From fdeprof@is1.vub.ac.be Tue Nov 22 02:13:48 1994 Received: from rc29 for fdeprof@is1.vub.ac.be by www.ccl.net (8.6.9/930601.1506) id BAA05339; Tue, 22 Nov 1994 01:54:21 -0500 Received: from rc1 by rc29 (8.6.8.1/2.24.ap) id IAA24262; Tue, 22 Nov 1994 08:07:21 +0100 Received: from is1e.vub.ac.be by rc1 (8.6.8.1/2.24.ap) id HAA17438; Tue, 22 Nov 1994 07:55:55 +0100 Received: from sterfpmc207.vub.ac.be by is1e.vub.ac.be (5.61/BFUCC-920211) id AA03676; Tue, 22 Nov 94 07:52:25 +0100 Date: Tue, 22 Nov 94 07:52:25 +0100 Message-Id: <9411220652.AA03676@is1e.vub.ac.be> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: fdeprof@is1.vub.ac.be Subject: summary sodalite cage 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) : -------------------------------------------------------------------------- 1. From jxh@biosym.com (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 -------------------------------------------------------------------------- 2. From fh@qc.ag-berlin.mpg.de (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 -------------------------------------------------------------------------- 3. From latour@telemann.scf.fundp.ac.be 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 -------------------------------------------------------------------------- 4. From iyer@moe.che.uc.EDU (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 -------------------------------------------------------------------------- Many thanks to all the People who responded to my posting, also the people not mentioned in this summary. Frank