#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:38:00 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1199 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000613.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_1000613 loop_ _publ_author_name 'Hejny, C.' 'Miletich, R.' 'Jasser, A.' 'Schouwink, P.' 'Crichton, W.' 'Kahlenberg, V.' _publ_section_title ; Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 0.0001 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 1749 _journal_page_last 1763 _journal_paper_doi 10.2138/am.2012.4175 _journal_volume 97 _journal_year 2012 _chemical_compound_source '2 San Benito, California, USA' _chemical_formula_sum 'Ba O9 Si3 Ti' _chemical_name_mineral Benitoite _space_group_IT_number 188 _symmetry_space_group_name_Hall 'P -6c 2' _symmetry_space_group_name_H-M 'P -6 c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 6.6430 _cell_length_b 6.6430 _cell_length_c 9.7660 _cell_volume 373.229 _exptl_crystal_density_diffrn 3.679 _cod_original_formula_sum 'Ba Ti Si3 O9' _cod_database_code 9014388 _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 R050332.rod _rod_data_source.block 3500000 _rod_database.code 1000613 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 9014388 COD http://www.crystallography.net/cod/9014388.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 106.9869 0.0000000E+00 107.4691 3.3310000E-02 107.9512 3.4660000E-02 108.4333 0.3427310 108.9154 0.9097860 109.3975 1.840759 109.8796 3.163208 110.3617 4.373894 110.8439 5.404709 111.3260 6.399578 111.8081 7.355190 112.2902 8.275574 112.7723 9.218151 113.2544 10.27076 113.7366 11.57598 114.2187 12.84806 114.7008 13.86173 115.1829 14.77751 115.6650 15.79290 116.1471 16.99616 116.6293 18.33981 117.1114 19.73173 117.5935 21.26934 118.0756 22.91234 118.5577 24.42077 119.0398 25.96888 119.5220 27.83939 120.0041 30.20254 120.4862 32.65696 120.9683 34.81792 121.4504 36.36504 121.9325 36.84432 122.4147 36.41251 122.8968 34.97829 123.3789 32.69009 123.8610 28.78516 124.3431 24.30095 124.8252 20.14619 125.3074 16.55677 125.7895 13.49909 126.2716 10.95438 126.7537 9.151814 127.2358 7.529934 127.7179 5.731169 128.2001 3.995556 128.6822 2.647123 129.1643 1.939018 129.6464 1.814894 130.1285 1.583614 130.6106 1.105345 131.0928 0.6456490 131.5749 0.2604390 132.0570 5.3844001E-02 132.5391 0.3195210 133.0212 0.5475650 133.5033 0.7246550 133.9855 0.9653950 134.4676 1.458458 134.9497 1.854610 135.4318 1.914587 135.9139 1.634785 136.3960 1.225004 136.8782 0.9287360 137.3603 0.7855030 137.8424 0.5182880 138.3245 8.7299999E-03 138.8066 0.6070190 139.2887 1.210484 139.7709 1.777233 140.2530 2.351814 140.7351 3.043819 141.2172 3.853601 141.6993 4.682148 142.1814 5.521637 142.6636 6.347609 143.1457 7.061716 143.6278 7.543859 144.1099 8.010956 144.5920 8.680206 145.0741 9.546883 145.5563 10.42153 146.0384 11.15033 146.5205 11.72473 147.0026 12.21492 147.4847 12.32508 147.9668 12.55729 148.4490 13.27929 148.9311 14.54137 149.4132 16.02670 149.8953 17.21150 150.3774 17.78971 150.8595 18.72772 151.3417 20.25449 151.8238 22.00624 152.3059 23.71043 152.7880 25.25021 153.2701 26.70049 153.7522 28.22461 154.2344 29.81744 154.7165 31.49557 155.1986 33.20452 155.6807 35.01546 156.1628 37.00221 156.6449 39.18908 157.1271 41.59418 157.6092 44.32765 158.0913 47.71550 158.5734 51.02027 159.0555 54.23180 159.5376 57.22769 160.0198 59.76545 160.5019 61.85987 160.9840 63.20087 161.4661 63.19924 161.9482 62.17405 162.4303 59.62524 162.9125 54.77107 163.3946 47.69036 163.8767 40.03024 164.3588 32.10220 164.8409 24.50336 165.3230 18.03755 165.8052 12.95964 166.2873 9.009205 166.7694 6.126766 167.2515 4.533566 167.7336 3.235397 168.2157 1.567539 168.6979 7.1198002E-02 169.1800 1.148804 169.6621 1.310940 170.1442 0.8588710 170.6263 0.6481060 171.1084 0.8550380 171.5906 1.033672 172.0727 1.084644 172.5548 1.015663 173.0369 0.8421290 173.5190 0.5746040 174.0011 0.2102280 174.4833 0.2741320 174.9654 1.023514 175.4475 1.763489 175.9296 2.316624 176.4117 2.817474 176.8938 3.515419 177.3760 4.604477 177.8581 6.092430 178.3402 7.662216 178.8223 8.957184 179.3044 10.64995 179.7865 12.98822 180.2687 15.94120 180.7508 19.39458 181.2329 23.30442 181.7150 27.74829 182.1971 31.81848 182.6792 35.69953 183.1614 39.12617 183.6435 41.95794 184.1256 44.17825 184.6077 45.79782 185.0898 46.62265 185.5719 46.60196 186.0540 47.20573 186.5362 48.64729 187.0183 50.61312 187.5004 52.79070 187.9825 55.13841 188.4646 57.85851 188.9467 61.30999 189.4289 65.34737 189.9110 69.55130 190.3931 73.66496 190.8752 77.93963 191.3573 82.87209 191.8394 88.63256 192.3216 94.66184 192.8037 100.4536 193.2858 106.1627 193.7679 112.2111 194.2500 118.6499 194.7321 125.5346 195.2143 133.1561 195.6964 141.4882 196.1785 150.7319 196.6606 160.8814 197.1427 171.8366 197.6248 183.3472 198.1070 195.5583 198.5891 208.3481 199.0712 220.6124 199.5533 233.7819 200.0354 244.5435 200.5175 253.3617 200.9997 259.0225 201.4818 258.9253 201.9639 250.0962 202.4460 232.3238 202.9281 215.0694 203.4102 196.1212 203.8924 179.9841 204.3745 167.9887 204.8566 160.0337 205.3387 155.8155 205.8208 155.2513 206.3029 158.6223 206.7851 163.2295 207.2672 168.8444 207.7493 175.7253 208.2314 184.4485 208.7135 194.6539 209.1956 205.2682 209.6778 215.2361 210.1599 224.2825 210.6420 234.8899 211.1241 247.3890 211.6062 260.7562 212.0883 274.4717 212.5705 288.4964 213.0526 303.2962 213.5347 319.6028 214.0168 337.6691 214.4989 354.1021 214.9810 369.1517 215.4632 382.6118 215.9453 394.8627 216.4274 405.7680 216.9095 414.1024 217.3916 419.3033 217.8737 420.6959 218.3559 416.6003 218.8380 406.7367 219.3201 391.5093 219.8022 369.9327 220.2843 341.9493 220.7664 311.7014 221.2486 281.1673 221.7307 250.7562 222.2128 223.3212 222.6949 199.2054 223.1770 178.2422 223.6591 160.5621 224.1413 146.2373 224.6234 134.4698 225.1055 125.5959 225.5876 118.9482 226.0697 113.7084 226.5518 109.9667 227.0340 107.3778 227.5161 105.5197 227.9982 104.4037 228.4803 104.0566 228.9624 104.8480 229.4445 106.3111 229.9267 107.9825 230.4088 109.9121 230.8909 111.7738 231.3730 113.3842 231.8551 115.6807 232.3372 115.1616 232.8194 109.9808 233.3015 101.6093 233.7836 91.11553 234.2657 78.34333 234.7478 64.64756 235.2299 53.03667 235.7121 43.71630 236.1942 36.21306 236.6763 30.45889 237.1584 26.04253 237.6405 22.63024 238.1227 20.12234 238.6048 18.36143 239.0869 16.93853 239.5690 15.90654 240.0511 15.11594 240.5332 14.45019 241.0154 14.03545 241.4975 14.03798 241.9796 14.52727 242.4617 15.35062 242.9438 16.11595 243.4259 16.62132 243.9081 17.37539 244.3902 18.46314 244.8723 19.78519 245.3544 21.24627 245.8365 22.81956 246.3186 24.52755 246.8007 26.45074 247.2829 28.85886 247.7650 31.06162 248.2471 32.89264 248.7292 34.61201 249.2113 36.41684 249.6934 38.37492 250.1756 40.47279 250.6577 42.71026 251.1398 45.36467 251.6219 47.74725 252.1040 49.36528 252.5861 50.97580 253.0683 53.31880 253.5504 56.56304 254.0325 60.24738 254.5146 63.62725 254.9967 66.35867 255.4788 69.45086 255.9610 73.05445 256.4431 76.87070 256.9252 80.67382 257.4073 84.42232 257.8894 88.19492 258.3716 92.08471 258.8537 96.08599 259.3358 100.2684 259.8179 104.6751 260.3000 109.2622 260.7821 114.1265 261.2643 119.2658 261.7464 124.3459 262.2285 129.1256 262.7106 133.6577 263.1927 137.1971 263.6748 139.5471 264.1570 140.9949 264.6391 141.9869 265.1212 142.5260 265.6033 141.8241 266.0854 139.0172 266.5675 133.9111 267.0497 128.2393 267.5318 121.8626 268.0139 115.0795 268.4960 108.0161 268.9781 100.7159 269.4602 93.34451 269.9424 85.92764 270.4245 78.55578 270.9066 71.58320 271.3887 64.78173 271.8708 58.54265 272.3529 53.33446 272.8351 49.09299 273.3172 45.18035 273.7993 41.16221 274.2814 37.22709 274.7635 33.80441 275.2456 31.03086 275.7278 28.64950 276.2099 26.67115 276.6920 25.03717 277.1741 23.21824 277.6562 20.77218 278.1383 18.13429 278.6204 16.18769 279.1025 15.10785 279.5847 14.29404 280.0668 13.36991 280.5489 12.36230 281.0310 11.47471 281.5131 10.85481 281.9952 10.31026 282.4774 9.547901 282.9595 8.526842 283.4416 7.534437 283.9237 6.765240 284.4058 6.176500 284.8879 5.573002 285.3701 4.882956 285.8522 4.208054 286.3343 3.628813 286.8164 3.142227 287.2985 2.759697 287.7806 2.552984 288.2628 2.463047 288.7449 2.300745 289.2270 2.029200 289.7091 1.696653 290.1912 1.302366 290.6733 0.8719860 291.1555 0.4912360 291.6376 0.2036820 292.1197 3.4709999E-03 292.6018 0.1703010 293.0839 0.3087100 293.5660 0.3737300 294.0482 0.2367230 294.5303 1.4231000E-02 295.0124 6.4699002E-02 295.4945 0.1817040 295.9766 0.5736390 296.4587 0.7532710 296.9409 0.6417180 297.4230 0.5902400 297.9051 0.8642880 298.3872 1.281189 298.8693 1.651512 299.3514 1.949665 299.8336 2.133244 300.3157 2.108286 300.7978 1.839230 301.2799 1.577055 301.7620 1.394361 302.2441 1.276302 302.7263 1.239660 303.2084 1.303171 303.6905 1.355373 304.1726 1.245611 304.6547 0.9638180 305.1368 0.7684590 305.6190 0.8121320 306.1011 0.8919540 306.5832 0.8297880 307.0653 0.6191180 307.5474 0.4182340 308.0295 0.3548320 308.5117 0.4203700 308.9938 0.5353430 309.4759 0.8173560 309.9580 0.9833890 310.4401 0.7525480 310.9222 0.2271750 311.4044 0.2020870 311.8865 0.1808300 312.3686 0.1665330 312.8507 0.2651230 313.3328 5.2060999E-02 313.8149 0.3435820 314.2971 0.2963280 314.7792 6.6404000E-02 315.2613 5.3631000E-02 315.7434 0.1163810 316.2255 0.4466040 316.7076 0.6608920 317.1898 0.7389640 317.6719 0.7572750 318.1540 0.7279300 318.6361 0.6675950 319.1182 0.5668870 319.6003 0.3905090 320.0825 0.2615510 320.5646 0.4034120 321.0467 0.8738840 321.5288 1.243937 322.0109 1.197464 322.4930 1.108385 322.9752 1.345633 323.4573 1.974464 323.9394 2.563610 324.4215 2.575327 324.9036 2.027132 325.3857 1.814938 325.8679 2.262419 326.3500 2.944008 326.8321 3.543633 327.3142 4.075256 327.7963 4.679401 328.2784 5.546894 328.7606 6.594814 329.2427 7.411715 329.7248 7.892202 330.2069 8.275251 330.6890 8.733938 331.1711 9.214319 331.6533 9.596994 332.1354 9.791643 332.6175 9.873604 333.0996 9.918617 333.5817 9.821247 334.0638 10.03364 334.5460 11.03871 335.0281 12.39420 335.5102 13.63336 335.9923 14.63324 336.4744 15.50945 336.9565 16.35587 337.4387 17.16069 337.9208 18.06943 338.4029 19.00970 338.8850 20.19048 339.3671 21.86306 339.8492 24.08142 340.3314 26.40497 340.8135 28.36432 341.2956 30.08571 341.7777 32.26386 342.2598 35.06794 342.7419 38.32964 343.2241 41.81251 343.7062 45.54670 344.1883 49.68811 344.6704 54.62653 345.1525 59.97649 345.6346 65.20650 346.1168 70.64752 346.5989 74.79414 347.0810 76.07069 347.5631 75.30845 348.0452 73.53720 348.5273 70.07684 349.0095 66.56101 349.4916 64.63816 349.9737 64.31674 350.4558 65.45590 350.9379 68.33418 351.4200 72.57693 351.9022 77.40099 352.3843 82.78416 352.8664 88.67829 353.3485 95.27342 353.8306 102.3807 354.3127 109.3403 354.7949 116.1099 355.2770 122.5074 355.7591 128.2307 356.2412 133.2785 356.7233 138.3374 357.2054 143.1497 357.6876 148.2946 358.1697 154.8503 358.6518 163.0737 359.1339 172.0154 359.6160 181.2965 360.0981 190.7167 360.5803 198.9047 361.0624 205.0311 361.5445 210.3271 362.0266 215.5720 362.5087 220.8205 362.9908 226.0746 363.4730 231.1884 363.9551 236.3921 364.4372 242.4041 364.9193 249.2749 365.4014 256.7385 365.8835 264.8448 366.3657 273.3954 366.8478 282.2611 367.3299 291.4919 367.8120 300.4795 368.2941 308.6505 368.7762 316.6098 369.2584 321.4017 369.7405 323.1220 370.2226 321.1168 370.7047 314.4984 371.1868 303.2158 371.6689 288.2866 372.1511 270.0297 372.6332 248.1986 373.1153 226.8023 373.5974 204.7649 374.0795 184.0268 374.5616 164.9575 375.0438 147.8306 375.5259 133.0056 376.0080 120.8182 376.4901 110.9953 376.9722 102.7939 377.4543 96.90652 377.9365 91.70364 378.4186 86.98013 378.9007 82.93305 379.3828 79.91618 379.8649 77.97711 380.3470 76.65945 380.8292 75.32024 381.3113 73.74257 381.7934 72.85927 382.2755 72.97552 382.7576 73.41757 383.2397 73.70241 383.7219 73.93124 384.2040 74.57346 384.6861 76.03754 385.1682 78.27570 385.6503 80.40446 386.1324 82.15459 386.6146 84.09010 387.0967 86.10658 387.5788 88.40822 388.0609 91.39866 388.5430 95.23317 389.0251 99.42811 389.5073 102.9785 389.9894 105.4007 390.4715 108.2145 390.9536 111.8769 391.4357 115.6059 391.9178 119.1406 392.4000 122.3179 392.8821 124.9086 393.3642 126.9011 393.8463 128.3306 394.3284 127.8582 394.8105 124.8686 395.2927 120.4512 395.7748 114.7754 396.2569 108.0506 396.7390 100.3916 397.2211 91.67890 397.7032 82.44782 398.1854 73.89986 398.6675 66.02100 399.1496 58.79064 399.6317 52.17062 400.1138 46.17506 400.5959 40.92380 401.0780 36.43871 401.5602 32.53982 402.0423 29.14662 402.5244 26.25218 403.0065 23.73037 403.4886 21.64729 403.9707 19.86431 404.4529 18.32164 404.9350 16.97275 405.4171 15.67645 405.8992 14.28428 406.3813 12.96331 406.8634 12.01832 407.3456 11.48291 407.8277 11.01023 408.3098 10.48396 408.7919 9.881218 409.2740 9.148911 409.7561 8.205204 410.2383 7.334522 410.7204 6.704527 411.2025 6.279232 411.6846 5.972040 412.1667 5.791964 412.6488 5.631901 413.1310 5.321863 413.6131 4.864031 414.0952 4.522577 414.5773 4.426039 415.0594 4.409018 415.5415 4.331522 416.0237 4.187248 416.5058 4.022842 416.9879 3.872528 417.4700 3.725491 417.9521 3.522860 418.4342 3.251652 418.9164 2.951773 419.3985 2.576887 419.8806 2.196117 420.3627 1.927322 420.8448 1.806282 421.3269 1.752123 421.8091 1.641403 422.2912 1.431017 422.7733 1.293301 423.2554 1.323378 423.7375 1.338175 424.2196 1.198999 424.7018 0.9405160 425.1839 0.7009050 425.6660 0.5831280 426.1481 0.5668410 426.6302 0.5082470 427.1123 0.3079190 427.5945 0.1911090 428.0766 0.2639710 428.5587 0.3922250 429.0408 0.4550270 429.5229 0.4117600 430.0050 0.2775540 430.4872 3.8171999E-02 430.9693 0.3609750 431.4514 0.6327130 431.9335 0.6344280 432.4156 0.6246780 432.8977 0.7535970 433.3799 0.9581150 433.8620 1.056198 434.3441 0.8885860 434.8262 0.5735870 435.3083 0.4717040 435.7904 0.6585660 436.2726 0.8505760 436.7547 0.9645920 437.2368 1.028921 437.7189 1.053118 438.2010 1.036467 438.6831 1.016195 439.1653 1.043734 439.6474 1.102604 440.1295 1.100758 440.6116 1.016016 441.0937 0.8829150 441.5758 0.6766360 442.0580 0.4360890 442.5401 0.2971760 443.0222 0.3892500 443.5043 0.5373190 443.9864 0.5650390 444.4685 0.4814930 444.9507 0.3782980 445.4328 0.3016640 445.9149 0.2267610 446.3970 8.7816000E-02 446.8791 0.1461320 447.3612 0.3437250 447.8434 0.4126260 448.3255 0.4521750 448.8076 0.5982890 449.2897 0.8705220 449.7718 1.182827 450.2539 1.481464 450.7361 1.773273 451.2182 1.832678 451.7003 1.278095 452.1824 0.9418560 452.6645 1.279980 453.1466 2.007662 453.6288 2.630033 454.1109 2.931334 454.5930 3.068935 455.0751 3.360329 455.5572 3.883541 456.0393 4.416334 456.5215 4.958792 457.0036 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