#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:41:26 +0300 (Thu, 07 Jun 2018) $ #$Revision: 924 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000397.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_1000397 loop_ _publ_author_name 'Nagai, T.' 'Hattori, T.' 'Yamanaka, T.' _publ_section_title ; Compression mechanism of brucite: An investigation by the structural refinement under pressure Sample: P = .6 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 760 _journal_page_last 764 _journal_volume 85 _journal_year 2000 _chemical_compound_source R050455 _chemical_formula_sum 'H2 Mg O2' _chemical_name_mineral Brucite _space_group_IT_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 3.1264 _cell_length_b 3.1264 _cell_length_c 4.7315 _cell_volume 40.051 _diffrn_ambient_pressure 6e+05 _exptl_crystal_density_diffrn 2.334 _cod_original_formula_sum 'Mg H2 O2' _cod_database_code 9002348 _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 R050455.rod _rod_data_source.block 3500000 _rod_database.code 1000397 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 9002348 COD http://www.crystallography.net/cod/9002348.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 159.9505 0.0000000E+00 160.4326 0.9359740 160.9147 2.582764 161.3969 3.693359 161.8790 3.426819 162.3611 2.805664 162.8432 2.153625 163.3253 1.309509 163.8074 0.8466800 164.2896 1.503235 164.7717 3.165344 165.2538 3.913574 165.7359 3.046143 166.2180 1.858582 166.7001 1.090942 167.1823 1.132202 167.6644 1.039734 168.1465 0.8656010 168.6286 0.2786250 169.1107 0.1010130 169.5928 0.2702030 170.0750 6.2927000E-02 170.5571 0.5119630 171.0392 1.970764 171.5213 3.235168 172.0034 3.201660 172.4855 2.106140 172.9677 0.9536740 173.4498 0.2587280 173.9319 5.5785999E-02 174.4140 4.4861000E-02 174.8961 0.5745850 175.3782 1.175598 175.8604 0.4052730 176.3425 1.254944 176.8246 2.189697 177.3067 2.446655 177.7888 3.2410000E-02 178.2709 1.068604 178.7531 0.7467040 179.2352 0.3626710 179.7173 1.958862 180.1994 0.1027830 180.6815 1.456238 181.1636 1.566589 181.6458 2.336792 182.1279 1.671692 182.6100 1.447449 183.0921 2.655762 183.5742 3.068848 184.0563 2.233704 184.5385 3.036560 185.0206 0.9083860 185.5027 1.351501 185.9848 2.903992 186.4669 2.135864 186.9490 2.962341 187.4312 3.181396 187.9133 2.697205 188.3954 3.631958 188.8775 3.776794 189.3596 3.198120 189.8417 2.553955 190.3239 1.858032 190.8060 1.246521 191.2881 1.623230 191.7702 3.180054 192.2523 4.959961 192.7344 5.635864 193.2166 5.213684 193.6987 4.954346 194.1808 5.221497 194.6629 5.910461 195.1450 7.201233 195.6271 9.520569 196.1093 11.78101 196.5914 11.72742 197.0735 9.012390 197.5556 7.229736 198.0377 8.507874 198.5198 12.89008 199.0020 15.22205 199.4841 15.10010 199.9662 13.62103 200.4483 12.20581 200.9304 10.70172 201.4125 10.13660 201.8947 11.40857 202.3768 14.73425 202.8589 17.18811 203.3410 18.83380 203.8231 19.51849 204.3052 18.53326 204.7874 15.41205 205.2695 12.61182 205.7516 11.47864 206.2337 12.35229 206.7158 12.53101 207.1979 11.75830 207.6801 10.51367 208.1622 9.829712 208.6443 9.860718 209.1264 9.970459 209.6085 9.844116 210.0906 9.399536 210.5728 9.099854 211.0549 8.968262 211.5370 8.975586 212.0191 9.149658 212.5012 9.713623 212.9833 9.936768 213.4655 9.403687 213.9476 7.923828 214.4297 6.358765 214.9118 4.429932 215.3939 2.588379 215.8760 2.038818 216.3581 3.241455 216.8403 4.784180 217.3224 6.023315 217.8045 6.966309 218.2866 7.608643 218.7687 7.818604 219.2508 7.743530 219.7330 7.836670 220.2151 8.310425 220.6972 8.497070 221.1793 7.939819 221.6614 6.150757 222.1435 4.882202 222.6257 4.271118 223.1078 4.151001 223.5899 4.113525 224.0720 4.333618 224.5541 4.373779 225.0362 4.040894 225.5184 3.257935 226.0005 2.315918 226.4826 1.075073 226.9647 0.2681880 227.4468 1.140625 227.9289 1.282593 228.4111 1.241699 228.8932 1.239868 229.3753 1.180542 229.8574 1.382935 230.3395 2.007690 230.8216 2.852295 231.3038 3.390015 231.7859 3.705811 232.2680 3.607788 232.7501 2.983398 233.2322 1.710938 233.7143 0.2318120 234.1965 1.946655 234.6786 4.271851 235.1607 5.148804 235.6428 3.321777 236.1249 1.836792 236.6070 2.193359 237.0892 5.700439 237.5713 8.088867 238.0534 9.007935 238.5355 8.895630 239.0176 8.711914 239.4997 8.174805 239.9819 7.977051 240.4640 8.507324 240.9461 10.29797 241.4282 11.57117 241.9103 12.22327 242.3924 12.40283 242.8746 12.41016 243.3567 12.08020 243.8388 11.85779 244.3209 11.96606 244.8030 12.59216 245.2851 13.02283 245.7673 12.88733 246.2494 12.72546 246.7315 13.86438 247.2136 17.37598 247.6957 20.50024 248.1778 22.03015 248.6600 21.22192 249.1421 21.02051 249.6242 21.46460 250.1063 22.48572 250.5884 24.13831 251.0705 27.26758 251.5527 29.54736 252.0348 29.57373 252.5169 25.94507 252.9990 25.37793 253.4811 29.29956 253.9632 35.34741 254.4454 39.23767 254.9275 40.08765 255.4096 40.50073 255.8917 41.16638 256.3738 41.94519 256.8560 43.71887 257.3381 47.07422 257.8202 50.94775 258.3023 53.57922 258.7844 54.02649 259.2665 55.23950 259.7487 58.37183 260.2308 63.76685 260.7129 68.54675 261.1950 72.36658 261.6771 75.91833 262.1592 80.06494 262.6414 84.71667 263.1235 90.13708 263.6056 96.75867 264.0877 104.8300 264.5698 111.0022 265.0519 114.3773 265.5341 117.0624 266.0162 121.7125 266.4983 128.8960 266.9804 136.1923 267.4625 143.0610 267.9446 149.4509 268.4268 156.1017 268.9089 162.8521 269.3910 169.8958 269.8731 177.4708 270.3552 185.5253 270.8373 194.1582 271.3195 203.7300 271.8016 214.0493 272.2837 223.3521 272.7658 231.2351 273.2479 239.2665 273.7300 249.6920 274.2122 263.1770 274.6943 274.6179 275.1764 282.4529 275.6585 287.3953 276.1406 293.5322 276.6227 301.5157 277.1049 308.5925 277.5870 312.8643 278.0691 314.3601 278.5512 312.7117 279.0333 307.5193 279.5154 299.3228 279.9976 289.9030 280.4797 279.2841 280.9618 267.1451 281.4439 252.2931 281.9260 234.7450 282.4081 218.1709 282.8903 203.2997 283.3724 189.3453 283.8545 173.8370 284.3366 156.4918 284.8187 140.4645 285.3008 128.1516 285.7830 119.2860 286.2651 111.7930 286.7472 105.7395 287.2293 100.3744 287.7114 94.16760 288.1935 87.09949 288.6757 80.27893 289.1578 74.40295 289.6399 69.35059 290.1220 64.75146 290.6041 60.57397 291.0862 56.91455 291.5684 53.82312 292.0505 51.24072 292.5326 49.25842 293.0147 48.72400 293.4968 48.85071 293.9789 46.90735 294.4611 42.59998 294.9432 37.72546 295.4253 34.28711 295.9074 32.06958 296.3895 30.18225 296.8716 28.30103 297.3538 26.47949 297.8359 24.84607 298.3180 23.40063 298.8001 21.99316 299.2822 20.60974 299.7643 19.15027 300.2465 17.32593 300.7286 14.34338 301.2107 11.40686 301.6928 10.46936 302.1749 11.42676 302.6570 12.62720 303.1392 13.13477 303.6213 12.94019 304.1034 11.93982 304.5855 9.641235 305.0676 7.074585 305.5497 4.908081 306.0319 3.232544 306.5140 2.421875 306.9961 3.625244 307.4782 5.503662 307.9603 6.406128 308.4424 5.597412 308.9246 4.354736 309.4067 3.432129 309.8888 2.820313 310.3709 2.509644 310.8530 2.906982 311.3351 3.365356 311.8173 3.242798 312.2994 2.247314 312.7815 1.274658 313.2636 0.8951420 313.7457 0.9135740 314.2278 0.9871830 314.7100 0.7357180 315.1921 0.6840820 315.6742 1.380859 316.1563 3.072266 316.6384 4.328857 317.1205 3.924561 317.6027 2.884155 318.0848 2.502686 318.5669 3.753296 319.0490 5.225952 319.5311 6.270508 320.0132 6.826050 320.4954 7.696655 320.9775 10.09631 321.4596 12.42004 321.9417 13.25476 322.4238 10.12231 322.9059 7.740967 323.3881 7.861694 323.8702 10.32007 324.3523 11.73108 324.8344 9.983765 325.3165 7.967041 325.7986 7.364990 326.2808 10.56384 326.7629 12.62231 327.2450 12.73840 327.7271 11.41663 328.2092 10.49731 328.6913 9.869263 329.1735 9.675659 329.6556 10.07678 330.1377 11.98511 330.6198 12.78040 331.1019 11.93152 331.5840 10.10339 332.0662 8.421631 332.5483 5.951172 333.0304 5.107178 333.5125 7.333740 333.9946 13.75024 334.4767 16.72058 334.9589 14.45239 335.4410 10.44556 335.9231 9.392578 336.4052 12.69824 336.8873 15.26575 337.3694 15.65198 337.8516 14.00903 338.3336 12.90967 338.8158 12.60339 339.2979 12.35754 339.7800 11.16663 340.2621 8.733398 340.7442 7.766846 341.2263 9.311157 341.7085 12.38513 342.1906 13.42371 342.6727 12.18237 343.1548 10.52905 343.6369 9.696655 344.1190 9.634155 344.6012 9.670898 345.0833 9.855469 345.5654 9.839233 346.0475 8.584961 346.5296 6.194214 347.0117 4.390869 347.4939 4.443970 347.9760 5.835693 348.4581 7.213745 348.9402 8.630859 349.4223 9.333740 349.9044 7.547485 350.3866 4.134766 350.8687 2.043945 351.3508 3.699707 351.8329 6.849121 352.3150 7.957397 352.7971 7.068359 353.2793 5.573120 353.7614 3.747437 354.2435 2.193604 354.7256 2.020386 355.2077 4.590942 355.6898 7.324097 356.1720 7.715942 356.6541 6.204590 357.1362 4.710938 357.6183 4.412842 358.1004 4.578613 358.5826 4.494019 359.0647 3.829102 359.5468 3.405884 360.0289 3.862305 360.5110 4.858643 360.9931 5.752808 361.4753 6.707764 361.9574 7.153442 362.4395 6.414917 362.9216 4.119019 363.4037 2.718872 363.8858 4.221191 364.3680 6.497437 364.8501 7.311157 365.3322 4.214600 365.8143 1.654663 366.2964 1.020630 366.7785 2.293091 367.2607 3.199219 367.7428 2.867920 368.2249 2.570313 368.7070 3.104370 369.1891 6.076050 369.6712 7.722412 370.1534 7.266479 370.6355 5.382202 371.1176 4.176514 371.5997 3.794312 372.0818 3.855103 372.5639 4.318237 373.0461 5.477051 373.5282 5.909546 374.0103 5.227661 374.4924 4.154419 374.9745 3.985840 375.4566 5.228760 375.9388 5.728394 376.4209 4.457642 376.9030 1.605591 377.3851 0.4600830 377.8672 1.378052 378.3493 2.918701 378.8315 3.971924 379.3136 4.576660 379.7957 4.274170 380.2778 2.789429 380.7599 0.5762940 381.2420 1.647583 381.7242 3.855713 382.2063 5.274292 382.6884 4.971069 383.1705 3.417847 383.6526 2.159912 384.1347 1.341797 384.6169 0.9487300 385.0990 1.318970 385.5811 2.209473 386.0632 2.784668 386.5453 2.388794 387.0274 1.579590 387.5096 1.085083 387.9917 0.9106450 388.4738 0.8332520 388.9559 0.5251460 389.4380 0.2397460 389.9201 0.3612060 390.4023 1.514648 390.8844 2.489502 391.3665 2.419922 391.8486 1.468384 392.3307 0.2541500 392.8128 1.508301 393.2950 3.030396 393.7771 3.688110 394.2592 3.031250 394.7413 2.393311 395.2234 2.159790 395.7055 2.193848 396.1877 2.294800 396.6698 1.789185 397.1519 1.933228 397.6340 3.505737 398.1161 6.787109 398.5982 9.153076 399.0804 10.23950 399.5625 10.49573 400.0446 10.19141 400.5267 8.373779 401.0088 7.485840 401.4909 8.211426 401.9731 10.09070 402.4552 11.01147 402.9373 9.802856 403.4194 9.566040 403.9015 12.28687 404.3836 19.25098 404.8658 23.84888 405.3479 25.30847 405.8300 25.35059 406.3121 26.70947 406.7942 29.64172 407.2763 31.92212 407.7585 32.42065 408.2406 31.60303 408.7227 32.24182 409.2048 34.42749 409.6869 37.10547 410.1690 39.72913 410.6512 42.13757 411.1333 43.52832 411.6154 43.43982 412.0975 42.86279 412.5796 42.92261 413.0617 43.70386 413.5439 45.57983 414.0260 49.84729 414.5081 54.96826 414.9902 58.78186 415.4723 61.13611 415.9544 62.52087 416.4366 62.38123 416.9187 61.71533 417.4008 62.01001 417.8829 64.51257 418.3650 67.59106 418.8471 69.95581 419.3293 71.82874 419.8114 74.78821 420.2935 80.02039 420.7756 86.24011 421.2577 92.38525 421.7398 97.86914 422.2220 104.2876 422.7041 112.5137 423.1862 121.8682 423.6683 131.1425 424.1504 140.3732 424.6325 149.4767 425.1147 157.6016 425.5968 164.3781 426.0789 174.6342 426.5610 190.5748 427.0431 207.9982 427.5252 223.1318 428.0074 234.2684 428.4895 247.1464 428.9716 262.6759 429.4537 280.0492 429.9358 296.4828 430.4179 311.6133 430.9001 326.8632 431.3822 342.8446 431.8643 359.5658 432.3464 376.0625 432.8285 392.0341 433.3106 408.7651 433.7928 427.8309 434.2749 449.1372 434.7570 471.9362 435.2391 496.0808 435.7212 521.5131 436.2033 548.1018 436.6855 575.6702 437.1676 604.7097 437.6497 635.8318 438.1318 668.5228 438.6139 702.4662 439.0960 738.0851 439.5782 772.7197 440.0603 805.4023 440.5424 835.7183 441.0245 862.2970 441.5066 886.5266 441.9887 905.5039 442.4709 919.6094 442.9530 928.4482 443.4351 925.0923 443.9172 904.1616 444.3993 871.6606 444.8814 832.0510 445.3636 782.5807 445.8457 730.3959 446.3278 674.0067 446.8099 615.8152 447.2920 560.1921 447.7741 506.3654 448.2563 455.6165 448.7384 409.1055 449.2205 366.4004 449.7026 328.1736 450.1847 295.1711 450.6668 266.2635 451.1490 240.7908 451.6311 218.9978 452.1132 199.5187 452.5953 182.0062 453.0774 166.6533 453.5595 153.4662 454.0417 142.5570 454.5238 132.2705 455.0059 120.9147 455.4880 109.1415 455.9701 100.1482 456.4522 94.27478 456.9344 89.81677 457.4165 85.48450 457.8986 81.11816 458.3807 76.35950 458.8628 70.70935 459.3449 64.98926 459.8271 59.76868 460.3092 55.14880 460.7913 51.45496 461.2734 49.31750 461.7555 47.93384 462.2376 46.79797 462.7198 46.00586 463.2019 44.70142 463.6840 42.18945 464.1661 39.12268 464.6482 36.24451 465.1303 33.32251 465.6125 30.87463 466.0946 29.68042 466.5767 29.51685 467.0588 28.13599 467.5409 23.89404 468.0230 19.71143 468.5052 16.98975 468.9873 16.68750 469.4694 15.34827 469.9515 12.03552 470.4336 8.521362 470.9157 7.729004 471.3979 10.78931 471.8800 12.72632 472.3621 12.04089 472.8442 9.268066 473.3263 6.792114 473.8084 4.618652 474.2906 2.671875 474.7727 0.6329350 475.2548 1.316650 475.7369 2.135376 476.2190 1.587158 476.7011 0.4796140 477.1833 0.2905270 477.6654 0.8403320 478.1475 1.502808 478.6296 2.875854 479.1117 4.113770 479.5938 4.152222 480.0760 3.147217 480.5581 2.140137 481.0402 1.755371 481.5223 1.603516 482.0044 1.300293 482.4865 0.5726320 482.9687 0.2845460 483.4508 1.211182 483.9329 2.634399 484.4150 3.509277 484.8971 3.067871 485.3792 2.683960 485.8614 2.503540 486.3435 2.546021 486.8256 3.288818 487.3077 5.341309 487.7898 7.363525 488.2719 8.528076 488.7541 8.319336 489.2362 8.905273 489.7183 10.57361 490.2004 12.76843 490.6825 14.57141 491.1646 15.74463 491.6468 16.65137 492.1289 17.31750 492.6110 17.83826 493.0931 18.63977 493.5752 19.72156 494.0573 20.66296 494.5395 21.42041 495.0216 21.93677 495.5037 21.64246 495.9858 20.17334 496.4679 18.52100 496.9500 17.76794 497.4322 17.72620 497.9143 18.03247 498.3964 18.65039 498.8785 19.53394 499.3606 20.93469 499.8427 22.61267 500.3249 23.61377 500.8070 23.31213 501.2891 22.66650 501.7712 21.97083 502.2533 20.89441 502.7354 20.22339 503.2176 20.50012 503.6997 21.02039 504.1818 21.07397 504.6639 20.53430 505.1460 19.69690 505.6281 18.45605 506.1103 16.94177 506.5924 15.71545 507.0745 14.78638 507.5566 14.06409 508.0387 13.84021 508.5208 14.02991 509.0030 12.52698 509.4851 8.981689 509.9672 5.724731 510.4493 5.967041 510.9314 8.699585 511.4135 10.38330 511.8957 9.752319 512.3778 8.404419 512.8599 8.483887 513.3420 9.445313 513.8242 9.660034 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