Mordenite Simoncic P, Armbruster T American Mineralogist 89 (2004) 421-431 Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study Sample: natural _database_code_amcsd 0003443 18.096 20.473 7.515 90 90 90 Cmc2_1 atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) K(12MRc) 0 .188 .782 .24 6.7 Ca(8MRc) 0 1/2 1/2 .466 4.89 .056 .065 .065 0 0 -.037 Na1a(12MRc) 0 -.0221 .267 .24 3.4 Na1b(12MRc) 0 -.021 .166 .10 2.4 Na2a(12MRc) 0 .152 .691 .24 7.9 Na2b(12MRc) 0 .130 .536 .11 6.5 SiT1 .30126 .07249 .0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 SiT1' -.30126 -.07249 -.0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 SiT2 .30343 .30905 .0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 SiT2' -.30343 -.30905 -.0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 SiT3 .08719 .38323 .25 .814 1.07 .0117 .0158 .0132 -.0017 0 0 SiT4 .08636 .22720 .25 .814 1.14 .0119 .0162 .0153 .0013 0 0 AlT1 .30126 .07249 .0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 AlT1' -.30126 -.07249 -.0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 AlT2 .30343 .30905 .0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 AlT2' -.30343 -.30905 -.0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 AlT3 .08719 .38323 .25 .159 1.07 .0117 .0158 .0132 -.0017 0 0 AlT4 .08636 .22720 .25 .159 1.14 .0119 .0162 .0153 .0013 0 0 SiT1B .30126 .07249 -.0419 .023 2.37 SiT1B' -.30126 -.07249 .0419 .023 2.37 SiT2B -.30343 -.30905 .0457 .023 2.37 SiT2B' .30343 .30905 -.0457 .023 2.37 SiT3B .08719 .38323 3/4 .023 2.37 SiT4B .08636 .22720 3/4 .023 2.37 AlT1B .30126 .07249 -.0419 .004 2.37 AlT1B' -.30126 -.07249 .0419 .004 2.37 AlT2B -.30343 -.30905 .0457 .004 2.37 AlT2B' .30343 .30905 -.0457 .004 2.37 AlT3B .08719 .38323 3/4 .004 2.37 AlT4B .08636 .22720 3/4 .004 2.37 O1 .1239 .4161 .4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 O1' -.1239 -.4161 -.4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 O2 .1228 .1941 .4268 .973 2.91 .032 .051 .028 .000 -.009 .010 O2' -.1228 -.1941 -.4268 .973 2.91 .032 .051 .028 .000 -.009 .010 O3 .2372 .1227 .9858 .973 3.54 .052 .035 .047 .021 -.006 .005 O3' -.2372 -.1227 -.9858 .973 3.54 .052 .035 .047 .021 -.006 .005 O4 .0976 .3048 .232 .973 2.7 .036 .019 .048 -.002 .011 .001 O5 .1698 .1949 3/4 .973 3.33 .052 .057 .016 .017 -.020 .008 O6 .1777 .4203 3/4 .973 2.65 .045 .042 .013 -.008 0 0 O7 .2686 0 0 .973 2.42 .033 .021 .038 0 0 -.005 O8a .2401 .2597 .529 .25 1.7 O8b -.2401 -.2597 -.529 .25 1.7 O8b .245 .251 .475 .25 1.7 O8d -.245 -.251 -.475 .25 1.7 O9 0 .4058 .25 .973 2.13 .015 .030 .036 0 0 -.01 O10 0 .2054 .25 .973 2.50 .019 .029 .047 0 0 0 O1B .1239 .4161 -.4290 .027 2.37 O1B' -.1239 -.4161 .4290 .027 2.37 O2B .1228 .1941 -.4268 .027 2.37 O2B' -.1228 -.1941 .4268 .027 2.37 O3B .2372 .1227 -.9858 .027 2.37 O3B' -.2372 -.1227 .9858 .027 2.37 O4B .0976 .3048 -.232 .027 2.37 O5B .1698 .1949 .25 .027 2.37 O6B .1777 .4203 .25 .027 2.37 O7B .2686 0 1/2 .027 2.37 O9B 0 .4058 3/4 .027 2.37 O10B 0 .2054 3/4 .027 2.37 Wat1(8MRb) 0 .4315 .751 6.9 .050 .080 .133 0 0 -.05 Wat2(12MRc) .369 .492 3/4 .08 4.9 Wat3(12MRc) .3734 .529 .715 .53 6.9 Wat4(12MRc) 0 .071 .064 .80 10.26 Wat5(12MRc) .091 .060 -.168 .23 9.18 Wat6(8MRb) .033 .302 .694 .52 18.2 Wat7(12MRc) .042 .065 .465 .5 11.1 Wat8(12MRc) 0 .093 -.08 .42 11.3 Wat9(12MRc) -.105 .021 -.064 .30 11.4 Wat10(12MRc) .403 .453 .82 .32 19.1