    5.53602640599796    -12.54436774570000       .00000000000000      h
     .00000000000000    -12.54436774570000      5.53602640599796      h
   -5.53602640599796    -12.54436774569999       .00000000000000      h
     .00000000000000    -12.54436774570000     -5.53602640599796      h
     .00000000000000      5.53602640599796    -12.54436774570000      h
    5.53602640599796       .00000000000000    -12.54436774570000      h
     .00000000000000     -5.53602640599796    -12.54436774569999      h
   -5.53602640599796       .00000000000000    -12.54436774570000      h
---------------------------------- EOF -----------------------------------------

The coordinates are in atomic units. I hope this helps.

Joerg-R. Hill

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2. From [email-masked] (Frank Haase)

Hi frank,

i can provide you with the cartesian coordinates of a sodalite cage saturated
with OH groups and SCF/DZP optimized (see Hill, Sauer, JPC 1994, (98), 1238).
so if you're interested e-mail me and i'll send you the coords.

frank haase

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3. From [email-masked]

first: sodalite structure

    8.890    8.890    8.890    90.0    90.0    90.0
Si1       0.25        0.5         0.0
Al1       0.25        0.0         0.5
O1        0.1397      0.1506      0.4399

   P-43n (No. 218) 24 operators
   1.   0.   0.   0.   1.   0.   0.   0.   1.        0.00000   0.00000   0.00000
  -1.   0.   0.   0.  -1.   0.   0.   0.   1.        0.00000   0.00000   0.00000
  -1.   0.   0.   0.   1.   0.   0.   0.  -1.        0.00000   0.00000   0.00000
   1.   0.   0.   0.  -1.   0.   0.   0.  -1.        0.00000   0.00000   0.00000
   0.   0.   1.   1.   0.   0.   0.   1.   0.        0.00000   0.00000   0.00000
   0.   0.   1.  -1.   0.   0.   0.  -1.   0.        0.00000   0.00000   0.00000
   0.   0.  -1.  -1.   0.   0.   0.   1.   0.        0.00000   0.00000   0.00000
   0.   0.  -1.   1.   0.   0.   0.  -1.   0.        0.00000   0.00000   0.00000
   0.   1.   0.   0.   0.   1.   1.   0.   0.        0.00000   0.00000   0.00000
   0.  -1.   0.   0.   0.   1.  -1.   0.   0.        0.00000   0.00000   0.00000
   0.   1.   0.   0.   0.  -1.  -1.   0.   0.        0.00000   0.00000   0.00000
   0.  -1.   0.   0.   0.  -1.   1.   0.   0.        0.00000   0.00000   0.00000
   0.   1.   0.   1.   0.   0.   0.   0.   1.        0.50000   0.50000   0.50000
   0.  -1.   0.  -1.   0.   0.   0.   0.   1.        0.50000   0.50000   0.50000
   0.   1.   0.  -1.   0.   0.   0.   0.  -1.        0.50000   0.50000   0.50000
   0.  -1.   0.   1.   0.   0.   0.   0.  -1.        0.50000   0.50000   0.50000
   1.   0.   0.   0.   0.   1.   0.   1.   0.        0.50000   0.50000   0.50000
  -1.   0.   0.   0.   0.   1.   0.  -1.   0.        0.50000   0.50000   0.50000
  -1.   0.   0.   0.   0.  -1.   0.   1.   0.        0.50000   0.50000   0.50000
   1.   0.   0.   0.   0.  -1.   0.  -1.   0.        0.50000   0.50000   0.50000
   0.   0.   1.   0.   1.   0.   1.   0.   0.        0.50000   0.50000   0.50000
   0.   0.   1.   0.  -1.   0.  -1.   0.   0.        0.50000   0.50000   0.50000
   0.   0.  -1.   0.   1.   0.  -1.   0.   0.        0.50000   0.50000   0.50000
   0.   0.  -1.   0.  -1.   0.   1.   0.   0.        0.50000   0.50000   0.50000

I. Hassan and H. D. Grundy, Acta Cryst., C39, 3-5 (1983).

second: adjacency matrix of sodalite cage

 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
 0 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0
 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0
 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0
 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0
 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1
 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1
 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0

this is the adjacency matrix, it should be a truncated octaedron (please check
it, I may have mistyped some item(s) !). This graph represents only the T
atoms connectivity.

Thibaud Latour

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4. From [email-masked] (Karthik Iyer)

Hi,
        Enclosed you will find a list of cartesian coordinates for the
sodalite unit cell. There are 12 Si and 24 O atoms in the cubic unit cell with
a=8.91angstroms. The first 12 refer to the Si atoms( charge of +4) and the
nnext 24 to oxygens. Hope this helps.
.25d0 .50d0 0.d0 4.d0
0.d0  .25d0 .50d0 4.d0
.50d0 0.d0 .25d0 4.d0
.25d0 0.d0 .50d0 4.d0
.50d0 .25d0 0.d0 4.d0
0.d0 .50d0 .25d0 4.d0
.75d0 0.d0 .5d0  4.d0
.5d0 .75d0 0.d0  4.d0
0.d0 .5d0 .75d0  4.d0
.75d0 .5d0 0.d0  4.d0
0.d0 .75d0 .5d0  4.d0
.5d0 0.d0 .75d0  4.d0
.142d0 .142d0 .440d0 -2.d0
.440d0 .142d0 .142d0 -2.d0
.142d0 .440d0 .142d0 -2.d0
.858d0 .142d0 .560d0 -2.d0
.560d0 .142d0 .858d0 -2.d0
.858d0 .440d0 .858d0 -2.d0
.142d0 .858d0 .560d0 -2.d0
.440d0 .858d0 .858d0 -2.d0
.142d0 .560d0 .858d0 -2.d0
.858d0 .858d0 .440d0 -2.d0
.560d0 .858d0 .142d0 -2.d0
.858d0 .560d0 .142d0 -2.d0
.642d0 .642d0 .940d0 -2.d0
.940d0 .642d0 .642d0 -2.d0
.642d0 .940d0 .642d0 -2.d0
.358d0 .642d0 .060d0 -2.d0
.060d0 .642d0 .358d0 -2.d0
.358d0 .940d0 .358d0 -2.d0
.642d0 .358d0 .060d0  -2.d0
.940d0 .358d0 .358d0  -2.d0
.642d0 .060d0 .358d0 -2.d0
.358d0 .358d0 .940d0 -2.d0
.060d0 .358d0 .642d0 -2.d0
.358d0 .060d0 .642d0 -2.d0
Karthik A. Iyer

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Many thanks to all the People who responded to my posting, also the people
not mentioned in this summary.

Frank