#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:20 +0300 (Thu, 26 Apr 2018) $ #$Revision: 545 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000094.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000094 loop_ _publ_author_name 'Le Page, Y.' 'Perrault, G.' _publ_section_title ; Structure cristalline de la lemoynite, (Na,K)2CaZr2Si10O26,5-6H2O Note: x-coordinate of Na1 changed. ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 132 _journal_page_last 138 _journal_volume 14 _journal_year 1976 _chemical_compound_source R080106 _chemical_formula_sum 'Ca0.83 Cu0.01 Fe0.08 H14 K Mg0.04 Na Nb0.08 O32 Si10 Ti0.06 Zn0.02 Zr1.86' _chemical_name_mineral Lemoynite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.59 _cell_angle_gamma 90 _cell_length_a 10.384 _cell_length_b 15.947 _cell_length_c 18.601 _cell_volume 2980.880 _exptl_crystal_density_diffrn 2.428 _cod_original_formula_sum '(Zr1.86 Nb.08 Ti.06) Si10 Ca.83 Fe.08 Zn.02 Cu.01 Mg.04 Na K O32 H14' _cod_database_code 9004099 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R080106.rod _rod_data_source.block 3500000 _rod_database.code 1000094 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9004099 COD http://www.crystallography.net/cod/9004099.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 145.5563 0.0000000E+00 146.0384 7.3090002E-02 146.5205 0.6025090 147.0026 1.978851 147.4847 4.547607 147.9668 7.079773 148.4490 8.661255 148.9311 9.137054 149.4132 9.288544 149.8953 10.38882 150.3774 13.07806 150.8595 15.39310 151.3417 17.24118 151.8238 18.69812 152.3059 19.74969 152.7880 20.40790 153.2701 20.75302 153.7522 21.00763 154.2344 20.97910 154.7165 21.10727 155.1986 21.45557 155.6807 21.97101 156.1628 22.69043 156.6449 23.67361 157.1271 24.76834 157.6092 25.32727 158.0913 25.15643 158.5734 24.70108 159.0555 24.06714 159.5376 23.38208 160.0198 22.80692 160.5019 22.49753 160.9840 22.38263 161.4661 22.12018 161.9482 21.71439 162.4303 21.29129 162.9125 20.68594 163.3946 19.77774 163.8767 18.94763 164.3588 18.31317 164.8409 17.64929 165.3230 17.11914 165.8052 17.64664 166.2873 18.40384 166.7694 19.00577 167.2515 19.56143 167.7336 19.60190 168.2157 19.68610 168.6979 19.69415 169.1800 19.08337 169.6621 18.34512 170.1442 17.75192 170.6263 17.54379 171.1084 18.29938 171.5906 18.45865 172.0727 17.25140 172.5548 15.26956 173.0369 13.33551 173.5190 11.96579 174.0011 11.11212 174.4833 10.30707 174.9654 9.622711 175.4475 8.924316 175.9296 8.169769 176.4117 7.397095 176.8938 6.660095 177.3760 5.992523 177.8581 5.381500 178.3402 4.587402 178.8223 3.188293 179.3044 2.065338 179.7865 1.742096 180.2687 2.024750 180.7508 2.308044 181.2329 2.072540 181.7150 1.256683 182.1971 0.5421750 182.6792 0.2539370 183.1614 0.8216250 183.6435 0.8078000 184.1256 0.2676090 184.6077 0.2396850 185.0898 0.1646730 185.5719 0.5407410 186.0541 0.9910580 186.5362 0.8691100 187.0183 0.6599430 187.5004 0.9325870 187.9825 1.779205 188.4646 2.548431 188.9468 2.436569 189.4289 1.677597 189.9110 1.233231 190.3931 1.774094 190.8752 2.618622 191.3573 2.650299 191.8395 1.610825 192.3216 0.2480160 192.8037 1.030701 193.2858 2.196060 193.7679 3.142899 194.2500 3.690628 194.7322 3.968842 195.2143 4.403519 195.6964 5.055603 196.1785 5.795898 196.6606 6.483032 197.1427 7.182907 197.6249 8.042114 198.1070 9.239471 198.5891 10.73029 199.0712 12.05212 199.5533 13.15529 200.0354 14.11511 200.5176 15.01233 200.9997 15.79686 201.4818 16.36299 201.9639 16.64029 202.4460 16.63179 202.9281 16.30896 203.4103 15.38179 203.8924 14.60220 204.3745 14.35640 204.8566 14.52327 205.3387 14.76749 205.8208 14.80789 206.3030 14.65405 206.7851 14.41521 207.2672 13.83026 207.7493 13.32056 208.2314 13.01443 208.7135 12.95006 209.1957 13.14920 209.6778 13.65042 210.1599 14.51625 210.6420 15.24336 211.1241 15.84784 211.6062 16.32365 212.0884 16.39781 212.5705 16.22150 213.0526 16.42862 213.5347 17.65437 214.0168 20.05461 214.4989 22.24782 214.9811 24.57188 215.4632 26.46477 215.9453 27.33003 216.4274 27.21735 216.9095 26.94968 217.3916 27.20992 217.8737 28.03174 218.3559 28.84476 218.8380 29.92986 219.3201 30.82903 219.8022 31.05748 220.2843 30.58057 220.7664 29.92130 221.2486 29.52255 221.7307 29.29266 222.2128 28.85110 222.6949 28.02444 223.1770 27.01393 223.6591 26.06953 224.1413 25.22037 224.6234 24.28479 225.1055 22.92400 225.5876 21.39412 226.0697 20.20183 226.5518 19.67877 227.0340 19.47482 227.5161 19.06209 227.9982 18.37653 228.4803 17.69345 228.9624 17.20924 229.4445 16.82141 229.9267 16.38045 230.4088 15.77527 230.8909 15.13455 231.3730 14.68315 231.8551 14.38985 232.3372 14.39992 232.8194 14.98322 233.3015 15.80756 233.7836 16.46494 234.2657 16.72992 234.7478 16.82426 235.2299 17.28595 235.7121 18.34441 236.1942 19.32083 236.6763 20.00671 237.1584 20.51129 237.6405 20.93733 238.1227 21.32280 238.6048 21.71933 239.0869 22.24388 239.5690 22.90457 240.0511 23.65665 240.5332 24.44987 241.0154 25.30527 241.4975 26.33981 241.9796 27.62662 242.4617 28.97412 242.9438 29.83002 243.4259 29.76425 243.9081 29.77481 244.3902 30.01974 244.8723 30.41406 245.3544 30.93913 245.8365 31.55287 246.3186 32.05542 246.8008 32.02472 247.2829 31.09753 247.7650 30.18504 248.2471 29.25899 248.7292 28.29146 249.2113 27.38272 249.6935 26.60222 250.1756 25.83606 250.6577 24.77512 251.1398 22.87726 251.6219 21.37740 252.1040 20.69646 252.5862 20.16759 253.0683 19.12987 253.5504 17.41931 254.0325 15.44084 254.5146 13.85553 254.9967 12.92928 255.4789 11.95961 255.9610 10.82132 256.4431 9.722549 256.9252 8.864594 257.4073 8.287003 257.8894 7.854202 258.3716 7.405151 258.8537 6.990677 259.3358 6.362350 259.8179 5.253403 260.3000 4.088409 260.7821 3.289169 261.2643 2.912262 261.7464 2.628937 262.2285 2.072571 262.7106 1.165390 263.1927 0.2968900 263.6748 0.7967070 264.1570 1.680130 264.6391 1.931915 265.1212 1.526291 265.6033 0.7612760 266.0854 0.2531280 266.5675 1.503876 267.0497 2.119553 267.5318 1.519028 268.0139 0.6673130 268.4960 0.2946620 268.9781 0.4390110 269.4602 0.8100890 269.9424 1.268723 270.4245 1.786423 270.9066 2.184097 271.3887 2.426147 271.8708 2.573227 272.3529 2.648758 272.8351 2.658752 273.3172 2.633270 273.7993 2.507492 274.2814 2.395203 274.7635 2.602188 275.2456 3.454391 275.7278 4.270477 276.2099 4.494171 276.6920 4.191757 277.1741 3.933304 277.6562 4.127121 278.1383 4.417892 278.6205 4.074448 279.1026 2.775558 279.5847 1.526718 280.0668 1.083832 280.5489 1.323532 281.0310 1.508667 281.5132 1.290497 281.9953 1.002258 282.4774 1.175323 282.9595 1.904633 283.4416 2.526733 283.9237 2.584488 284.4059 2.185669 284.8880 1.756516 285.3701 1.328781 285.8522 1.006027 286.3343 0.8424220 286.8164 0.8331910 287.2986 1.036636 287.7807 1.686859 288.2628 2.601746 288.7449 3.114014 289.2270 2.917328 289.7091 2.702682 290.1913 3.173019 290.6734 4.140106 291.1555 4.933441 291.6376 5.189941 292.1197 5.057037 292.6018 4.804855 293.0840 4.324707 293.5661 4.035172 294.0482 4.480194 294.5303 5.284088 295.0124 5.733597 295.4945 5.307510 295.9767 4.519119 296.4588 4.334076 296.9409 4.894882 297.4230 5.371658 297.9051 5.244217 298.3872 4.907364 298.8694 4.818634 299.3515 5.160370 299.8336 5.708481 300.3157 6.181870 300.7978 6.570129 301.2799 6.958969 301.7621 7.330490 302.2442 7.747910 302.7263 8.300522 303.2084 9.024216 303.6905 9.767029 304.1726 10.41312 304.6548 10.96288 305.1369 11.35202 305.6190 11.47722 306.1011 11.49533 306.5832 11.47884 307.0653 11.44058 307.5475 11.48857 308.0296 11.75456 308.5117 12.21809 308.9938 12.66171 309.4759 13.22763 309.9580 13.53793 310.4402 13.29849 310.9223 12.60391 311.4044 11.81325 311.8865 11.11880 312.3686 10.50929 312.8507 9.947601 313.3329 9.519989 313.8150 8.978348 314.2971 8.070053 314.7792 6.972672 315.2613 5.996307 315.7434 5.226639 316.2256 4.694412 316.7077 4.574539 317.1898 5.096481 317.6719 5.372742 318.1540 4.721649 318.6361 3.736862 319.1183 3.088531 319.6004 3.047485 320.0825 3.188766 320.5646 2.824631 321.0467 1.822525 321.5288 1.147537 322.0110 1.440689 322.4931 1.997818 322.9752 2.329239 323.4573 2.364746 323.9394 2.248642 324.4215 2.056778 324.9037 1.790359 325.3858 1.562653 325.8679 1.358673 326.3500 1.247406 326.8321 1.362915 327.3142 1.655304 327.7964 1.826477 328.2785 1.497253 328.7606 0.8253780 329.2427 0.6303560 329.7248 1.207550 330.2069 1.830322 330.6891 2.086823 331.1712 2.063690 331.6533 1.923737 332.1354 1.682281 332.6175 1.400711 333.0996 1.185318 333.5818 1.025314 334.0639 1.036270 334.5460 1.498459 335.0281 2.065140 335.5102 2.300491 335.9923 1.984467 336.4745 1.498581 336.9566 1.344940 337.4387 1.543808 337.9208 1.700287 338.4029 1.527527 338.8850 1.395752 339.3671 1.747192 339.8492 2.646698 340.3314 3.475845 340.8135 3.674240 341.2956 3.347168 341.7777 3.171432 342.2598 3.380463 342.7419 3.594864 343.2241 3.434662 343.7062 2.971344 344.1883 2.563217 344.6704 2.339325 345.1525 2.295837 345.6346 2.551804 346.1168 3.284760 346.5989 3.757614 347.0810 3.127182 347.5631 1.889267 348.0452 0.8673100 348.5273 0.2929080 349.0095 2.2430001E-03 349.4916 9.5108002E-02 349.9737 8.0110002E-03 350.4558 8.7890001E-03 350.9379 0.3242950 351.4200 0.7885280 351.9022 1.034760 352.3843 0.9676510 352.8664 0.8999020 353.3485 1.276382 353.8306 1.886429 354.3127 1.781799 354.7949 0.4128110 355.2770 1.283936 355.7591 1.977158 356.2412 1.687729 356.7233 1.695572 357.2054 2.758652 357.6876 4.307327 358.1697 5.440521 358.6518 6.019608 359.1339 6.357407 359.6160 6.645309 360.0981 6.900070 360.5803 7.206528 361.0624 7.409592 361.5445 7.793335 362.0266 8.777054 362.5087 10.27145 362.9908 11.56352 363.4730 12.24747 363.9551 12.44347 364.4372 12.56490 364.9193 12.43158 365.4014 12.51843 365.8835 13.27080 366.3657 14.35591 366.8478 15.05571 367.3299 15.08806 367.8120 14.83774 368.2941 14.92783 368.7762 15.45763 369.2584 15.85826 369.7405 16.04300 370.2226 16.06966 370.7047 15.93283 371.1868 15.64902 371.6689 15.38870 372.1511 15.33649 372.6332 15.50328 373.1153 15.42580 373.5974 15.00537 374.0795 14.46671 374.5616 13.93649 375.0438 13.37740 375.5259 12.63631 376.0080 11.60765 376.4901 10.40485 376.9722 9.439697 377.4543 8.870697 377.9365 8.330170 378.4186 7.732208 378.9007 7.164429 379.3828 6.814758 379.8649 6.709595 380.3470 6.563690 380.8292 5.945831 381.3113 4.590546 381.7934 3.541931 382.2755 2.676880 382.7576 2.173660 383.2397 2.386765 383.7219 3.110428 384.2040 3.744247 384.6861 3.824524 385.1682 3.373947 385.6503 2.721588 386.1324 1.225037 386.6146 0.2570040 387.0967 0.4912570 387.5788 1.254395 388.0609 1.670609 388.5430 1.367737 389.0251 0.6764370 389.5073 0.2764130 389.9894 0.3908690 390.4715 0.3250890 390.9536 0.1555630 391.4357 0.6528470 391.9178 0.9770660 392.4000 1.076889 392.8821 0.9327390 393.3642 0.4204560 393.8463 0.4817350 394.3284 0.9888610 394.8105 0.8135220 395.2927 0.5473630 395.7748 0.2654880 396.2569 5.6685999E-02 396.7390 6.2835999E-02 397.2211 0.3868410 397.7032 0.8987580 398.1854 1.299347 398.6675 1.542343 399.1496 1.820602 399.6317 2.122665 400.1138 2.524521 400.5959 3.176819 401.0781 4.094467 401.5602 4.947113 402.0423 5.348297 402.5244 5.346527 403.0065 5.455963 403.4886 5.616516 403.9708 6.102219 404.4529 7.183914 404.9350 8.718369 405.4171 10.32965 405.8992 11.96890 406.3813 13.49254 406.8635 14.67876 407.3456 15.50807 407.8277 16.13643 408.3098 16.47250 408.7919 16.75363 409.2740 17.31102 409.7562 18.11992 410.2383 19.28870 410.7204 21.18353 411.2025 23.50456 411.6846 25.41833 412.1667 26.74464 412.6489 27.74168 413.1310 28.50790 413.6131 29.03389 414.0952 29.56366 414.5773 30.02386 415.0594 30.61557 415.5416 31.64143 416.0237 33.04816 416.5058 34.36436 416.9879 35.30446 417.4700 35.87177 417.9521 36.16673 418.4343 35.80550 418.9164 35.68073 419.3985 36.26857 419.8806 37.17055 420.3627 37.69423 420.8448 37.62473 421.3270 37.50258 421.8091 38.21521 422.2912 40.36919 422.7733 41.55566 423.2554 41.17279 423.7375 40.42992 424.2197 39.83527 424.7018 39.49983 425.1839 39.47894 425.6660 39.84003 426.1481 40.52228 426.6302 41.11992 427.1124 41.62746 427.5945 42.04034 428.0766 42.11815 428.5587 42.22266 429.0408 42.88188 429.5229 44.19846 430.0051 45.56010 430.4872 45.96388 430.9693 45.05508 431.4514 44.67619 431.9335 45.46326 432.4156 46.27930 432.8978 46.78415 433.3799 46.95193 433.8620 46.83145 434.3441 46.44284 434.8262 45.79599 435.3083 44.82854 435.7905 43.34253 436.2726 42.09673 436.7547 41.59161 437.2368 41.32243 437.7189 40.82997 438.2010 40.01373 438.6832 39.20018 439.1653 38.61446 439.6474 38.25572 440.1295 38.17261 440.6116 38.51900 441.0938 38.86121 441.5759 38.77304 442.0580 38.37166 442.5401 37.98700 443.0222 37.70995 443.5043 37.49193 443.9865 37.39117 444.4686 37.36829 444.9507 37.02968 445.4328 36.06381 445.9149 34.79553 446.3970 34.04507 446.8792 34.08354 447.3613 33.78545 447.8434 32.65482 448.3255 31.11169 448.8076 29.64835 449.2897 28.33859 449.7719 26.99730 450.2540 25.43588 450.7361 23.64548 451.2182 22.01468 451.7003 20.73407 452.1824 19.36743 452.6646 17.57692 453.1467 15.63318 453.6288 14.05927 454.1109 13.07819 454.5930 12.38464 455.0751 11.32234 455.5573 9.484833 456.0394 8.053360 456.5215 7.125656 457.0036 6.446777 457.4857 6.008087 457.9678 5.699844 458.4500 5.263550 458.9321 4.471436 459.4142 3.395279 459.8963 2.434982 460.3784 1.542862 460.8605 0.8715970 461.3427 0.6229100 461.8248 0.4899600 462.3069 0.1224210 462.7890 0.5658870 463.2711 1.250427 463.7532 1.566742 464.2354 1.540985 464.7175 1.489410 465.1996 1.384003 465.6817 1.360291 466.1638 1.628754 466.6459 2.054184 467.1281 2.282761 467.6102 2.087997 468.0923 1.745743 468.5744 1.546066 469.0565 1.476700 469.5386 1.427902 470.0208 1.384216 470.5029 1.305573 470.9850 1.082397 471.4671 0.6723020 471.9492 0.3748170 472.4313 0.3519590 472.9135 0.4273680 473.3956 0.4576110 473.8777 0.4117890 474.3598 0.2252500 474.8419 0.1782070 475.3240 0.7711940 475.8062 1.268341 476.2883 1.843948 476.7704 2.132965 477.2525 1.847946 477.7346 1.330109 478.2167 0.9137730 478.6989 0.7133030 479.1810 0.7695620 479.6631 1.184525 480.1452 2.063599 480.6273 2.747070 481.1094 3.079361 481.5916 3.368179 482.0737 3.746597 482.5558 4.141144 483.0379 4.369629 483.5200 4.314102 484.0021 4.207932 484.4843 4.544418 484.9664 5.434143 485.4485 6.270416 485.9306 7.148605 486.4127 7.739258 486.8948 7.666565 487.3770 7.037827 487.8591 6.467255 488.3412 6.285660 488.8233 6.402817 489.3054 6.755524 489.7875 7.385529 490.2697 7.808487 490.7518 7.692810 491.2339 7.248047 491.7160 6.934753 492.1981 6.809662 492.6802 6.657349 493.1624 6.356400 493.6445 5.986389 494.1266 5.672058 494.6087 5.431915 495.0908 5.194382 495.5729 4.878540 496.0551 4.488327 496.5372 4.219025 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