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: synthetic _database_code_amcsd 0003444 18.131 20.507 7.5221 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) Na1(8MRc) .0118 -.5073 .5104 .290 2.3 Na2(12MRc) 0 .008 -.229 .09 3.3 Na3(12MRc) 0 .201 .774 .26 9.87 Na4a(12MRc) 0 .072 .495 .21 9.87 Na4b(12MRc) 0 .080 .019 .23 9.87 SiT1 .30243 .07270 .04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 AlT1 .30243 .07270 .04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 SiT1' -.30243 -.07270 -.04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 AlT1' -.30243 -.07270 -.04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 SiT2 .30335 .30941 .04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 AlT2 .30335 .30941 .04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 SiT2' -.30335 -.30941 -.04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 AlT2' -.30335 -.30941 -.04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 SiT3 .08689 .38261 .25 .847 .955 .0108 .0132 .0123 -.0016 0 0 AlT3 .08689 .38261 .25 .121 .955 .0108 .0132 .0123 -.0016 0 0 SiT4 .08638 .22709 .25 .847 .990 .0102 .0130 .0145 .0012 0 0 AlT4 .08638 .22709 .25 .121 .990 .0102 .0130 .0145 .0012 0 0 SiT1B .30243 .07270 -.04241 .028 2.37 AlT1B .30243 .07270 -.04241 .004 2.37 SiT1B' -.30243 -.07270 .04241 .028 2.37 AlT1B' -.30243 -.07270 .04241 .004 2.37 SiT2B -.30335 -.30941 .04531 .028 2.37 AlT2B -.30335 -.30941 .04531 .004 2.37 SiT2B' .30335 .30941 -.04531 .028 2.37 AlT2B' .30335 .30941 -.04531 .004 2.37 SiT3B .08689 .38261 3/4 .028 2.37 AlT3B .08689 .38261 3/4 .004 2.37 SiT4B .08638 .22709 3/4 .028 2.37 AlT4B .08638 .22709 3/4 .004 2.37 O1 .12280 .41515 .4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 O1' -.12280 -.41515 -.4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 O2 .12248 .19422 .4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 O2' -.12248 -.19422 -.4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 O3 -.23715 -.12207 -.9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 O3' .23715 .12207 .9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 O4 .0983 .30462 .248 .968 3.29 .035 .0146 .076 .0030 .021 .017 O5 .1700 .1937 3/4 .968 3.17 .044 .061 .0150 .019 -.016 -.017 O6 .1750 .4205 3/4 .968 2.46 .040 .041 .0118 -.0071 .000 .000 O7 .2708 0 0 .968 2.39 .0333 .0193 .0382 0 0 -.0061 O8a .2401 .2602 .532 .25 1.66 O8b -.2401 -.2602 -.532 .25 1.66 O8c .2446 .2521 .480 .25 1.66 O8d -.2446 -.2521 -.480 .25 1.66 O9 0 .4034 .25 .968 2.24 .0149 .033 .038 0 0 .019 O10 0 .2069 .25 .968 2.24 .0127 .031 .042 0 0 .000 O1B .12280 .41515 -.4284 .032 2.37 O1B' -.12280 -.41515 .4284 .032 2.37 O2B .12248 .19422 -.4266 .032 2.37 O2B' -.12248 -.19422 .4266 .032 2.37 O3B -.23715 -.12207 .9887 .032 2.37 O3B' .23715 .12207 -.9887 .032 2.37 O4B .0983 .30462 -.248 .032 2.37 O5B .1700 .1937 .25 .032 2.37 O6B .1750 .4205 .25 .032 2.37 O7B .2708 0 1/2 .032 2.37 O9B 0 .4034 3/4 .032 2.37 O10B 0 .2069 3/4 .032 2.37 Wat1(8MRb) 0 .4344 .754 6.2 .062 .097 .078 0 0 -.042 Wat2(12MRc) .128 -.0151 .222 .31 7.90 Wat3(12MRc) 1/2 .332 .269 .40 7.90 Wat4(12MRc) .111 -.019 .018 .22 7.90 Wat5(12MRc) .103 -.040 .354 .27 7.90 Wat6(8MRb) 1/2 .223 .302 .32 7.90 Wat7(12MRc) 1/2 .383 .379 .22 7.90 Wat8(8MRb) .455 .190 .195 .24 7.90 Wat9(12MRc) 1/2 .321 .128 .20 7.90 Wat10(12MRc) 1/2 .447 -.205 .18 7.90 Wat11(12MRc) 1/2 .388 .017 .46 7.90