#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:40 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1037 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000491.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_1000491 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 '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 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 R050320.rod _rod_data_source.block 3500000 _rod_database.code 1000491 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 100.5495 0.0000000E+00 101.0316 0.4995430 101.5137 3.1785998E-02 101.9958 0.1965600 102.4780 0.3785740 102.9601 0.2798960 103.4422 5.5635002E-02 103.9243 0.1175670 104.4064 0.2487530 104.8885 0.8274840 105.3707 1.092657 105.8528 0.8928430 106.3349 0.6419600 106.8170 0.4825250 107.2991 0.4685730 107.7813 0.4303950 108.2634 0.1801360 108.7455 0.1313300 109.2276 0.1207310 109.7097 1.608494 110.1918 3.185989 110.6740 4.380583 111.1561 4.440044 111.6382 4.940107 112.1203 6.251369 112.6024 8.237476 113.0845 9.960121 113.5667 11.57441 114.0488 12.70269 114.5309 13.11167 115.0130 12.08257 115.4951 11.57912 115.9772 11.16735 116.4594 11.52298 116.9415 12.66824 117.4236 14.76460 117.9057 17.51311 118.3878 20.38109 118.8699 22.90659 119.3521 25.78059 119.8342 29.54259 120.3163 34.26188 120.7984 39.13580 121.2805 44.64846 121.7626 49.93018 122.2448 53.49382 122.7269 55.08338 123.2090 54.40533 123.6911 50.64703 124.1732 43.23547 124.6553 34.78807 125.1375 26.98766 125.6196 19.95890 126.1017 14.09517 126.5838 9.953053 127.0659 7.089573 127.5480 4.725323 128.0302 2.781239 128.5123 1.194332 128.9944 0.2174760 129.4765 1.421478 129.9586 2.108353 130.4407 1.647388 130.9229 0.3590810 131.4050 0.3859480 131.8871 7.9140000E-02 132.3692 0.7279510 132.8513 0.8129230 133.3334 0.2328530 133.8156 0.4688000 134.2977 1.074879 134.7798 1.779762 135.2619 2.501186 135.7440 3.409847 136.2261 4.468369 136.7083 6.424061 137.1904 9.128506 137.6725 12.39789 138.1546 16.16108 138.6367 20.14268 139.1188 24.59752 139.6010 29.69724 140.0831 35.52323 140.5652 41.79587 141.0473 48.79091 141.5294 55.95968 142.0115 62.60666 142.4937 69.01906 142.9758 74.42867 143.4579 78.45676 143.9400 80.70063 144.4221 83.44097 144.9042 86.85393 145.3864 90.65570 145.8685 94.21315 146.3506 96.97963 146.8327 100.2748 147.3148 104.6023 147.7969 110.2554 148.2791 116.2125 148.7612 122.8113 149.2433 129.6570 149.7254 135.9452 150.2075 140.5968 150.6896 145.5922 151.1718 151.5877 151.6539 158.7687 152.1360 166.6582 152.6181 174.6053 153.1002 183.1404 153.5823 193.8240 154.0645 206.8568 154.5466 222.0691 155.0287 239.2795 155.5108 257.2087 155.9929 278.9482 156.4750 303.6993 156.9572 332.1108 157.4393 366.5302 157.9214 411.8452 158.4035 460.8572 158.8856 509.3459 159.3677 572.5003 159.8499 619.2150 160.3320 644.3143 160.8141 647.4382 161.2962 623.6431 161.7783 553.2164 162.2604 463.6671 162.7426 377.6800 163.2247 294.8123 163.7068 223.0513 164.1889 166.8333 164.6710 126.1823 165.1531 94.60181 165.6353 72.32607 166.1174 56.34998 166.5995 43.44035 167.0816 33.43372 167.5637 25.36459 168.0458 19.00751 168.5280 14.38896 169.0101 10.31075 169.4922 5.751976 169.9743 1.348152 170.4564 1.979584 170.9385 3.124657 171.4207 3.475037 171.9028 4.284279 172.3849 5.620232 172.8670 6.844826 173.3491 7.448486 173.8312 7.596031 174.3134 7.605766 174.7955 7.772972 175.2776 7.817825 175.7597 7.331047 176.2418 6.240540 176.7239 4.992271 177.2061 4.100037 177.6882 3.372047 178.1703 2.315292 178.6524 0.7794800 179.1345 1.277443 179.6166 3.862762 180.0988 6.986458 180.5809 10.72380 181.0630 15.45885 181.5451 21.02350 182.0272 26.52751 182.5093 31.48901 182.9915 36.11974 183.4736 40.98039 183.9557 46.29703 184.4378 51.33136 184.9199 55.17087 185.4020 57.83097 185.8842 59.95216 186.3663 61.07306 186.8484 61.74686 187.3305 64.15197 187.8126 68.74369 188.2947 74.52926 188.7769 79.92828 189.2590 84.94859 189.7411 90.28687 190.2232 96.24707 190.7053 102.8671 191.1874 110.4902 191.6696 119.4024 192.1517 128.9668 192.6338 137.6977 193.1159 145.5221 193.5980 154.4413 194.0801 165.4036 194.5623 178.3459 195.0444 193.2324 195.5265 209.5916 196.0086 228.3909 196.4907 251.1873 196.9728 277.8319 197.4550 309.5909 197.9371 348.4184 198.4192 394.4024 198.9013 442.2168 199.3834 493.3706 199.8655 543.9041 200.3477 589.6156 200.8298 633.8574 201.3119 656.8329 201.7940 642.0096 202.2761 586.4266 202.7582 525.0936 203.2404 456.9070 203.7225 387.8759 204.2046 334.6111 204.6867 298.2206 205.1688 273.5492 205.6509 259.1640 206.1331 255.9432 206.6152 256.5359 207.0973 260.5564 207.5794 267.8619 208.0615 278.2410 208.5436 292.0402 209.0258 308.0622 209.5079 325.2940 209.9900 343.3113 210.4721 363.9049 210.9542 386.6729 211.4363 412.2822 211.9185 443.1620 212.4006 479.8854 212.8827 520.9828 213.3648 564.2405 213.8469 609.0774 214.3290 660.0807 214.8112 719.4884 215.2933 784.6923 215.7754 849.5099 216.2575 916.2104 216.7396 978.4581 217.2217 1034.553 217.7038 1089.658 218.1860 1122.902 218.6681 1133.076 219.1502 1120.353 219.6323 1082.579 220.1144 1013.815 220.5965 930.8231 221.0787 841.1051 221.5608 739.3386 222.0429 645.6988 222.5250 561.4419 223.0071 486.2777 223.4892 422.6600 223.9714 371.5804 224.4535 329.5220 224.9356 294.2231 225.4177 266.1309 225.8998 244.4773 226.3819 230.3064 226.8641 222.3378 227.3462 216.5780 227.8283 212.3676 228.3104 211.2690 228.7925 214.2936 229.2746 222.4212 229.7568 232.8472 230.2389 246.2713 230.7210 261.8669 231.2031 277.6256 231.6852 298.0738 232.1673 312.0572 232.6495 314.0654 233.1316 302.7715 233.6137 281.7576 234.0958 246.5789 234.5779 202.9130 235.0600 167.0042 235.5422 139.6896 236.0243 118.3511 236.5064 102.1694 236.9885 92.75266 237.4706 84.84442 237.9527 78.48855 238.4349 73.71650 238.9170 70.77547 239.3991 70.11382 239.8812 70.63972 240.3633 71.95152 240.8454 74.01698 241.3276 77.01663 241.8097 81.24824 242.2918 86.11906 242.7739 90.32788 243.2560 93.19746 243.7381 96.61867 244.2203 101.2169 244.7024 106.9647 245.1845 113.9698 245.6666 122.6509 246.1487 132.3902 246.6308 142.2025 247.1130 152.1713 247.5951 161.9705 248.0772 171.2132 248.5593 179.4210 249.0414 189.2529 249.5235 201.5453 250.0057 214.8565 250.4878 226.9477 250.9699 236.9808 251.4520 247.3605 251.9341 258.7454 252.4162 271.3190 252.8984 284.2091 253.3805 297.3072 253.8626 310.8999 254.3447 324.9230 254.8268 339.1493 255.3089 354.7004 255.7911 371.6772 256.2732 390.1467 256.7553 410.0225 257.2374 431.9555 257.7195 454.8343 258.2017 477.1083 258.6838 498.1117 259.1659 520.4658 259.6480 545.0931 260.1301 571.8179 260.6122 599.8040 261.0944 630.5316 261.5765 660.8793 262.0586 687.8827 262.5407 711.4755 263.0228 731.9142 263.5049 749.6838 263.9871 764.7844 264.4692 773.4664 264.9513 775.8513 265.4334 771.8023 265.9155 761.2128 266.3976 744.5584 266.8798 720.2675 267.3619 687.0460 267.8440 645.4943 268.3261 602.3358 268.8082 556.7245 269.2903 511.4643 269.7725 468.9850 270.2546 429.9373 270.7367 392.9636 271.2188 357.8914 271.7009 325.1366 272.1830 295.9287 272.6652 270.9258 273.1473 248.2698 273.6294 226.2427 274.1115 204.5536 274.5936 185.7887 275.0757 170.6263 275.5579 158.0507 276.0400 145.5016 276.5221 132.7213 277.0042 121.0063 277.4863 111.2859 277.9684 103.6627 278.4506 96.65253 278.9327 90.20634 279.4148 84.26288 279.8969 78.82855 280.3790 73.97877 280.8611 69.12027 281.3433 63.73544 281.8254 57.81247 282.3075 52.74564 282.7896 48.67591 283.2717 45.16858 283.7538 41.34753 284.2360 37.17133 284.7181 33.75227 285.2002 32.19051 285.6823 32.16254 286.1644 30.49552 286.6465 26.92992 287.1287 22.73904 287.6108 19.43723 288.0929 16.99955 288.5750 15.00106 289.0571 13.46265 289.5392 12.23535 290.0214 10.63608 290.5035 8.605309 290.9856 6.748482 291.4677 5.880371 291.9498 5.846046 292.4319 5.720802 292.9141 5.208664 293.3962 4.428925 293.8783 3.565018 294.3604 2.619186 294.8425 1.813217 295.3246 1.500366 295.8068 1.505447 296.2889 1.245186 296.7710 0.5242160 297.2531 0.4695590 297.7352 1.654884 298.2173 2.961357 298.6995 3.820274 299.1816 3.348686 299.6637 2.159340 300.1458 1.590286 300.6279 2.014183 301.1100 2.833717 301.5922 3.382324 302.0743 3.701591 302.5564 3.954086 303.0385 4.435863 303.5206 4.850819 304.0027 4.654514 304.4849 3.635948 304.9670 2.589188 305.4491 2.385094 305.9312 2.753777 306.4133 3.048355 306.8954 2.829185 307.3776 2.440002 307.8597 2.232555 308.3418 2.240875 308.8239 2.289665 309.3060 2.286446 309.7881 2.232971 310.2703 2.126118 310.7524 1.832111 311.2345 1.582081 311.7166 1.682045 312.1987 2.112221 312.6808 2.289120 313.1630 1.577579 313.6451 0.5569500 314.1272 0.1537440 314.6093 0.2108840 315.0914 3.9012998E-02 315.5735 0.3904720 316.0557 0.9752430 316.5378 1.168156 317.0199 0.3620030 317.5020 0.7060320 317.9841 1.499699 318.4662 1.722260 318.9484 1.904163 319.4305 2.210609 319.9126 2.606697 320.3947 3.000652 320.8768 3.346157 321.3589 3.698593 321.8411 4.054409 322.3232 4.318550 322.8053 4.817062 323.2874 5.895393 323.7695 7.194469 324.2516 8.145645 324.7338 7.978245 325.2159 8.078537 325.6980 8.790150 326.1801 10.09977 326.6622 12.18664 327.1443 15.23205 327.6265 18.98925 328.1086 23.23503 328.5907 28.48383 329.0728 33.59089 329.5549 38.66546 330.0370 43.73421 330.5192 47.51524 331.0013 48.99433 331.4834 50.07428 331.9655 52.08125 332.4476 55.46756 332.9297 59.02127 333.4119 62.59208 333.8940 66.23505 334.3761 70.12652 334.8582 74.03841 335.3403 78.41993 335.8224 83.53181 336.3046 89.58555 336.7867 95.80904 337.2688 102.3221 337.7509 108.9295 338.2330 115.1605 338.7151 120.5485 339.1973 126.8672 339.6794 134.5372 340.1615 143.4214 340.6436 155.2180 341.1257 170.0275 341.6078 187.2428 342.0899 206.0645 342.5721 226.0975 343.0542 248.7268 343.5363 274.3013 344.0184 302.5328 344.5005 333.5522 344.9826 367.3943 345.4648 401.9470 345.9469 441.6504 346.4290 483.9402 346.9111 504.0060 347.3932 494.2633 347.8753 464.3199 348.3575 425.8515 348.8396 380.1989 349.3217 340.9469 349.8038 317.8433 350.2859 308.2950 350.7680 307.2103 351.2502 314.9885 351.7323 327.2990 352.2144 340.5971 352.6965 354.6626 353.1786 368.4435 353.6607 382.7622 354.1429 395.9146 354.6250 404.7349 355.1071 408.9377 355.5892 413.2998 356.0713 420.2817 356.5534 430.1005 357.0356 443.1216 357.5177 459.7893 357.9998 479.5372 358.4819 501.4996 358.9640 525.8067 359.4461 552.9155 359.9283 583.3842 360.4104 616.6130 360.8925 652.1574 361.3746 690.2521 361.8567 730.0464 362.3388 773.0240 362.8210 817.3578 363.3031 859.8339 363.7852 899.5444 364.2673 936.9609 364.7494 972.0403 365.2315 1004.336 365.7137 1036.120 366.1958 1066.647 366.6779 1096.934 367.1600 1128.471 367.6421 1161.513 368.1242 1195.708 368.6064 1234.008 369.0885 1277.086 369.5706 1309.985 370.0527 1339.680 370.5348 1354.161 371.0169 1345.661 371.4991 1310.605 371.9812 1258.394 372.4633 1184.424 372.9454 1093.478 373.4275 1003.391 373.9096 911.7988 374.3918 823.4112 374.8739 741.7238 375.3560 665.6497 375.8381 596.7582 376.3202 535.6879 376.8023 481.7718 377.2845 434.8211 377.7666 395.6555 378.2487 361.2602 378.7308 331.5124 379.2129 305.9783 379.6950 285.3857 380.1772 270.0264 380.6593 257.3204 381.1414 244.2044 381.6235 231.0579 382.1056 220.8352 382.5877 214.6067 383.0699 211.3058 383.5520 209.3848 384.0341 208.7347 384.5162 208.5904 384.9983 207.9774 385.4804 207.5444 385.9626 208.5794 386.4447 211.1676 386.9268 215.6335 387.4089 222.8077 387.8910 232.1440 388.3731 242.2546 388.8553 251.9810 389.3374 262.5575 389.8195 275.3009 390.3016 289.9841 390.7837 305.5765 391.2658 321.6108 391.7480 337.9655 392.2301 354.7797 392.7122 374.4809 393.1943 391.3466 393.6764 403.0974 394.1585 409.8706 394.6407 411.8918 395.1228 410.7902 395.6049 403.9095 396.0870 389.1303 396.5691 364.5694 397.0512 337.6682 397.5334 308.3094 398.0155 277.7323 398.4976 247.8892 398.9797 216.5952 399.4618 188.3051 399.9439 163.8612 400.4261 143.2566 400.9082 125.3277 401.3903 110.3212 401.8724 97.75185 402.3545 87.50478 402.8366 80.77126 403.3188 73.93580 403.8009 66.46804 404.2830 58.92928 404.7651 52.78996 405.2472 48.36691 405.7293 44.60891 406.2115 41.17442 406.6936 38.09664 407.1757 35.19411 407.6578 32.48918 408.1399 29.88186 408.6220 27.00348 409.1042 23.87549 409.5863 21.57081 410.0684 20.67631 410.5505 20.55097 411.0326 19.56446 411.5147 17.73625 411.9969 15.82808 412.4790 14.41920 412.9611 13.31438 413.4432 11.96939 413.9253 10.18695 414.4074 8.602825 414.8896 8.045261 415.3717 8.215328 415.8538 8.419788 416.3359 8.651939 416.8180 8.560909 417.3001 7.521332 417.7823 5.560135 418.2644 3.965847 418.7465 3.825649 419.2286 4.222202 419.7107 4.257656 420.1928 3.411781 420.6750 2.556747 421.1571 2.046307 421.6392 1.777119 422.1213 1.492939 422.6034 1.057819 423.0855 0.6516950 423.5677 0.3521000 424.0498 0.1909640 424.5319 4.9446002E-02 425.0140 3.3596002E-02 425.4961 0.1226540 425.9782 0.2740250 426.4604 0.3837090 426.9425 0.7182810 427.4246 1.440945 427.9067 2.467804 428.3888 3.171650 428.8709 3.482845 429.3531 3.596836 429.8352 3.572586 430.3173 3.362381 430.7994 3.276310 431.2815 3.341442 431.7636 3.503304 432.2458 3.759529 432.7279 4.130844 433.2100 4.240055 433.6921 3.764439 434.1742 2.951897 434.6563 2.817383 435.1385 3.375465 435.6206 4.030842 436.1027 4.230083 436.5848 4.126064 437.0669 4.197231 437.5490 4.652073 438.0312 5.005436 438.5133 4.449268 438.9954 3.304474 439.4775 2.463707 439.9596 2.675537 440.4417 3.210487 440.9239 3.501740 441.4060 3.515884 441.8881 3.220356 442.3702 2.507198 442.8523 1.521896 443.3344 0.3806380 443.8166 1.412758 444.2987 2.737206 444.7808 3.001118 445.2629 2.500763 445.7450 2.103935 446.2271 1.595165 446.7093 1.563549 447.1914 2.331032 447.6735 4.178669 448.1556 5.960609 448.6377 7.834518 449.1198 9.517921 449.6020 10.62903 450.0841 10.59130 450.5662 11.14011 451.0483 12.62567 451.5304 14.90007 452.0125 17.25205 452.4947 19.68095 452.9768 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