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Re: [sdpd] Ca, Sr-chabazite
*data for ICSD #31263
CopyRight ©2004 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 31263
Rec Date 1983/12/31
Mod Date 1999/06/02
Chem Name Sodium Calcium Potassium Tecto-alumosilicate Hydrate *
Structured (Na1.45 Ca1.03 K0.38 Sr0.07 Ba0.02 Mg0.01 Fe0.01) (Si7.90
Al4.10) O24
(H2 O)12.57
Sum H25.14 Al4.1 Ba0.02 Ca1.03 Fe0.01 K0.38 Mg0.01 Na1.45 O36.57
Si7.9
Sr0.07
Min Name Chabazite
D(calc) 2.07
Title The tetrahedral framework of chabazite
Author(s) Mazzi, F.;Galli, E.
Reference Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
(1983), 1983, 461-480
Unit Cell 9.4376(15) 9.4376(15) 9.4376(15) 94.137(24) 94.137(24)
94.137(24)
Vol 833.69
Z 1
Space Group R -3 m R
SG Number 166
Cryst Sys trigonal/rhombohedral
Pearson hR77
Wyckoff i h3 g f e c2
R Value 0.056
Red Cell RR 9.437 9.437 9.437 94.137 94.137 94.137 833.685
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Remaining H2 O distributed on Na-sites
For triclinic refinement cp. 31264
Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Chabazite
The structure has been assigned a PDF number: 34-137
Position of 25 Elements of H Are Undetermined.
Position of 10 Elements of O Are Undetermined.
Atom # OX SITE x y z SOF H
ITF(B)
Si 1 +4 12 i 0.10338(5) 0.33257(5) -.12461(5) 0.662
0 0
Al 1 +3 12 i 0.10338(5) 0.33257(5) -.12461(5) 0.338
0 0
O 1 -2 6 f 0.2650(2) -.265 0 1.
0 0
O 2 -2 6 g 0.1504(2) -.1504 0.5 1.
0 0
O 3 -2 6 h 0.2522(2) 0.2522 -.1082(2) 1.
0 0
O 4 -2 6 h 0.0232(2) 0.0232 0.3172(2) 1.
0 0
Na 1 +1 2 c 0.2089(3) 0.2089 0.2089 0.274
0 0
Ca 1 +2 2 c 0.2089(3) 0.2089 0.2089 0.195
0 0
K 1 +1 2 c 0.2089(3) 0.2089 0.2089 0.072
0 0
Sr 1 +2 2 c 0.2089(3) 0.2089 0.2089 0.013
0 0
Ba 1 +2 2 c 0.2089(3) 0.2089 0.2089 0.003
0 0
Mg 1 +2 2 c 0.2089(3) 0.2089 0.2089 0.0015
0 0
Fe 1 +2 2 c 0.2089(3) 0.2089 0.2089 0.0015
0 0
Na 2 +1 6 h 0.5767(5) 0.5767 0.2132(5) 0.08
0 4.1
Ca 2 +2 6 h 0.5767(5) 0.5767 0.2132(5) 0.057
0 4.1
K 2 +1 6 h 0.5767(5) 0.5767 0.2132(5) 0.021
0 4.1
Sr 2 +2 6 h 0.5767(5) 0.5767 0.2132(5) 0.004
0 4.1
Ba 2 +2 6 h 0.5767(5) 0.5767 0.2132(5) 0.001
0 4.1
Mg 2 +2 6 h 0.5767(5) 0.5767 0.2132(5) 0.0005
0 4.1
Fe 2 +2 6 h 0.5767(5) 0.5767 0.2132(5) 0.0005
0 4.1
Na 3 +1 2 c 0.4030(6) 0.403 0.403 0.21
0 7.9
Ca 3 +2 2 c 0.4030(6) 0.403 0.403 0.15
0 7.9
K 3 +1 2 c 0.4030(6) 0.403 0.403 0.055
0 7.9
Sr 3 +2 2 c 0.4030(6) 0.403 0.403 0.01
0 7.9
Ba 3 +2 2 c 0.4030(6) 0.403 0.403 0.003
0 7.9
Mg 3 +2 2 c 0.4030(6) 0.403 0.403 0.0015
0 7.9
Fe 3 +2 2 c 0.4030(6) 0.403 0.403 0.0015
0 7.9
O 5 -2 3 e 0.5 0.5 0 0.72(2)
0 10.1(3)
Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13
Beta23
Si1 Si4+ 0.0026(1) 0.0019(1) 0.0035(1) 0.0005(1) 0.0002(1)
-.0004(1)
Al1 Al3+ 0.0026(1) 0.0019(1) 0.0035(1) 0.0005(1) 0.0002(1)
-.0004(1)
O1 O2- 0.0070(2) 0.007 0.0079(2) -.0001(2) -.0019(2)
-.0019
O2 O2- 0.0080(2) 0.008 0.0032(2) -.0003(2) 0.0008(2)
0.8
O3 O2- 0.0045(1) 0.0045 0.0124(2) 0.0016(2) 0.0001(1)
0.0001
O4 O2- 0.0069(1) 0.0069 0.0080(1) 0.0023(1) 0.0019(1)
0.0019
Na1 Na1+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
Ca1 Ca2+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
K1 K1+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
Sr1 Sr2+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
Ba1 Ba2+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
Mg1 Mg2+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
Fe1 Fe2+ 0.0128(2) 0.0128 0.0128 0.0122(2) 0.0122
0.0122
*end for ICSD #31263
*data for ICSD #31264
CopyRight ©2004 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 31264
Rec Date 1983/12/31
Mod Date 1999/06/02
Chem Name Sodium Calcium Potassium Tecto-ilicate Hydrate *
Structured (Na1.45 Ca1.03 K0.38 Sr0.07 Ba0.02 Mg0.01 Fe0.01) (Si7.90
Al4.10) O24
(H2 O)12.57
Sum H25.14 Al4.1 Ba0.02 Ca1.03 Fe0.01 K0.38 Mg0.01 Na1.45 O36.57
Si7.9
Sr0.07
Min Name Chabazite
D(calc) 2.07
Title The tetrahedral framework of chabazite
Author(s) Mazzi, F.;Galli, E.
Reference Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
(1983), 1983, 461-480
Unit Cell 9.4410(3) 9.4344(3) 9.4375(3) 94.214(3) 94.080(3) 94.104(3)
Vol 833.71
Z 1
Space Group P -1
SG Number 2
Cryst Sys triclinic
Pearson aP77
Wyckoff i24 g f e
R Value 0.053
Red Cell P 9.434 9.437 9.441 94.08 94.104 94.214 833.707
Trans Red 0.000 1.000 0.000 / 0.000 0.000 1.000 / 1.000 0.000 0.000
Comments For trigonal refinement cp. 31263 (R=.075)
Remaining H2O are distributed on Na-sites
Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Chabazite
Deviation of the charge sum from zero tolerable.
Position of 25 Elements of H Are Undetermined.
Position of 10 Elements of O Are Undetermined.
Atom # OX SITE x y z SOF H
ITF(B)
Si 1 +4 2 i 0.3330(2) 0.1032(2) -.1251(2) 0.659
0 0
Al 1 +3 2 i 0.3330(2) 0.1032(2) -.1251(2) 0.341
0 0
Si 2 +4 2 i 0.3322(2) -.1249(2) 0.1035(2) 0.621
0 0
Al 2 +3 2 i 0.3322(2) -.1249(2) 0.1034(2) 0.379
0 0
Si 3 +4 2 i 0.1031(2) -.1246(2) 0.3321(2) 0.702
0 0
Al 3 +3 2 i 0.1031(2) -.1246(2) 0.3321(2) 0.298
0 0
Si 4 +4 2 i 0.1027(2) 0.3321(2) -.1246(2) 0.684
0 0
Al 4 +3 2 i 0.1027(2) 0.3321(2) -.1246(2) 0.316
0 0
Si 5 +4 2 i -.1245(2) 0.3329(2) 0.1036(2) 0.635
0 0
Al 5 +3 2 i -.1245(2) 0.3329(2) 0.1036(2) 0.365
0 0
Si 6 +4 2 i -.1239(2) 0.1038(2) 0.3334(2) 0.691
0 0
Al 6 +3 2 i -.1239(2) 0.1038(2) 0.3334(2) 0.309
0 0
O 1 -2 2 i -.2650(4) 0.0013(4) 0.2658(5) 1.
0 0
O 2 -2 2 i 0.2654(4) -.2656(4) -.0012(4) 1.
0 0
O 3 -2 2 i 0.0004(4) 0.2637(4) -.2642(4) 1.
0 0
O 4 -2 2 i -.1494(4) 0.5004(4) 0.1505(4) 1.
0 0
O 5 -2 2 i 0.1493(4) -.1507(4) 0.4990(4) 1.
0 0
O 6 -2 2 i 0.5000(4) 0.1509(5) -.1510(4) 1.
0 0
O 7 -2 2 i 0.2513(4) -.1084(4) 0.2519(4) 1.
0 0
O 8 -2 2 i 0.2525(4) 0.2517(4) -.1096(4) 1.
0 0
O 9 -2 2 i -.1072(4) 0.2526(4) 0.2534(4) 1.
0 0
O 10 -2 2 i 0.0241(4) 0.3184(4) 0.0232(4) 1.
0 0
O 11 -2 2 i 0.0224(4) 0.0230(4) 0.3168(4) 1.
0 0
O 12 -2 2 i 0.3170(4) 0.0236(4) 0.0227(4) 1.
0 0
Na 1 +1 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.293
0 0
Ca 1 +2 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.208
0 0
K 1 +1 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.077
0 0
Sr 1 +2 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.014
0 0
Ba 1 +2 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.004
0 0
Mg 1 +2 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.002
0 0
Fe 1 +2 2 i 0.2090(6) 0.2085(6) 0.2081(6) 0.002
0 0
Na 2 +1 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.092
0 4.9(2)
Ca 2 +2 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.066
0 4.9(2)
K 2 +1 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.024
0 4.9(2)
Sr 2 +2 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.004
0 4.9(2)
Ba 2 +2 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.001
0 4.9(2)
Mg 2 +2 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.0005
0 4.9(2)
Fe 2 +2 2 i 0.5765(13) 0.2152(13) 0.5783(13) 0.0005
0 4.9(2)
Na 3 +1 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.101
0 4.8(3)
Ca 3 +2 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.072
0 4.8(3)
K 3 +1 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.027
0 4.8(3)
Sr 3 +2 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.005
0 4.8(3)
Ba 3 +2 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.0013
0 4.8(3)
Mg 3 +2 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.0007
0 4.8(3)
Fe 3 +2 2 i 0.5747(14) 0.5808(14) 0.2148(14) 0.0007
0 4.8(3)
Na 4 +1 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.068
0 4.2(4)
Ca 4 +2 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.049
0 4.2(4)
K 4 +1 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.018
0 4.2(4)
Sr 4 +2 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.003
0 4.2(4)
Ba 4 +2 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.001
0 4.2(4)
Mg 4 +2 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.0005
0 4.2(4)
Fe 4 +2 2 i 0.2092(22) 0.5686(22) 0.5758(22) 0.0005
0 4.2(4)
Na 5 +1 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.217
0 8.3(2)
Ca 5 +2 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.155
0 8.3(2)
K 5 +1 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.057
0 8.3(2)
Sr 5 +2 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.01
0 8.3(2)
Ba 5 +2 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.003
0 8.3(2)
Mg 5 +2 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.0005
0 8.3(2)
Fe 5 +2 2 i 0.4038(11) 0.4018(11) 0.4033(11) 0.0005
0 8.3(2)
O 13 -2 1 f 0.5 0 0.5 0.85(5)
0 11.6(5)
O 14 -2 1 e 0.5 0.5 0 0.85(5)
0 11.7(5)
O 15 -2 1 g 0 0.5 0.5 0.91(5)
0 12.2(5)
Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13
Beta23
Si1 Si4+ 0.0018(2) 0.0027(2) 0.0034(2) 0.0003(1) -.0001(1)
0.0002(1)
Al1 Al3+ 0.0018(2) 0.0027(2) 0.0034(2) 0.0003(1) -.0001(1)
0.0002(1)
Si2 Si4+ 0.0021(2) 0.0037(2) 0.0023(2) -.0004(1) 0.0004(1)
0.0001(1)
Al2 Al3+ 0.0021(2) 0.0037(2) 0.0023(2) -.0004(1) 0.0004(1)
0.0001(1)
Si3 Si4+ 0.0027(2) 0.0031(2) 0.0020(2) 0.0003(1) 0.0005(1)
-.0001(1)
Al3 Al3+ 0.0027(2) 0.0031(2) 0.0020(2) 0.0003(1) 0.0005(1)
-.0001(1)
Si4 Si4+ 0.0023(2) 0.0020(2) 0.0037(2) 0.0006(1) 0.0004(1)
-.0005(1)
Al4 Al3+ 0.0023(2) 0.0020(2) 0.0037(2) 0.0006(1) 0.0004(1)
-.0005(1)
Si5 Si4+ 0.0036(2) 0.0021(2) 0.0028(2) -.0003(1) 0.0003(1)
0.0005(1)
Al5 Al3+ 0.0036(2) 0.0021(2) 0.0028(2) -.0003(1) 0.0003(1)
0.0005(1)
Si6 Si4+ 0.0035(2) 0.0026(2) 0.0019(2) 0.0002(1) -.0008(1)
0.0003(1)
Al6 Al3+ 0.0035(2) 0.0026(2) 0.0019(2) 0.0002(1) -.0008(1)
0.0003(1)
O1 O2- 0.0072(5) 0.0086(5) 0.0068(5) -.0030(4) 0.0001(4)
-.0017(4)
O2 O2- 0.0078(5) 0.0080(5) 0.0071(5) 0.0002(4) -.0017(4)
-.0014(4)
O3 O2- 0.0080(5) 0.0063(5) 0.0061(5) -.0020(4) -.0018(4)
-.0005(4)
O4 O2- 0.0084(5) 0.0032(5) 0.0084(5) 0.0008(4) -.0010(4)
0.0005(4)
O5 O2- 0.0088(5) 0.0065(5) 0.0028(5) -.0003(4) 0.0014(4)
-.0001(4)
O6 O2- 0.0040(5) 0.0089(5) 0.0069(5) 0.0008(4) 0.0010(4)
0.0005(4)
O7 O2- 0.0053(5) 0.0123(5) 0.0041(5) -.0006(4) 0.0024(4)
0.0001(4)
O8 O2- 0.0030(5) 0.0045(5) 0.0130(5) 0.0009(4) -.0001(4)
0.0003(4)
O9 O2- 0.0122(5) 0.0050(5) 0.0051(5) 0.0003(4) 0.0002(4)
0.0015(4)
O10 O2- 0.0073(5) 0.0084(5) 0.0077(5) 0.0015(4) 0.0024(4)
0.0022(4)
O11 O2- 0.0061(5) 0.0077(5) 0.0078(5) 0.0028(4) 0.0022(4)
0.0029(4)
O12 O2- 0.0078(5) 0.0067(5) 0.0073(5) 0.0014(4) 0.0017(4)
0.0024(4)
Na1 Na1+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
Ca1 Ca2+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
K1 K1+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
Sr1 Sr2+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
Ba1 Ba2+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
Mg1 Mg2+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
Fe1 Fe2+ 0.0152(9) 0.0157(9) 0.0149(9) 0.0138(8) 0.0136(8)
0.0139(8)
*end for ICSD #31264
*data for ICSD #32553
CopyRight ©2004 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 32553
Rec Date 1986/08/05
Mod Date 1999/11/30
Chem Name Calcium Strontium Alumosilicate Hydrate *
Structured Ca1.36 Sr0.3 Al3.8 Si8.3 O24 (H2 O)7.68
Sum H15.36 Al3.8 Ca1.36 O31.68 Si8.3 Sr0.3
ANX AB6X16
Min Name Chabazite
D(calc) 1.88
Title Cation-site location in a natural chabazite
Author(s) Calligaris, M.;Nardin, G.;Randaccio, L.
Reference Acta Crystallographica B (24,1968-38,1982)
(1982), 38, 602-605
Congr. Naz. Chim. Inorg. (Atti) 16th 1983
(1983), 1983, 249-252
Unit Cell 9.421(4) 9.421(4) 9.421(4) 94.20(1) 94.20(1) 94.20(1)
Vol 829.08
Z 1
Space Group R -3 m R
SG Number 166
Cryst Sys trigonal/rhombohedral
Pearson hR61
Wyckoff i2 h3 g f e c2 a
R Value 0.071
Red Cell RR 9.421 9.421 9.421 94.2 94.2 94.2 829.077
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Chabazite
Deviation of the charge sum from zero tolerable.
A site occupation is implausible or meaningless but agrees
with the paper.
Position of 15 Elements of H Are Undetermined.
Atom # OX SITE x y z SOF H
ITF(B)
Al 1 +3 12 i 0.1044(1) 0.3338(1) 0.8749(1) 0.317
0 0
Si 1 +4 12 i 0.1044(1) 0.3338(1) 0.8749(1) 0.692
0 0
O 1 -2 6 f 0.2638(5) -.2638(5) 0 1.
0 0
O 2 -2 6 g 0.1548(4) -.1548(4) 0.5 1.
0 0
O 3 -2 6 h 0.2515(5) 0.2515(5) 0.8946(8) 1.
0 0
O 4 -2 6 h 0.0248(5) 0.0248(5) 0.3277(7) 1.
0 0
O 5 -2 6 h 0.4180(13) 0.4180(13) 0.7599(19) 0.57
0 5.4
O 6 -2 3 e 0.5 0.5 0 0.5
0 5.8
O 7 -2 12 i 0.2024(47) 0.3101(48) 0.4913(51) 0.23
0 9.9
Ca 1 +2 2 c 0.2038(8) 0.2038(8) 0.2038(8) 0.4365
0 0
Sr 1 +2 2 c 0.2038(8) 0.2038(8) 0.2038(8) 0.0935
0 0
Ca 2 +2 2 c 0.4065(8) 0.4065(8) 0.4065(27) 0.1976
0 0
Sr 2 +2 2 c 0.4065(8) 0.4065(8) 0.4065(27) 0.0424
0 0
Ca 3 +2 1 a 0 0 0 0.0906
0 0
Sr 3 +2 1 a 0 0 0 0.0194
0 0
Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13
Beta23
Al1 Al3+ 0.0028(1) 0.0023(2) 0.0037(2) 0.0002(1) 0.0002(1)
0.0000(1)
Si1 Si4+ 0.0028(1) 0.0023(2) 0.0037(2) 0.0002(1) 0.0002(1)
0.0000(1)
O1 O2- 0.0065(4) 0.0065 0.0111(9) -.0001(6) -.0033(4)
-.0033
O2 O2- 0.0076(4) 0.0076 0.0027(9) 0.0014(5) 0.0005(4)
0.0005
O3 O2- 0.0053(4) 0.0053 0.0126(8) 0.0022(5) 0.0007(4)
0.0007
O4 O2- 0.0063(4) 0.0063 0.0097(8) 0.0024(5) 0.0015(4)
0.0015
Ca1 Ca2+ 0.0197(8) 0.0197 0.0123 0.0123(9) 0.0123
0.0123
Sr1 Sr2+ 0.0197(8) 0.0197 0.0123 0.0123(9) 0.0123
0.0123
Ca2 Ca2+ 0.0121(8) 0.0121 0.0121 -.0019(8) -.0019
-.0019
Sr2 Sr2+ 0.0121(8) 0.0121 0.0121 -.0019(8) -.0019
-.0019
Ca3 Ca2+ 0.0169(38) 0.0161 0.0161 0.0059(47) 0.0059
0.0059
Sr3 Sr2+ 0.0169(38) 0.0161 0.0161 0.0059(47) 0.0059
0.0059
*end for ICSD #32553
*data for ICSD #201463
CopyRight ©2004 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 201463
Rec Date 1985/03/08
Mod Date 1999/11/30
Chem Name Potassium Magnesium Calcium Strontium Tecto-alumosilicate
Hydrate *
Structured K.17 Mg.4 Ca1.6 Sr.34 Al3.84 Si8.16 O24 (H2 O)15.04
Sum H30.08 Al3.84 Ca1.6 K0.17 Mg0.4 O39.04 Si8.16 Sr0.34
ANX AB4X13
Min Name Chabazite
D(calc) 2.19
Title Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr-, and K-exchanged chabazites.
Author(s) Alberti, A.;Galli, E.;Vezzalini, G.;Passaglia, E.;Zanazzi, P.F.
Reference Zeolites
(1982), 2, 303-309
Unit Cell 9.428 9.428 9.428 94.14 94.14 94.14
Vol 831.13
Z 1
Space Group R -3 m R
SG Number 166
Cryst Sys trigonal/rhombohedral
Pearson hR84
Wyckoff i2 h5 g2 f e c3 a
R Value 0.065
Red Cell RR 9.428 9.428 9.428 94.14 94.14 94.14 831.133
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Chabazite
Deviation of the charge sum from zero tolerable.
Position of 30 Elements of H Are Undetermined.
Atom # OX SITE x y z SOF H
ITF(B)
Si 1 +4 12 i 0.1035(2) 0.3338(2) 0.8741(2) 0.68
0 0.82
Al 1 +3 12 i 0.1035(2) 0.3338(2) 0.8741(2) 0.32
0 0.82
O 1 -2 6 f 0.2651(4) -.2651(4) 0 1.
0 2.64
O 2 -2 6 g 0.1536(4) -.1536(4) 0.5 1.
0 1.72
O 3 -2 6 h 0.2494(5) 0.2494(5) 0.8947(7) 1.
0 2.68
O 4 -2 6 h 0.0214(5) 0.0214(5) 0.3234(7) 1.
0 2.53
K 1 +1 1 a 0 0 0 0.01
0 4.80(11)
Mg 1 +2 1 a 0 0 0 0.02
0 4.80(11)
Ca 1 +2 1 a 0 0 0 0.1
0 4.80(11)
Sr 1 +2 1 a 0 0 0 0.02
0 4.80(11)
K 2 +1 2 c 0.1965(6) 0.1965(6) 0.1965(6) 0.03
0 2.0(2)
Mg 2 +2 2 c 0.1965(6) 0.1965(6) 0.1965(6) 0.08
0 2.0(2)
Ca 2 +2 2 c 0.1965(6) 0.1965(6) 0.1965(6) 0.29
0 2.0(2)
Sr 2 +2 2 c 0.1965(6) 0.1965(6) 0.1965(6) 0.06
0 2.0(2)
K 3 +1 2 c 0.406(1) 0.406(1) 0.406(1) 0.02
0 3.9(3)
Mg 3 +2 2 c 0.406(1) 0.406(1) 0.406(1) 0.05
0 3.9(3)
Ca 3 +2 2 c 0.406(1) 0.406(1) 0.406(1) 0.19
0 3.9(3)
Sr 3 +2 2 c 0.406(1) 0.406(1) 0.406(1) 0.04
0 3.9(3)
K 4 +1 6 h 0.579(2) 0.579(2) 0.233(2) 0.01
0 4.3(5)
Mg 4 +2 6 h 0.579(2) 0.579(2) 0.233(2) 0.02
0 4.3(5)
Ca 4 +2 6 h 0.579(2) 0.579(2) 0.233(2) 0.09
0 4.3(5)
Sr 4 +2 6 h 0.579(2) 0.579(2) 0.233(2) 0.02
0 4.3(5)
O 5 -2 3 e 0.5 0.5 0 1.
H2 10.9(6)
O 6 -2 6 h 0.256(2) 0.256(2) 0.509(3) 0.54(1)
0 11.40(11)
O 7 -2 12 i 0.199(2) 0.357(2) 0.507(2) 0.33(1)
0 13.(1)
O 8 -2 6 g 0.367(2) -.367(2) 0.5 0.29(1)
0 11.80(15)
O 9 -2 6 h 0.585(4) 0.585(4) 0.316(6) 0.26(1)
0 10.5(8)
O 10 -2 2 c 0.248(1) 0.248(1) 0.248(1) 0.77(2)
0 5.3(5)
*end for ICSD #201463
*data for ICSD #201467
CopyRight ©2004 by Fachinformationszentrum Karlsruhe, and the U.S.
Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 201467
Rec Date 1985/03/08
Mod Date 1999/11/30
Chem Name Strontium Tecto-alumosilicate Hydrate *
Structured Sr2.03 Al3.60 Si8.40 O24 (H2 O)10.4
Sum H20.8 Al3.6 O34.4 Si8.4 Sr2.03
ANX AB6X17
Min Name Chabazite
D(calc) 2.17
Title Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr-, and K-exchanged chabazites.
Author(s) Alberti, A.;Galli, E.;Vezzalini, G.;Passaglia, E.;Zanazzi, P.F.
Reference Zeolites
(1982), 2, 303-309
Unit Cell 9.416 9.416 9.416 93.87 93.87 93.87
Vol 828.85
Z 1
Space Group R -3 m R
SG Number 166
Cryst Sys trigonal/rhombohedral
Pearson hR69
Wyckoff i2 h4 g2 f e c3 a
R Value 0.082
Red Cell RR 9.416 9.416 9.416 93.87 93.87 93.87 828.85
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments PDF 45-1427, hexagonal setting: 13.763, 15.280
Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Chabazite
The structure has been assigned a PDF number: 45-1427
Deviation of the charge sum from zero tolerable.
Position of 21 Elements of H Are Undetermined.
Atom # OX SITE x y z SOF H
ITF(B)
Si 1 +4 12 i 0.1030(1) 0.3338(1) 0.8726(1) 0.7
0 0.98
Al 1 +3 12 i 0.1030(1) 0.3338(1) 0.8726(1) 0.3
0 0.98
O 1 -2 6 f 0.2662(5) -.2662(5) 0 1.
0 2.52
O 2 -2 6 g 0.1541(4) -.1541(4) 0.5 1.
0 1.93
O 3 -2 6 h 0.2465(4) 0.2465(4) 0.8933(7) 1.
0 2.64
O 4 -2 6 h 0.0196(4) 0.0196(4) 0.3253(6) 1.
0 2.13
Sr 1 +2 1 a 0 0 0 0.11(1)
0 4.4(6)
Sr 2 +2 2 c 0.1918(3) 0.1918(3) 0.1918(3) 0.31(1)
0 2.8(1)
Sr 3 +2 2 c 0.4133(3) 0.4133(3) 0.4133(3) 0.35(1)
0 3.1(1)
Sr 4 +2 6 h 0.571(1) 0.571(1) 0.270(1) 0.10(1)
0 4.6(2)
O 5 -2 3 e 0.5 0.5 0 0.60(2)
0 10.7(8)
O 6 -2 6 h 0.238(2) 0.238(2) 0.496(3) 0.50(2)
0 8.8(6)
O 7 -2 12 i 0.148(4) 0.382(4) 0.502(4) 0.26(1)
0 12.60(11)
O 8 -2 6 g 0.354(5) -.354(5) 0.5 0.23(2)
0 12.30(18)
O 9 -2 2 c 0.237(1) 0.237(1) 0.237(1) 0.55(2)
0 2.6(4)
*end for ICSD #201467
Sunkyung Choi schrieb:
> Dear All,
>
> Can someone please send me the atomic coordinates of Ca and Sr chabazite data.
> Thanks in advance.
>
> Sunkyung
>
>
>
>
> [Non-text portions of this message have been removed]
>
>
>
>
>
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