#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:41:50 +0300 (Thu, 07 Jun 2018) $ #$Revision: 931 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000402.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_1000402 loop_ _publ_author_name 'Armstrong, J. A.' 'Friis, H.' 'Lieb, A.' 'Finch, A. A.' 'Weller, M. T.' _publ_section_title ; Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals ; _journal_name_full 'American Mineralogist' _journal_page_first 519 _journal_page_last 526 _journal_paper_doi 10.2138/am.2010.3276 _journal_volume 95 _journal_year 2010 _chemical_compound_source 'Ilimaussaq alkaline complex, South Greenland' _chemical_formula_sum 'Al Be3 Ca4 H3 O28 Si9' _chemical_name_mineral Bavenite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 23.1965 _cell_length_b 4.9741 _cell_length_c 19.4221 _cell_volume 2240.955 _exptl_crystal_density_diffrn 2.721 _cod_original_formula_sum 'Ca4 Si9 Be3 Al O28 H3' _cod_database_code 9016164 _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 other _raman_measurement_device.excitation_laser_wavelength 532 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 15 _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 R060065.rod _rod_data_source.block 3500000 _rod_database.code 1000402 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 9016164 COD http://www.crystallography.net/cod/9016164.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 163.3096 0.0000000E+00 163.7917 2.151031 164.2738 2.780121 164.7559 0.9638060 165.2380 0.1103820 165.7201 1.128876 166.2023 2.645538 166.6844 3.338928 167.1665 3.213684 167.6486 3.112701 168.1307 3.438446 168.6128 4.028229 169.0949 4.692963 169.5771 5.328125 170.0592 6.196686 170.5413 7.433868 171.0234 8.985535 171.5055 10.39182 171.9876 11.60080 172.4698 12.46335 172.9519 12.70114 173.4340 11.80710 173.9161 10.44724 174.3982 9.242249 174.8803 8.185699 175.3625 7.389526 175.8446 7.197571 176.3267 8.176117 176.8088 9.633453 177.2909 9.939880 177.7730 9.968353 178.2552 10.43289 178.7373 11.19473 179.2194 11.82516 179.7015 12.04156 180.1836 12.07468 180.6657 12.15497 181.1479 12.56567 181.6300 13.08600 182.1121 13.28058 182.5942 13.09988 183.0763 12.57446 183.5584 11.54721 184.0406 10.09341 184.5227 8.750183 185.0048 7.952698 185.4869 7.536102 185.9690 7.033356 186.4511 6.421539 186.9333 5.626465 187.4154 4.416351 187.8975 2.806366 188.3796 1.209930 188.8617 0.3236390 189.3438 1.685486 189.8260 2.295105 190.3081 1.871338 190.7902 0.8919680 191.2723 0.3296810 191.7544 0.1890260 192.2365 0.1862790 192.7187 0.2558900 193.2008 0.3541260 193.6829 7.4646004E-02 194.1650 0.6534730 194.6471 1.821136 195.1292 3.633057 195.6114 6.185730 196.0935 8.506165 196.5756 9.407745 197.0577 8.917114 197.5398 9.230591 198.0219 11.06384 198.5041 13.86539 198.9862 15.40903 199.4683 15.52646 199.9504 15.20633 200.4325 15.23529 200.9146 15.62015 201.3968 16.09430 201.8789 16.68552 202.3610 17.31384 202.8431 17.62457 203.3252 17.63925 203.8073 17.28464 204.2895 16.27872 204.7716 14.47662 205.2537 13.17679 205.7358 12.66922 206.2179 12.89993 206.7000 13.50348 207.1822 14.52283 207.6643 15.82809 208.1464 17.41583 208.6285 19.41559 209.1106 21.05432 209.5927 21.93237 210.0749 22.17813 210.5570 23.46347 211.0391 26.08578 211.5212 29.13837 212.0033 31.70282 212.4854 33.54163 212.9676 35.72305 213.4497 38.59183 213.9318 42.11578 214.4139 45.36349 214.8960 48.53259 215.3781 51.15323 215.8603 52.70337 216.3424 52.88138 216.8245 52.83463 217.3066 52.83517 217.7887 52.87894 218.2708 52.51846 218.7529 51.73428 219.2351 50.57324 219.7172 49.02573 220.1993 46.85767 220.6814 44.87134 221.1635 43.37238 221.6456 42.24710 222.1278 41.15088 222.6099 39.98950 223.0920 38.94766 223.5741 38.29068 224.0562 38.06104 224.5383 38.03421 225.0205 38.12314 225.5026 38.31793 225.9847 39.02356 226.4668 40.61838 226.9489 42.30960 227.4310 43.15567 227.9132 42.66803 228.3953 42.39719 228.8774 42.61926 229.3595 43.34494 229.8416 44.46460 230.3237 46.11551 230.8059 48.04657 231.2880 50.04944 231.7701 52.22385 232.2522 54.34460 232.7343 56.80902 233.2164 59.72668 233.6986 60.08939 234.1807 56.70917 234.6628 51.97488 235.1449 48.15588 235.6270 45.31699 236.1091 43.35541 236.5913 42.48938 237.0734 42.75226 237.5555 42.60272 238.0376 41.72894 238.5197 40.75522 239.0018 40.30270 239.4840 40.65128 239.9661 40.99011 240.4482 41.17218 240.9303 41.19980 241.4124 41.29523 241.8945 41.42700 242.3767 41.66098 242.8588 42.14691 243.3409 43.36832 243.8230 43.89230 244.3051 43.13806 244.7872 41.18008 245.2694 40.42319 245.7515 41.58942 246.2336 43.14359 246.7157 43.75473 247.1978 42.89758 247.6799 42.05273 248.1621 41.40686 248.6442 40.94467 249.1263 40.61868 249.6084 40.78229 250.0905 40.81992 250.5726 40.12756 251.0548 38.12811 251.5369 36.64795 252.0190 36.04355 252.5011 36.15240 252.9832 35.90164 253.4653 35.15485 253.9475 34.29376 254.4296 33.53625 254.9117 32.85764 255.3938 32.50082 255.8759 32.51871 256.3580 32.79742 256.8401 32.83807 257.3223 32.45325 257.8044 32.09827 258.2865 32.20715 258.7686 33.28003 259.2507 33.42007 259.7328 31.94180 260.2150 29.43390 260.6971 28.35226 261.1792 29.25296 261.6613 30.62103 262.1434 31.66150 262.6255 32.42108 263.1077 32.71179 263.5898 32.50577 264.0719 31.83527 264.5540 30.63071 265.0361 28.47632 265.5182 26.65659 266.0004 25.99777 266.4825 26.91464 266.9646 27.39508 267.4467 27.23517 267.9288 26.63226 268.4109 26.04749 268.8931 25.39066 269.3752 24.93726 269.8573 24.84207 270.3394 25.15735 270.8215 25.60046 271.3036 26.28931 271.7858 26.98328 272.2679 27.03864 272.7500 26.25146 273.2321 25.58856 273.7142 25.50525 274.1964 26.05792 274.6785 26.79077 275.1606 27.80902 275.6427 28.87415 276.1248 29.46039 276.6069 29.42413 277.0891 29.67328 277.5712 30.70154 278.0533 32.52252 278.5354 34.04126 279.0175 35.23248 279.4996 36.16656 279.9818 37.05157 280.4639 37.94183 280.9460 38.13580 281.4281 37.15851 281.9102 35.13922 282.3923 33.44672 282.8745 32.11169 283.3566 30.99164 283.8387 30.14270 284.3208 29.58130 284.8029 28.38300 285.2850 25.86896 285.7672 22.50903 286.2493 20.64532 286.7314 20.48914 287.2135 20.59680 287.6956 19.31329 288.1777 16.75562 288.6599 14.75366 289.1420 13.90015 289.6241 13.80865 290.1062 13.34167 290.5883 12.46765 291.0704 11.68811 291.5526 11.70001 292.0347 12.29236 292.5168 12.15918 292.9989 10.71698 293.4810 8.794128 293.9631 8.097107 294.4453 8.571594 294.9274 9.191345 295.4095 9.317444 295.8916 8.993774 296.3737 8.276001 296.8558 7.035522 297.3380 5.683228 297.8201 4.823364 298.3022 4.403015 298.7843 4.098022 299.2664 3.815186 299.7485 3.499634 300.2307 3.029785 300.7128 2.387695 301.1949 1.650818 301.6770 0.8916020 302.1591 0.1142580 302.6412 0.6830440 303.1234 1.614319 303.6055 2.516174 304.0876 3.262817 304.5697 3.868896 305.0518 4.031494 305.5339 2.988953 306.0161 1.289001 306.4982 0.1006470 306.9803 0.2760010 307.4624 1.039185 307.9445 1.802490 308.4266 2.557556 308.9088 2.917725 309.3909 2.334106 309.8730 1.245300 310.3551 0.2802120 310.8372 0.5894780 311.3193 1.064087 311.8015 0.6417850 312.2836 0.5651860 312.7657 1.538452 313.2478 1.633423 313.7299 1.231750 314.2120 0.6819460 314.6942 9.9547997E-02 315.1763 0.7898560 315.6584 1.223938 316.1405 1.433838 316.6226 1.496338 317.1047 1.057312 317.5869 0.7276000 318.0690 0.9884640 318.5511 2.260681 319.0332 3.517395 319.5153 4.274170 319.9974 4.729187 320.4796 5.320435 320.9617 6.690125 321.4438 7.836731 321.9259 8.166809 322.4080 7.288818 322.8901 6.571716 323.3723 6.067017 323.8544 5.965637 324.3365 6.543823 324.8186 9.039246 325.3007 11.11609 325.7828 11.85858 326.2650 10.93750 326.7471 10.43487 327.2292 10.86133 327.7113 11.66302 328.1934 12.31451 328.6755 11.98718 329.1577 12.37628 329.6398 14.08655 330.1219 17.11212 330.6040 19.42639 331.0861 20.75629 331.5682 21.56921 332.0504 22.11505 332.5325 21.86719 333.0146 22.15729 333.4967 23.22845 333.9788 24.93463 334.4609 26.55811 334.9431 27.94354 335.4252 29.48700 335.9073 31.50720 336.3894 34.55713 336.8715 36.57227 337.3536 37.02539 337.8358 36.78430 338.3179 37.75610 338.8000 40.25116 339.2821 43.11810 339.7642 45.98767 340.2463 48.84381 340.7285 51.59497 341.2105 53.98999 341.6927 56.65057 342.1748 60.51758 342.6569 65.75806 343.1390 70.93439 343.6211 75.52911 344.1032 79.65540 344.5854 83.81653 345.0675 87.96503 345.5496 92.00867 346.0317 96.17352 346.5138 100.3602 346.9959 103.0677 347.4781 103.8942 347.9602 103.1537 348.4423 101.6147 348.9244 99.26953 349.4065 95.75818 349.8886 90.54358 350.3708 83.94482 350.8529 76.76263 351.3350 68.86768 351.8171 61.21136 352.2992 55.49042 352.7813 51.33044 353.2635 47.10443 353.7456 41.32880 354.2277 35.16516 354.7098 30.25146 355.1919 26.73737 355.6740 24.00586 356.1562 21.87317 356.6383 20.14752 357.1204 18.46021 357.6025 16.40192 358.0846 14.49060 358.5667 13.20599 359.0489 12.49640 359.5310 11.95905 360.0131 11.47205 360.4952 10.90833 360.9773 10.13354 361.4594 8.694092 361.9416 7.529785 362.4237 7.392761 362.9058 8.017883 363.3879 8.439514 363.8700 8.144592 364.3521 7.586731 364.8343 6.999329 365.3164 6.322815 365.7985 5.747864 366.2806 5.436279 366.7627 5.265076 367.2448 5.052490 367.7270 4.651123 368.2091 4.373413 368.6912 4.283203 369.1733 4.353699 369.6554 4.565491 370.1375 5.021301 370.6197 5.478394 371.1018 5.812012 371.5839 6.302429 372.0660 6.338440 372.5481 5.659607 373.0302 4.349609 373.5124 3.239929 373.9945 2.190735 374.4766 1.497070 374.9587 1.449280 375.4408 2.467468 375.9229 2.851929 376.4051 2.263428 376.8872 1.204285 377.3693 0.7130130 377.8514 0.7987060 378.3335 1.453491 378.8156 2.967651 379.2978 5.387329 379.7799 6.923523 380.2620 7.497681 380.7441 7.485901 381.2262 6.981689 381.7083 6.023865 382.1905 5.951721 382.6726 7.622742 383.1547 10.22656 383.6368 11.18005 384.1189 10.46381 384.6010 9.740173 385.0832 10.62897 385.5653 12.57349 386.0474 14.00140 386.5295 14.47314 387.0116 14.62976 387.4937 15.17053 387.9759 16.06763 388.4580 17.22284 388.9401 18.53906 389.4222 20.10779 389.9043 22.13348 390.3864 24.69672 390.8686 27.27893 391.3507 29.44519 391.8328 31.41528 392.3149 33.47717 392.7970 36.15948 393.2791 38.59039 393.7613 40.12067 394.2434 40.86499 394.7255 41.59253 395.2076 42.83405 395.6897 44.06311 396.1718 44.84790 396.6540 44.56189 397.1361 44.66589 397.6182 45.80798 398.1003 47.58118 398.5824 49.06354 399.0645 50.32617 399.5467 51.07092 400.0288 50.99652 400.5109 49.64490 400.9930 49.01337 401.4751 49.88818 401.9572 51.02777 402.4394 51.15723 402.9215 49.78052 403.4036 48.20477 403.8857 46.51788 404.3678 44.76202 404.8499 43.41516 405.3321 42.76147 405.8142 42.04474 406.2963 40.74298 406.7784 38.74817 407.2605 36.61542 407.7426 34.32935 408.2248 31.89954 408.7069 29.29596 409.1890 26.55798 409.6711 23.84705 410.1532 21.15143 410.6353 18.49414 411.1175 16.14709 411.5996 14.06128 412.0817 12.28821 412.5638 10.99664 413.0459 10.12659 413.5280 9.345398 414.0102 8.744141 414.4923 8.003418 414.9744 6.432678 415.4565 4.176636 415.9386 2.027649 416.4207 0.3828130 416.9029 0.8327030 417.3850 1.703003 417.8671 2.227844 418.3492 2.467651 418.8313 2.275818 419.3134 1.860535 419.7956 1.550049 420.2777 1.872864 420.7598 2.001709 421.2419 1.338989 421.7240 7.5072996E-02 422.2061 1.321594 422.6883 1.808105 423.1704 2.175964 423.6525 2.898682 424.1346 4.502075 424.6167 5.847168 425.0988 6.564575 425.5810 6.879517 426.0631 7.369019 426.5452 8.169800 427.0273 9.021667 427.5094 9.948303 427.9915 11.06421 428.4737 11.59302 428.9558 10.81927 429.4379 10.20862 429.9200 11.42896 430.4021 15.17200 430.8842 18.62988 431.3664 21.17493 431.8485 23.11066 432.3306 25.70087 432.8127 29.08350 433.2948 32.48730 433.7769 35.32080 434.2591 37.63495 434.7412 40.30634 435.2233 43.43774 435.7054 46.68939 436.1875 49.47314 436.6696 51.91656 437.1518 54.79803 437.6339 58.82629 438.1160 63.25531 438.5981 66.52069 439.0802 68.74707 439.5623 71.37427 440.0444 75.60480 440.5266 80.82507 441.0087 86.31213 441.4908 91.93396 441.9729 97.77808 442.4550 103.4407 442.9371 109.4029 443.4193 116.6335 443.9014 127.1801 444.3835 137.6818 444.8656 146.1310 445.3477 152.3809 445.8298 158.4138 446.3120 165.0657 446.7941 171.5704 447.2762 177.2552 447.7583 183.9036 448.2404 187.5668 448.7225 187.5654 449.2047 184.3012 449.6868 178.8417 450.1689 170.9158 450.6510 161.0563 451.1331 149.2008 451.6152 134.8942 452.0974 120.9887 452.5795 107.2778 453.0616 94.23346 453.5437 81.78503 454.0258 69.91162 454.5079 59.55237 454.9901 51.04401 455.4722 44.08411 455.9543 37.63867 456.4364 31.73254 456.9185 26.38025 457.4006 21.25049 457.8828 16.63898 458.3649 13.64423 458.8470 12.53186 459.3291 11.88934 459.8112 10.14954 460.2933 7.738464 460.7755 5.634583 461.2576 4.414490 461.7397 3.449219 462.2218 2.096802 462.7039 0.4531250 463.1860 1.000488 463.6682 2.149048 464.1503 2.921875 464.6324 3.147400 465.1145 2.579590 465.5966 2.197571 466.0787 2.471985 466.5609 3.080139 467.0430 3.606628 467.5251 4.560425 468.0072 4.816101 468.4893 3.620789 468.9714 1.109680 469.4536 0.3439330 469.9357 0.2003170 470.4178 0.8078610 470.8999 0.4091800 471.3820 1.469177 471.8641 3.132813 472.3463 4.569580 472.8284 5.786499 473.3105 6.816956 473.7926 7.638916 474.2747 8.356201 474.7568 8.938232 475.2390 9.399841 475.7211 9.570801 476.2032 9.404114 476.6853 9.933716 477.1674 12.50342 477.6495 16.42645 478.1317 19.56531 478.6138 21.54340 479.0959 23.16901 479.5780 24.97925 480.0601 27.06641 480.5422 29.73389 481.0244 33.99542 481.5065 38.27130 481.9886 40.87091 482.4707 42.05237 482.9528 43.86237 483.4349 47.78424 483.9171 52.44879 484.3992 56.81500 484.8813 60.58789 485.3634 64.40643 485.8455 68.08960 486.3276 71.95282 486.8098 76.44849 487.2919 82.29279 487.7740 88.07056 488.2561 93.34467 488.7382 98.19348 489.2203 103.2697 489.7025 108.4137 490.1846 113.9302 490.6667 120.2242 491.1488 127.5373 491.6309 134.0074 492.1130 139.4561 492.5952 144.2745 493.0773 149.2910 493.5594 154.5236 494.0415 159.2839 494.5236 163.1656 495.0057 166.5754 495.4879 170.7171 495.9700 175.5195 496.4521 180.1807 496.9342 183.9143 497.4163 187.2230 497.8984 190.8564 498.3806 195.0367 498.8627 199.1075 499.3448 202.5955 499.8269 205.6920 500.3090 208.7069 500.7911 211.9996 501.2733 214.9799 501.7554 217.6561 502.2375 219.9046 502.7196 221.1674 503.2017 221.1543 503.6838 220.2566 504.1660 218.6909 504.6481 216.5668 505.1302 213.4457 505.6123 209.3308 506.0944 204.2092 506.5765 197.9799 507.0587 190.1701 507.5408 182.5597 508.0229 175.5526 508.5050 168.8829 508.9871 161.0869 509.4692 151.9992 509.9514 142.9762 510.4335 134.8421 510.9156 127.4079 511.3977 119.9780 511.8798 112.4942 512.3619 105.2142 512.8441 98.19092 513.3262 91.49451 513.8083 85.27441 514.2904 79.54456 514.7725 74.34161 515.2546 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