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Chabazite-Ca |
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Smith J V, Rinaldi F, Dent Glasser L S |
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Acta Crystallographica 16 (1963) 45-53 |
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Crystal structures with a chabazite framework. |
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II. Hydrated Ca-chabazite at room temperature |
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Locality: synthetic |
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_database_code_amcsd 0017691 |
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9.42 9.42 9.42 94.28 94.28 94.28 R-3m |
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atom x y z occ |
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Ca1 .355 .478 .586 .1625 |
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Al1 .1045 .334 .8755 .325 |
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Si1 .1045 .334 .8755 .675 |
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O1 .262 -.262 0 |
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O2 .158 -.158 .5 |
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O3 .252 .252 .897 |
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O4 .025 .025 .324 |
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Wat1 .244 .244 .571 |
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Wat2 .2 .2 .2 |
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Wat3 .5 .5 0 |
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Wat4 .415 .415 .415 |
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Chabazite-Ca |
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Calligaris M, Nardin G, Randaccio L |
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Acta Crystallographica B38 (1982) 602-605 |
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Cation-site location in a natural chabazite |
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Locality: Northeast Azerbaijan |
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_database_code_amcsd 0017693 |
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9.421 9.421 9.421 94.20 94.20 94.20 R-3m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .2038 .2038 .2038 .4365 .0197 .0197 .0123 .0123 .0123 .0123 |
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Sr1 .2038 .2038 .2038 .0935 .0197 .0197 .0123 .0123 .0123 .0123 |
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Ca2 .4065 .4065 .4065 .1976 .0121 .0121 .0121 -.0019 -.0019 -.0019 |
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Sr2 .4065 .4065 .4065 .0424 .0121 .0121 .0121 -.0019 -.0019 -.0019 |
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Ca3 0 0 0 .0906 .0169 .0161 .0161 .0059 .0059 .0059 |
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Sr3 0 0 0 .0194 .0169 .0161 .0161 .0059 .0059 .0059 |
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Al1 .1044 .3338 .8749 .317 .0028 .0023 .0037 .0002 .0002 .0000 |
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Si1 .1044 .3338 .8749 .692 .0028 .0023 .0037 .0002 .0002 .0000 |
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O1 .2638 -.2638 0 .0065 .0065 .0111 -.0001 -.0033 -.0033 |
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O2 .1548 -.1548 .5 .0076 .0076 .0027 .0014 .0005 .0005 |
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O3 .2515 .2515 .8946 .0053 .0053 .0126 .0022 .0007 .0007 |
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O4 .0248 .0248 .3277 .0063 .0063 .0097 .0024 .0015 .0015 |
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Wat5 .4180 .4180 .7599 .57 5.4 |
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Wat6 .5 .5 0 .50 5.8 |
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Wat7 .2024 .3101 .4913 .23 9.9 |
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Chabazite-Ca |
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Gualtieri A F |
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Journal of Applied Crystallography 33 (2000) 267-278 |
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Accuracy of XRPD QPA using the combined Rietveld-RIR method |
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Locality: Keller, Nidda, Germany |
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_database_code_amcsd 0012861 |
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9.39692 9.39692 9.39692 93.866 93.866 93.866 R-3m |
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atom x y z occ Uiso |
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Si .1048 .3260 .8702 .71 .035 |
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Al .1048 .3260 .8702 .29 .035 |
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O1 .2567 .7433 0 .033 |
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O2 .1455 .8545 .5 .032 |
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O3 .2619 .2619 .8844 .069 |
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O4 .0116 .0116 .3136 .061 |
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Ca1 0 0 0 .10 .022 |
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Ca2 .1965 .1965 .1965 .07 .08 |
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Ca3 .3844 .3844 .3844 .03 .071 |
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Ca4 .6167 .6167 .1917 .24 .08 |
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Wat1 .5 .5 0 .85 .07 |
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Wat2 .2664 .2664 .5370 .63 .19 |
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Wat3 .2337 .3893 .5116 .46 .08 |
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Wat4 .3744 -.3744 .5 .43 .07 |
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Wat5 .5822 .5822 .4972 .31 .08 |
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Wat6 .2437 .2437 .2437 .93 .07 |
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Chabazite-Ca |
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Nakatsuka A, Okada H, Fujiwara K, Nakayama N, Mizota T |
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Microporous and Mesoporous Materials 102 (2007) 188-195 |
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Crystallographic configurations of water molecules and exchangeable cations in a |
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hydrated natural CHA-zeolite (chabazite) |
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Locality: Komuro, Ohhito, Shizuoka Prefecture, Japan |
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_database_code_amcsd 0017694 |
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9.3943 9.3943 9.3943 94.369 94.369 94.369 R-3m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .4070 .4070 .4070 .293 6.477 .079 .079 .079 -.015 -.015 -.015 |
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Na1 .4070 .4070 .4070 .092 6.477 .079 .079 .079 -.015 -.015 -.015 |
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Ca2 .5831 .5831 .2311 .111 3.84 .040 .040 .064 -.017 .008 .008 |
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Na2 .5831 .5831 .2311 .035 3.84 .040 .040 .064 -.017 .008 .008 |
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Ca3 .2089 .2089 .2089 .132 4.64 .061 .061 .061 .022 .022 .022 |
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Na3 .2089 .2089 .2089 .041 4.64 .061 .061 .061 .022 .022 .022 |
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Ca4 0 0 0 .052 13.4 .16 .16 .16 -.04 -.04 -.04 |
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Na4 0 0 0 .016 13.4 .16 .16 .16 -.04 -.04 -.04 |
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Al .10460 .33312 .87654 .283 .968 .01118 .00953 .01586 .00102 .00117 -.00056 |
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Si .10460 .33312 .87654 .713 .968 .01118 .00953 .01586 .00102 .00117 -.00056 |
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O1 .26125 -.26125 0 2.842 .0306 .0306 .0417 -.0029 -.0107 -.0107 |
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O2 .15197 -.15197 .5 2.245 .0356 .0356 .0149 .0076 .0022 .0022 |
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O3 .25347 .25347 .89240 2.731 .0227 .0227 .0594 .0084 .0034 .0034 |
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O4 .02591 .02591 .32385 2.606 .0313 .0313 .0388 .0131 .0057 .0057 |
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Wat1 .809 .672 .517 .345 25.8 .23 .42 .29 -.24 .06 -.01 |
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Wat2 .5 .5 0 .759 9.96 .102 .133 .133 -.044 -.044 .044 |
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Wat3 .2538 .2538 .2538 .555 5.83 .070 .070 .070 -.018 -.018 -.018 |
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Wat4 .311 .311 .561 .418 28.5 .51 .51 .10 -.01 .13 .13 |
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Wat5 .3643 -.3643 .5 .406 31.3 .42 .42 .34 .36 -.19 -.19 |
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Chabazite-Ca |
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Dent L S, Smith J V |
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Nature 181 (1958) 1794-1796 |
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Crystal structure of chabazite, a molecular sieve |
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Note: extra-framework cations not located |
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_database_code_amcsd 0017695 |
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9.4 9.4 9.4 94.3 94.3 94.3 R-3m |
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atom x y z occ |
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Al1 .34 .11 -.12 .32 |
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Si1 .34 .11 -.12 .68 |
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O1 .27 -.27 0 |
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O2 .17 -.17 .5 |
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O3 .25 .25 .9 |
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O4 .03 .03 .35 |
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Chabazite-Ca |
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Mazzi F, Galli E |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480 |
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The tetrahedral framework of chabazite |
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Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada |
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Note: Occupancies invented to match formula and refinement |
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Sample: C 1a, trigonal refinement |
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_database_code_amcsd 0014779 |
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9.4012 9.4012 9.4012 94.364 94.364 94.364 R-3m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX1 .2260 .2260 .2260 .15 4.7 .0151 .0151 .0151 .0129 .0129 .0129 |
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NaX1 .2260 .2260 .2260 .028 4.7 .0151 .0151 .0151 .0129 .0129 .0129 |
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KX1 .2260 .2260 .2260 .022 4.7 .0151 .0151 .0151 .0129 .0129 .0129 |
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CaX2 .5801 .5801 .2340 .02 2.5 |
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NaX2 .5801 .5801 .2340 .005 2.5 |
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KX2 .5801 .5801 .2340 .005 2.5 |
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CaX3 .4052 .4052 .4052 .16 4.7 |
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NaX3 .4052 .4052 .4052 .04 4.7 |
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KX3 .4052 .4052 .4052 .03 4.7 |
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CaX4 .5 .5 0 .09 10.0 |
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NaX4 .5 .5 0 .02 10.0 |
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KX4 .5 .5 0 .01 10.0 |
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Si .10459 .33338 -.12420 .737 .93 .0024 .0022 .0033 .0001 -.0002 -.0001 |
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Al .10459 .33338 -.12420 .263 .93 .0024 .0022 .0033 .0001 -.0002 -.0001 |
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O1 .2620 -.2620 0 2.6 .0061 .0061 .0089 .0000 -.0026 -.0026 |
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O2 .1522 -.1522 .5 2.1 .0073 .0073 .0029 .0006 .0000 0 |
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O3 .2525 .2525 -.1077 2.6 .0044 .0044 .0135 .0016 .0010 .0010 |
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O4 .0249 .0249 .3238 2.4 .0063 .0063 .0083 .0027 .0018 .0018 |
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Chabazite-Ca |
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Mazzi F, Galli E |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480 |
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The tetrahedral framework of chabazite |
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Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada |
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Note: Occupancies invented to match formula and refinement |
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Sample: C 1a, triclinic refinement |
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_database_code_amcsd 0014780 |
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9.4094 9.3955 9.4012 94.337 94.269 94.403 P-1 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX1 .2258 .2269 .2262 .15 4.7 .0146 .0167 .0148 .0130 .0124 .0131 |
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NaX1 .2258 .2269 .2262 .028 4.7 .0146 .0167 .0148 .0130 .0124 .0131 |
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KX1 .2258 .2269 .2262 .022 4.7 .0146 .0167 .0148 .0130 .0124 .0131 |
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CaX2A .5817 .2344 .5819 .02 .7 |
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NaX2A .5817 .2344 .5819 .005 .7 |
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KX2A .5817 .2344 .5819 .005 .7 |
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CaX2B .5776 .5803 .2363 .02 3.1 |
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NaX2B .5776 .5803 .2363 .005 3.1 |
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KX2B .5776 .5803 .2363 .005 3.1 |
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CaX2C .2381 .5788 .5795 .02 3.3 |
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NaX2C .2381 .5788 .5795 .005 3.3 |
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KX2C .2381 .5788 .5795 .005 3.3 |
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CaX3 .4023 .4080 .4044 .16 4.8 |
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NaX3 .4023 .4080 .4044 .04 4.8 |
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KX3 .4023 .4080 .4044 .03 4.8 |
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CaX4A .5 0 .5 .09 9.6 |
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NaX4A .5 0 .5 .02 9.6 |
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KX4A .5 0 .5 .01 9.6 |
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CaX4B .5 .5 0 .09 9.8 |
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NaX4B .5 .5 0 .02 9.8 |
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KX4B .5 .5 0 .01 9.8 |
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CaX4C 0 .5 .5 .09 10.1 |
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NaX4C 0 .5 .5 .02 10.1 |
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KX4C 0 .5 .5 .01 10.1 |
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Si1 .3331 .1054 -.1227 .6964 .93 .0024 .0022 .0034 .0002 -.0003 .0003 |
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Al1 .3331 .1054 -.1227 .302 .93 .0024 .0022 .0034 .0002 -.0003 .0003 |
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Si2 .3343 -.1232 .1049 .6864 .95 .0021 .0038 .0023 -.0001 .0003 .0001 |
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Al2 .3343 -.1232 .1049 .312 .95 .0021 .0038 .0023 -.0001 .0003 .0001 |
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Si3 .1040 -.1243 .3347 .6794 .97 .0026 .0038 .0020 .0003 .0003 -.0002 |
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Al3 .1040 -.1243 .3347 .319 .97 .0026 .0038 .0020 .0003 .0003 -.0002 |
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Si4 .1037 .3339 -.1250 .7464 .90 .0025 .0020 .0032 .0004 -.0001 0 |
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Al4 .1037 .3339 -.1250 .252 .90 .0025 .0020 .0032 .0004 -.0001 0 |
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Si5 -.1246 .3323 .1037 .8 .95 .0034 .0020 .0026 0 .0001 -.0001 |
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Al5 -.1246 .3323 .1037 .2 .95 .0034 .0020 .0026 0 .0001 -.0001 |
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Si6 -.1231 .1041 .3317 .802 .97 .0035 .0026 .0022 .0003 -.0001 0 |
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Al6 -.1231 .1041 .3317 .198 .97 .0035 .0026 .0022 .0003 -.0001 0 |
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O1A -.2603 .0011 .2597 2.5 .0055 .0084 .0064 -.0021 -.0004 -.0018 |
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O1B .2634 -.2605 -.0028 2.6 .0061 .0062 .0090 -.0007 .0027 .0021 |
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O1C .0015 .2635 -.2647 2.8 .0099 .0070 .0060 -.0030 -.0036 .0006 |
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O2A -.1508 .4983 .1508 2.0 .0071 .0025 .0074 .0005 -.0004 -.0004 |
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O2B .1535 -.1518 .5026 2.2 .0084 .0076 .0026 .0010 .0001 .0001 |
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O2C .4994 .1525 -.1534 2.1 .0034 .0070 .0075 .0004 -.0003 .0007 |
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O3A .2525 -.1102 .2537 2.7 .0044 .0143 .0048 .0018 .0021 .0015 |
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O3B .2518 .2542 -.1071 2.6 .0043 .0048 .0132 .0021 .0011 .0008 |
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O3C -.1062 .2515 .2512 2.5 .0119 .0049 .0043 .0002 .0003 .0014 |
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O4A .0226 .3219 .0225 2.5 .0070 .0085 .0069 .0019 .0029 .0023 |
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O4B .0254 .0251 .3236 2.3 .0066 .0060 .0080 .0029 .0012 .0020 |
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O4C .3248 .0269 .0273 2.3 .0080 .0057 .0068 .0018 .0007 .0016 |
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Chabazite-Ca |
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Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F |
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Zeolites 2 (1982) 303-309 |
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Position of cations and water molecules in hydrated chabazite. |
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Natural and Na-, Ca-, Sr- and K-exchanged chabazites |
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Locality: Keller, Nidda, Germany |
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Note: Natural chabazite |
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_database_code_amcsd 0017686 |
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9.428 9.428 9.428 94.14 94.14 94.14 R-3m |
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atom x y z occ Biso |
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K1 0 0 0 .01 4.80 |
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Mg1 0 0 0 .02 4.80 |
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Ca1 0 0 0 .1 4.80 |
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Sr1 0 0 0 .02 4.80 |
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K2 .1965 .1965 .1965 .03 2.0 |
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Mg2 .1965 .1965 .1965 .08 2.0 |
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Ca2 .1965 .1965 .1965 .29 2.0 |
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Sr2 .1965 .1965 .1965 .06 2.0 |
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K3 .406 .406 .406 .02 3.9 |
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Mg3 .406 .406 .406 .05 3.9 |
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Ca3 .406 .406 .406 .19 3.9 |
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Sr3 .406 .406 .406 .04 3.9 |
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K4 .579 .579 .233 .01 4.3 |
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Mg4 .579 .579 .233 .02 4.3 |
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Ca4 .579 .579 .233 .09 4.3 |
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Sr4 .579 .579 .233 .02 4.3 |
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Al1 .1035 .3338 .8741 .32 .82 |
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Si1 .1035 .3338 .8741 .68 .82 |
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O1 .2651 -.2651 0 2.64 |
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O2 .1536 -.1536 .5 1.72 |
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O3 .2494 .2494 .8947 2.68 |
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O4 .0214 .0214 .3234 2.53 |
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Wat1 .5 .5 0 10.9 |
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Wat2 .256 .256 .509 .54 11.40 |
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Wat3 .199 .357 .507 .33 13.0 |
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Wat4 .367 -.367 .5 .29 11.80 |
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Wat5 .585 .585 .316 .26 10.5 |
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Wat6 .248 .248 .248 .77 5.3 |
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| |
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Chabazite-Ca |
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Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F |
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Zeolites 2 (1982) 303-309 |
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Position of cations and water molecules in hydrated chabazite. |
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Natural and Na-, Ca-, Sr- and K-exchanged chabazites |
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Locality: Keller, Nidda, Germany |
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Note: Ca-exchanged |
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_database_code_amcsd 0017689 |
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9.401 9.401 9.401 94.39 94.39 94.39 R-3m |
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atom x y z occ Biso |
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Ca1 0 0 0 .10 4.5 |
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Ca2 .193 .193 .193 .15 3.3 |
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Ca3 .408 .408 .408 .17 2.8 |
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Ca4 .579 .579 .231 .17 3.8 |
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Al1 .1046 .3336 .8763 .3 1.09 |
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Si1 .1046 .3336 .8763 .7 1.09 |
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O1 .2611 -.2611 0 2.87 |
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O2 .1533 -.1533 .5 2.23 |
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O3 .2545 .2545 .8927 2.81 |
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O4 .0268 .0268 .3262 2.91 |
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Wat1 .5 .5 0 .97 10.6 |
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Wat2 .237 .237 .519 .28 12.6 |
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Wat3 .246 .342 .543 .23 9.8 |
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Wat4 .365 -.365 .5 .09 5.20 |
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Wat5 .584 .584 .334 .13 4.70 |
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Wat6 .251 .251 .251 .60 4.9 |
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|
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| |
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