#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:59:36 +0300 (Thu, 26 Apr 2018) $ #$Revision: 579 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000121.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_1000121 loop_ _publ_author_name 'Downs, J. W.' 'Ross, F. K.' _publ_section_title ; Neutron-diffraction study of bertrandite Note: O2y has been corrected ; _journal_name_full 'American Mineralogist' _journal_page_first 979 _journal_page_last 983 _journal_volume 72 _journal_year 1987 _chemical_compound_source R110025 _chemical_formula_sum 'Be4 H2 O9 Si2' _chemical_name_mineral Bertrandite _space_group_IT_number 36 _symmetry_space_group_name_Hall 'C 2c -2' _symmetry_space_group_name_H-M 'C m c 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.7135 _cell_length_b 15.268 _cell_length_c 4.5683 _cell_volume 607.756 _exptl_crystal_density_diffrn 2.604 _cod_original_formula_sum 'Si2 Be4 H2 O9' _cod_database_code 9001104 _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 R110025.rod _rod_data_source.block 3500000 _rod_database.code 1000121 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 9001104 COD http://www.crystallography.net/cod/9001104.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 141.7098 0.0000000E+00 142.1919 0.5577620 142.6740 0.7280430 143.1561 0.5244370 143.6383 8.0406003E-02 144.1204 3.1105001E-02 144.6025 0.2310940 145.0846 1.120621 145.5667 1.480667 146.0488 1.330284 146.5310 0.9366530 147.0131 0.5140990 147.4952 6.7244999E-02 147.9773 0.2500610 148.4594 0.1200790 148.9415 0.3725360 149.4237 0.7594760 149.9058 0.7748410 150.3879 0.5470280 150.8700 0.4263840 151.3521 0.4726940 151.8342 0.6477810 152.3164 0.9953840 152.7985 1.478065 153.2806 1.823700 153.7627 1.758911 154.2448 1.274422 154.7269 0.8396610 155.2091 0.3797610 155.6912 0.1055150 156.1733 0.2552490 156.6554 0.7980270 157.1375 1.380859 157.6196 1.515854 158.1018 0.9529110 158.5839 0.6753230 159.0660 0.9727020 159.5481 1.370949 160.0302 1.519653 160.5123 1.354660 160.9945 1.122643 161.4766 1.246109 161.9587 1.803917 162.4408 2.681007 162.9229 4.166618 163.4050 5.801804 163.8871 7.176491 164.3693 8.141563 164.8514 8.792084 165.3335 9.345604 165.8156 9.921570 166.2977 10.23188 166.7798 9.968376 167.2620 9.468452 167.7441 9.309578 168.2262 9.805107 168.7083 10.64352 169.1904 10.87792 169.6725 10.08237 170.1547 9.571068 170.6368 10.08133 171.1189 11.35066 171.6010 12.46745 172.0831 12.94057 172.5652 13.07699 173.0474 13.58196 173.5295 14.65975 174.0116 15.71360 174.4937 16.17769 174.9758 16.05463 175.4579 16.07132 175.9401 16.76746 176.4222 17.65642 176.9043 18.12266 177.3864 17.89301 177.8685 17.61510 178.3506 18.18739 178.8328 19.83442 179.3149 21.55259 179.7970 22.79868 180.2791 24.04610 180.7612 25.80361 181.2433 28.33359 181.7255 31.19150 182.2076 33.49123 182.6897 35.28689 183.1718 36.29977 183.6539 36.22890 184.1360 35.61266 184.6181 34.93245 185.1003 34.40816 185.5824 34.04659 186.0645 33.89568 186.5466 34.40916 187.0287 34.56199 187.5108 34.13062 187.9930 33.29997 188.4751 32.23815 188.9572 31.02534 189.4393 29.73303 189.9214 28.78535 190.4035 28.24288 190.8857 27.97849 191.3678 27.93472 191.8499 28.16206 192.3320 28.80318 192.8141 29.98959 193.2962 31.63062 193.7784 33.03661 194.2605 33.95379 194.7426 34.96187 195.2247 36.47952 195.7068 38.29176 196.1889 39.75636 196.6711 40.40097 197.1532 40.39761 197.6353 40.73036 198.1174 41.38916 198.5995 42.41481 199.0816 44.03276 199.5638 46.21532 200.0459 48.49057 200.5280 50.40459 201.0101 52.32872 201.4922 55.11496 201.9743 59.17729 202.4565 63.69878 202.9386 68.44019 203.4207 73.44617 203.9028 77.52945 204.3849 80.83182 204.8670 82.36245 205.3492 80.47747 205.8313 74.11864 206.3134 65.24210 206.7955 55.41635 207.2776 44.07793 207.7597 34.27126 208.2419 27.75597 208.7240 23.34987 209.2061 20.42032 209.6882 19.00728 210.1703 18.50004 210.6524 17.85292 211.1346 16.91949 211.6167 16.24846 212.0988 16.15640 212.5809 16.31780 213.0630 16.46644 213.5451 16.51252 214.0273 16.42843 214.5094 16.10284 214.9915 15.27401 215.4736 14.72349 215.9557 14.55871 216.4378 14.67501 216.9200 15.02396 217.4021 15.58150 217.8842 16.28918 218.3663 16.99722 218.8484 17.87640 219.3305 18.50355 219.8127 18.51969 220.2948 18.35216 220.7769 18.44605 221.2590 18.99466 221.7411 19.94788 222.2232 21.16469 222.7054 22.98252 223.1875 24.67714 223.6696 26.20053 224.1517 27.58514 224.6338 28.82494 225.1159 29.92051 225.5980 30.94485 226.0802 32.11376 226.5623 33.42825 227.0444 34.89340 227.5265 37.14734 228.0086 39.37302 228.4907 40.48843 228.9729 40.03489 229.4550 38.33160 229.9371 36.11693 230.4192 33.26712 230.9013 30.14984 231.3834 26.33351 231.8656 22.39459 232.3477 19.23895 232.8298 17.25320 233.3119 16.03479 233.7940 14.74069 234.2761 13.23282 234.7583 11.98257 235.2404 11.04153 235.7225 10.44572 236.2046 10.31382 236.6867 10.75424 237.1688 11.50157 237.6510 12.11461 238.1331 12.57307 238.6152 13.04921 239.0973 13.78188 239.5794 14.56345 240.0615 14.91891 240.5437 14.66138 241.0258 14.05916 241.5079 13.47274 241.9900 12.91311 242.4721 12.20478 242.9542 11.18356 243.4364 9.958618 243.9185 8.799187 244.4006 7.749947 244.8827 6.799599 245.3648 5.923843 245.8469 5.120392 246.3290 4.422623 246.8112 3.898949 247.2933 3.500854 247.7754 3.058655 248.2575 2.518456 248.7396 1.992332 249.2217 1.481796 249.7039 1.025841 250.1860 0.7909930 250.6681 1.020515 251.1502 1.569527 251.6323 1.931519 252.1144 2.154785 252.5966 2.036835 253.0787 1.240982 253.5608 5.4198999E-02 254.0429 0.8821030 254.5250 1.127365 255.0071 0.8325500 255.4893 0.5685810 255.9714 0.3242260 256.4535 0.1248250 256.9356 4.7828998E-02 257.4177 0.1687010 257.8998 0.1850430 258.3820 1.5472000E-02 258.8641 0.2979970 259.3462 0.2760620 259.8283 0.2842640 260.3104 0.7704320 260.7925 1.027222 261.2747 1.117493 261.7568 1.066422 262.2389 0.8488080 262.7210 0.5173800 263.2031 0.1365660 263.6852 0.4407730 264.1674 0.7957760 264.6495 0.7609860 265.1316 0.5228730 265.6137 0.2557300 266.0958 3.0800000E-02 266.5779 0.1501160 267.0601 0.2785030 267.5422 0.3397750 268.0243 0.3686290 268.5064 0.3237760 268.9885 0.2792050 269.4706 0.3333130 269.9528 0.5154040 270.4349 0.7186740 270.9170 0.7229160 271.3991 0.3901290 271.8812 0.1248320 272.3633 0.1638340 272.8455 0.3152080 273.3276 0.1036830 273.8097 0.4826660 274.2918 1.149178 274.7739 1.441658 275.2560 1.199211 275.7382 0.8957210 276.2202 0.2646030 276.7024 0.2219390 277.1845 0.1370540 277.6666 0.5015180 278.1487 1.233658 278.6308 1.462563 279.1129 0.9356230 279.5951 0.7848510 280.0772 1.244240 280.5593 1.803192 281.0414 2.232803 281.5235 2.508881 282.0056 2.702377 282.4878 2.872772 282.9699 3.013313 283.4520 3.188835 283.9341 3.646515 284.4162 3.903648 284.8983 3.632523 285.3805 2.973671 285.8626 2.305473 286.3447 1.910530 286.8268 1.787651 287.3089 1.766724 287.7910 1.843559 288.2732 2.015648 288.7553 2.426804 289.2374 2.926216 289.7195 3.185387 290.2016 2.972504 290.6837 2.429985 291.1659 2.366722 291.6480 3.380211 292.1301 4.170258 292.6122 4.506363 293.0943 4.496628 293.5764 4.201546 294.0586 3.631233 294.5407 2.998665 295.0228 2.881653 295.5049 3.744797 295.9870 4.588905 296.4691 5.501564 296.9513 6.326881 297.4334 6.908257 297.9155 7.191795 298.3976 7.215286 298.8797 7.028641 299.3618 6.505142 299.8440 5.982109 300.3261 5.518829 300.8082 5.023499 301.2903 4.380447 301.7724 3.585342 302.2545 2.755882 302.7367 2.004898 303.2188 1.305870 303.7009 0.8674850 304.1830 0.7251740 304.6651 0.7807160 305.1472 1.107117 305.6294 1.625580 306.1115 2.046204 306.5936 2.110977 307.0757 1.797813 307.5578 1.476601 308.0399 0.9760590 308.5221 0.6328660 309.0042 0.7177430 309.4863 1.095070 309.9684 1.394569 310.4505 1.361313 310.9326 1.062721 311.4148 0.9751970 311.8969 1.397942 312.3790 1.578606 312.8611 1.195480 313.3432 0.5094680 313.8253 9.4864003E-02 314.3075 0.4536510 314.7896 0.5742340 315.2717 0.4515150 315.7538 0.2204740 316.2359 0.6913300 316.7180 0.8570250 317.2001 0.8135990 317.6823 0.5793910 318.1644 0.1446690 318.6465 0.2850950 319.1286 0.3919750 319.6107 1.1101000E-02 320.0928 0.3181530 320.5750 0.5234830 321.0571 0.6437610 321.5392 0.5507810 322.0213 0.2895280 322.5034 0.1614990 322.9855 0.4928670 323.4677 1.389557 323.9498 1.980377 324.4319 2.057877 324.9140 2.057915 325.3961 2.227654 325.8782 2.519577 326.3604 2.742897 326.8425 2.765099 327.3246 2.597511 327.8067 2.358620 328.2888 1.748611 328.7709 1.414299 329.2531 1.808586 329.7352 2.537064 330.2173 2.877907 330.6994 2.481209 331.1815 1.715172 331.6636 1.517838 332.1458 2.895500 332.6279 3.560051 333.1100 2.828903 333.5921 1.656670 334.0742 0.9687270 334.5563 1.003853 335.0385 1.453438 335.5206 1.868317 336.0027 2.276505 336.4848 2.477295 336.9669 2.318993 337.4490 2.097290 337.9312 2.039604 338.4133 2.130829 338.8954 2.144150 339.3775 1.820686 339.8596 1.053612 340.3417 0.9955520 340.8239 2.399605 341.3060 3.644547 341.7881 4.056320 342.2702 3.873421 342.7523 3.646370 343.2344 3.714485 343.7166 4.009552 344.1987 4.199905 344.6808 4.006882 345.1629 4.033768 345.6450 4.431923 346.1271 5.038979 346.6093 5.741997 347.0914 6.483025 347.5735 7.154259 348.0556 7.503799 348.5377 7.174751 349.0198 7.180649 349.5020 7.812286 349.9841 8.516571 350.4662 8.915039 350.9483 8.971237 351.4304 8.895546 351.9125 8.941864 352.3947 9.179604 352.8768 9.070267 353.3589 8.183144 353.8410 7.380661 354.3231 6.990189 354.8052 6.922119 355.2874 6.930084 355.7695 6.845154 356.2516 6.703857 356.7337 6.713356 357.2158 6.912773 357.6979 7.231026 358.1800 8.049004 358.6621 8.806831 359.1443 8.785217 359.6264 7.712921 360.1085 6.139763 360.5906 5.073006 361.0727 4.763474 361.5548 4.309746 362.0370 3.349060 362.5191 2.431480 363.0012 1.909920 363.4833 1.802689 363.9654 1.899963 364.4475 2.091362 364.9297 2.401794 365.4118 2.365639 365.8939 1.601303 366.3760 0.8950880 366.8581 0.5953830 367.3402 0.5865170 367.8224 0.6067730 368.3045 0.4981460 368.7866 0.3186490 369.2687 0.2340620 369.7508 0.2494430 370.2329 0.3585510 370.7151 0.6796950 371.1972 1.029129 371.6793 1.202629 372.1614 1.125252 372.6435 0.9415590 373.1256 0.8117370 373.6078 0.7654420 374.0899 0.7392200 374.5720 0.7836150 375.0541 0.7927400 375.5362 0.6610180 376.0183 0.4015200 376.5005 0.1343150 376.9826 2.8403999E-02 377.4647 7.6629996E-02 377.9468 0.1292040 378.4289 0.2415620 378.9110 0.2599260 379.3932 4.5554999E-02 379.8753 0.3279950 380.3574 0.7501140 380.8395 1.302238 381.3216 1.814095 381.8037 1.958290 382.2859 1.736710 382.7680 1.470879 383.2501 1.255676 383.7322 1.101013 384.2143 0.9983900 384.6964 0.9403990 385.1786 0.9666210 385.6607 1.238617 386.1428 1.615448 386.6249 1.650017 387.1070 1.141815 387.5891 0.5474780 388.0713 0.4416660 388.5534 0.7752380 389.0355 1.112419 389.5176 1.506744 389.9997 1.777596 390.4818 1.641800 390.9640 1.115028 391.4461 0.6201100 391.9282 0.4366150 392.4103 0.5591050 392.8924 0.6861950 393.3745 0.8525240 393.8567 1.038788 394.3388 1.389694 394.8209 1.737534 395.3030 1.668213 395.7851 0.9850230 396.2672 7.4874997E-02 396.7494 0.3839420 397.2315 0.2330250 397.7136 3.0906999E-02 398.1957 0.5562820 398.6778 1.075577 399.1599 1.371681 399.6420 1.426979 400.1241 1.348648 400.6063 1.223373 401.0884 1.044716 401.5705 0.8145450 402.0526 0.4299010 402.5347 0.1300890 403.0168 3.0396000E-02 403.4990 5.2733999E-02 403.9811 9.5031999E-02 404.4632 0.4317320 404.9453 0.8511660 405.4274 1.099129 405.9095 1.160828 406.3917 1.082443 406.8738 0.5564960 407.3559 6.9954000E-02 407.8380 0.1184840 408.3201 0.7082370 408.8022 1.339409 409.2844 1.473213 409.7665 1.062843 410.2486 0.8964770 410.7307 1.276344 411.2128 1.575706 411.6949 1.599945 412.1771 1.457695 412.6592 1.328468 413.1413 1.301071 413.6234 1.333199 414.1055 1.304558 414.5876 1.138130 415.0698 1.148430 415.5519 1.605347 416.0340 2.142494 416.5161 2.547340 416.9982 2.778839 417.4803 2.847145 417.9625 2.671791 418.4446 2.299736 418.9267 2.064423 419.4088 2.058113 419.8909 2.066238 420.3730 1.944580 420.8552 1.737648 421.3373 1.532433 421.8194 1.359741 422.3015 1.199471 422.7836 0.9814150 423.2657 0.7086790 423.7479 0.5977710 424.2300 0.8117750 424.7121 1.170311 425.1942 1.389755 425.6763 1.455124 426.1584 1.469818 426.6406 1.434624 427.1227 1.390358 427.6048 1.437820 428.0869 1.603584 428.5690 1.732964 429.0511 1.667175 429.5333 1.402443 430.0154 1.193886 430.4975 1.058037 430.9796 0.9633410 431.4617 0.9218750 431.9438 0.9091800 432.4260 0.8215560 432.9081 0.5827330 433.3902 0.3508380 433.8723 0.5260540 434.3544 1.620888 434.8365 2.266205 435.3187 2.127739 435.8008 1.714172 436.2829 1.450020 436.7650 1.374619 437.2471 1.238510 437.7292 0.7529910 438.2114 0.1037600 438.6935 0.5414890 439.1756 0.2010120 439.6577 0.1669080 440.1398 0.4941640 440.6219 0.7183000 441.1040 0.7200850 441.5862 0.4513780 442.0683 9.7069003E-02 442.5504 2.0233000E-02 443.0325 0.3358840 443.5146 0.5769880 443.9967 0.7104720 444.4789 0.7542880 444.9610 0.6381380 445.4431 0.4188160 445.9252 0.2674790 446.4073 0.2674030 446.8894 0.4391330 447.3716 1.014435 447.8537 2.381470 448.3358 3.172409 448.8179 2.058952 449.3000 0.3663940 449.7821 0.4124600 450.2643 0.1599120 450.7464 1.021263 451.2285 1.198128 451.7106 0.8461230 452.1927 0.7911300 452.6748 1.320847 453.1570 1.922646 453.6391 2.071045 454.1212 1.844452 454.6033 1.491829 455.0854 0.9499820 455.5675 0.4195330 456.0497 0.1111220 456.5318 7.4160001E-03 457.0139 3.5262998E-02 457.4960 8.9706004E-02 457.9781 0.1285930 458.4602 7.1152002E-02 458.9424 9.8205999E-02 459.4245 0.3099980 459.9066 0.6611180 460.3887 0.9879380 460.8708 1.102112 461.3529 0.9874800 461.8351 0.7802890 462.3172 0.6057130 462.7993 0.4686510 463.2814 0.2392120 463.7635 0.4415890 464.2456 0.7997060 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