#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:34:24 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1156 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000575.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_1000575 loop_ _publ_author_name 'Meagher, E. P.' 'Lager, G. A.' _publ_section_title ; Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structures of rutile and brookite at high temperature Sample at 25 degrees C ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 77 _journal_page_last 85 _journal_volume 17 _journal_year 1979 _chemical_compound_source R050363 _chemical_formula_sum 'O2 Ti' _chemical_name_mineral Brookite _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.174 _cell_length_b 5.449 _cell_length_c 5.138 _cell_volume 256.844 _exptl_crystal_density_diffrn 4.131 _cod_original_formula_sum 'Ti O2' _cod_database_code 9004137 _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 R050363.rod _rod_data_source.block 3500000 _rod_database.code 1000575 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 9004137 COD http://www.crystallography.net/cod/9004137.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 113.2544 0.0000000E+00 113.7366 3.8146999E-02 114.2187 8.5456997E-02 114.7008 2.4338000E-02 115.1829 0.1770400 115.6650 0.4741900 116.1471 0.8335490 116.6293 1.286865 117.1114 1.986549 117.5935 3.074142 118.0756 4.066986 118.5577 4.758728 119.0398 5.248634 119.5220 5.770294 120.0041 6.366684 120.4862 7.111816 120.9683 8.138695 121.4504 9.603050 121.9325 11.09325 122.4147 12.23315 122.8968 12.98887 123.3789 13.74455 123.8610 14.84923 124.3431 15.98553 124.8252 16.81458 125.3074 17.16982 125.7895 17.22913 126.2716 17.34941 126.7537 17.54150 127.2358 17.78491 127.7179 18.10424 128.2001 18.45634 128.6822 18.77570 129.1643 19.02138 129.6464 19.22349 130.1285 19.64558 130.6107 20.39767 131.0928 21.24977 131.5749 22.27004 132.0570 23.33504 132.5391 24.20571 133.0212 24.63132 133.5034 24.49084 133.9855 24.76180 134.4676 25.62000 134.9497 26.64909 135.4318 27.64902 135.9139 28.58923 136.3960 29.52630 136.8782 30.52674 137.3603 31.61079 137.8424 32.67046 138.3245 33.58415 138.8066 34.51519 139.2887 35.70530 139.7709 37.25113 140.2530 38.87395 140.7351 40.20394 141.2172 41.26695 141.6993 42.30481 142.1814 43.40948 142.6636 44.60317 143.1457 45.95097 143.6278 47.63232 144.1099 49.48512 144.5920 51.31417 145.0741 52.99310 145.5563 54.66876 146.0384 56.56227 146.5205 58.71516 147.0026 60.68874 147.4847 62.12689 147.9668 63.41041 148.4490 64.91386 148.9311 66.49226 149.4132 67.87711 149.8953 68.74502 150.3774 68.98529 150.8595 69.09344 151.3417 69.16966 151.8238 69.11501 152.3059 68.88238 152.7880 68.46821 153.2701 67.84155 153.7522 66.99046 154.2344 65.83820 154.7165 64.55611 155.1986 63.05787 155.6807 61.45253 156.1628 59.87362 156.6449 58.39297 157.1271 56.97803 157.6092 55.49979 158.0913 54.02272 158.5734 52.42839 159.0555 50.64515 159.5376 48.71566 160.0198 46.73310 160.5019 44.71626 160.9840 42.70795 161.4661 40.85800 161.9482 39.26717 162.4303 37.71755 162.9125 36.12746 163.3946 34.50087 163.8767 32.72514 164.3588 30.61847 164.8409 28.39063 165.3230 26.37070 165.8052 24.69864 166.2873 23.17553 166.7694 21.57232 167.2515 19.84515 167.7336 18.13972 168.2157 16.47993 168.6979 14.89008 169.1800 13.40913 169.6621 12.08858 170.1442 10.85429 170.6263 9.496178 171.1084 8.017063 171.5906 6.640862 172.0727 5.485832 172.5548 4.478790 173.0369 3.508755 173.5190 2.504791 174.0011 1.481804 174.4833 0.5722660 174.9654 0.2253990 175.4475 0.8941150 175.9296 1.411861 176.4117 1.796070 176.8938 2.075657 177.3760 2.262630 177.8581 2.354523 178.3402 2.457962 178.8223 2.622372 179.3044 2.749893 179.7865 2.826458 180.2687 2.839344 180.7508 2.747910 181.2329 2.490143 181.7150 2.039909 182.1971 1.810295 182.6792 2.029495 183.1614 2.247318 183.6435 2.198185 184.1256 1.875370 184.6077 1.442020 185.0898 1.021667 185.5719 0.6168750 186.0541 0.2370260 186.5362 0.1106030 187.0183 0.4364010 187.5004 0.7202420 187.9825 0.9547350 188.4646 1.236092 188.9468 1.689217 189.4289 2.275494 189.9110 2.855721 190.3931 3.440529 190.8752 3.988583 191.3573 4.386398 191.8395 4.543831 192.3216 4.788555 192.8037 5.563244 193.2858 6.633404 193.7679 7.447704 194.2500 7.571503 194.7322 7.228828 195.2143 7.153374 195.6964 7.476639 196.1785 7.903996 196.6606 8.288937 197.1427 8.638985 197.6249 8.966305 198.1070 9.263111 198.5891 9.535908 199.0712 9.855167 199.5533 10.27695 200.0354 10.68497 200.5176 11.05508 200.9997 11.37696 201.4818 11.62835 201.9639 11.76328 202.4460 11.77459 202.9281 11.89794 203.4103 12.23732 203.8924 12.60241 204.3745 12.94787 204.8566 13.27411 205.3387 13.60562 205.8208 13.98407 206.3030 14.43903 206.7851 14.66201 207.2672 14.58202 207.7493 14.37090 208.2314 14.02493 208.7135 13.59024 209.1957 13.17199 209.6778 12.87908 210.1599 12.74719 210.6420 12.45024 211.1241 11.95262 211.6062 11.36001 212.0884 10.61800 212.5705 9.789284 213.0526 9.112679 213.5347 8.865231 214.0168 9.123634 214.4989 8.908417 214.9811 7.885326 215.4632 6.693615 215.9453 5.663563 216.4274 4.838238 216.9095 4.237309 217.3916 3.933594 217.8737 3.936752 218.3559 3.842846 218.8380 3.601753 219.3201 3.288761 219.8022 2.908642 220.2843 2.462425 220.7664 2.117481 221.2486 2.033684 221.7307 2.177631 222.2128 2.391758 222.6949 2.740776 223.1770 3.106556 223.6591 3.359131 224.1413 3.490685 224.6234 3.539421 225.1055 3.382919 225.5876 3.170349 226.0697 3.205261 226.5518 3.694874 227.0340 4.408154 227.5161 5.020233 227.9982 5.518681 228.4803 5.952541 228.9624 6.267117 229.4445 6.549805 229.9267 6.934681 230.4088 7.499561 230.8909 8.158478 231.3730 8.761059 231.8551 9.329784 232.3372 9.738953 232.8194 9.767136 233.3015 9.661560 233.7836 9.755669 234.2657 10.25689 234.7478 10.94377 235.2299 11.28100 235.7121 11.09821 236.1942 10.92074 236.6763 10.82703 237.1584 10.84165 237.6405 11.02960 238.1227 11.44481 238.6048 11.98200 239.0869 12.35284 239.5690 12.44282 240.0511 12.58484 240.5332 12.88560 241.0154 13.20723 241.4975 13.41349 241.9796 13.45526 242.4617 13.40813 242.9438 13.43882 243.4259 13.59786 243.9081 13.75457 244.3902 13.97003 244.8723 14.13729 245.3544 14.14942 245.8365 13.96468 246.3186 13.62782 246.8008 13.24312 247.2829 12.84617 247.7650 12.32758 248.2471 11.55248 248.7292 10.72604 249.2113 10.04713 249.6935 9.579281 250.1756 9.225624 250.6577 8.796249 251.1398 8.158203 251.6219 7.638695 252.1040 7.283878 252.5862 7.013119 253.0683 6.751804 253.5504 6.482357 254.0325 6.249481 254.5146 6.133057 254.9967 6.246929 255.4789 6.268196 255.9610 6.066509 256.4431 5.847576 256.9252 5.823177 257.4073 6.035244 257.8894 6.320778 258.3716 6.459057 258.8537 6.372204 259.3358 6.325771 259.8179 6.266441 260.3000 6.277508 260.7821 6.452564 261.2643 6.803303 261.7464 7.239933 262.2285 7.690430 262.7106 8.176628 263.1927 8.523464 263.6748 8.630253 264.1570 8.657291 264.6391 8.702061 265.1212 8.782162 265.6033 8.934494 266.0854 9.193630 266.5675 9.571320 267.0497 10.01661 267.5318 10.67612 268.0139 11.29821 268.4960 11.66256 268.9781 11.76284 269.4602 11.76055 269.9424 11.73605 270.4245 11.70459 270.9066 11.75131 271.3887 11.93903 271.8708 12.16610 272.3529 12.31596 272.8351 12.39793 273.3172 12.58651 273.7993 13.09883 274.2814 13.76830 274.7635 14.08537 275.2456 13.82507 275.7278 13.45374 276.2099 13.32080 276.6920 13.39208 277.1741 13.38223 277.6562 13.11713 278.1383 12.70773 278.6205 12.39409 279.1026 12.18498 279.5847 12.07648 280.0668 12.17489 280.5489 12.42077 281.0310 12.43809 281.5132 12.00452 281.9953 11.36008 282.4774 10.82452 282.9595 10.37783 283.4416 10.09242 283.9237 10.16695 284.4059 10.49302 284.8880 10.54329 285.3701 10.03581 285.8522 9.428188 286.3343 9.207161 286.8164 9.353115 287.2986 9.577271 287.7807 9.762623 288.2628 9.911976 288.7449 10.00393 289.2270 9.973774 289.7091 10.00428 290.1913 10.24381 290.6734 10.66013 291.1555 11.16922 291.6376 11.76792 292.1197 12.42482 292.6018 13.07350 293.0840 13.69718 293.5661 14.33748 294.0482 14.97983 294.5303 15.65517 295.0124 16.45573 295.4945 17.52029 295.9767 18.66924 296.4588 19.49314 296.9409 19.84222 297.4230 20.38548 297.9051 21.67115 298.3872 23.30018 298.8694 24.85892 299.3515 26.27753 299.8336 27.50140 300.3157 28.36295 300.7978 28.78168 301.2799 29.35617 301.7621 30.45817 302.2442 31.75752 302.7263 32.99236 303.2084 34.11774 303.6905 35.17669 304.1726 36.21174 304.6548 37.22025 305.1369 38.21729 305.6190 39.24445 306.1011 40.23145 306.5832 41.08189 307.0653 41.79740 307.5475 42.54572 308.0296 43.54750 308.5117 44.76487 308.9938 45.76623 309.4759 46.51075 309.9580 46.97378 310.4402 47.10684 310.9223 46.96444 311.4044 46.74437 311.8865 46.43272 312.3686 46.11280 312.8507 46.23520 313.3329 47.17438 313.8150 47.90620 314.2971 47.85089 314.7792 47.23913 315.2613 46.46291 315.7434 45.62234 316.2256 44.77399 316.7077 44.08478 317.1898 43.63770 317.6719 43.09278 318.1540 42.31016 318.6361 41.34243 319.1183 40.20850 319.6004 38.88670 320.0825 37.50126 320.5646 36.19133 321.0467 34.96117 321.5288 33.73379 322.0110 32.57495 322.4931 31.33905 322.9752 29.86795 323.4573 28.13883 323.9394 26.37554 324.4215 24.78070 324.9037 23.36361 325.3858 21.99270 325.8679 20.68423 326.3500 19.37658 326.8321 18.02239 327.3142 16.62916 327.7964 15.24661 328.2785 13.91216 328.7606 12.62011 329.2427 11.28699 329.7248 9.807140 330.2069 8.465088 330.6891 7.478970 331.1712 6.739609 331.6533 6.021008 332.1354 5.231499 332.6175 4.394192 333.0996 3.526031 333.5818 2.578804 334.0639 1.744263 334.5460 1.201244 335.0281 0.7991140 335.5102 0.3742180 335.9923 0.1425480 336.4745 0.6371730 336.9566 0.9758570 337.4387 1.151463 337.9208 1.267765 338.4029 1.309937 338.8850 1.340115 339.3671 1.470657 339.8492 1.726734 340.3314 1.853870 340.8135 1.569969 341.2956 0.9462810 341.7777 0.4444540 342.2598 0.1758580 342.7419 1.0391000E-02 343.2241 0.1134800 343.7062 0.2179870 344.1883 0.4281310 344.6704 0.8123440 345.1525 1.341778 345.6346 1.991081 346.1168 2.804203 346.5989 3.587242 347.0810 4.168957 347.5631 4.622204 348.0452 5.060539 348.5273 5.477245 349.0095 5.922619 349.4916 6.452099 349.9737 7.064251 350.4558 7.755886 350.9379 8.633522 351.4200 9.517899 351.9022 10.10065 352.3843 10.25884 352.8664 10.41393 353.3485 10.83472 353.8306 11.48167 354.3127 12.21655 354.7949 13.04615 355.2770 13.88191 355.7591 14.66034 356.2412 15.39009 356.7233 15.94403 357.2054 16.26739 357.6876 16.38972 358.1697 16.25722 358.6518 15.81261 359.1339 15.48169 359.6160 15.79671 360.0981 16.60323 360.5803 17.04743 361.0624 16.85565 361.5445 16.39844 362.0266 15.95168 362.5087 15.50888 362.9908 14.98449 363.4730 14.33535 363.9551 13.58419 364.4372 12.76320 364.9193 11.80237 365.4014 10.84349 365.8835 9.925308 366.3657 9.066021 366.8478 8.302010 367.3299 7.656281 367.8120 7.084629 368.2941 6.510094 368.7762 5.912579 369.2584 5.375576 369.7405 5.044567 370.2226 4.702579 370.7047 4.087311 371.1868 3.188137 371.6689 2.264931 372.1511 1.531017 372.6332 0.9986570 373.1153 0.5581090 373.5974 0.2001230 374.0795 7.2598003E-02 374.5616 0.2484860 375.0438 0.3387450 375.5259 0.3505100 376.0080 0.2712900 376.4901 0.1529620 376.9722 0.1844560 377.4543 0.5446550 377.9365 0.8216670 378.4186 0.9638100 378.9007 1.007614 379.3828 0.9729840 379.8649 0.8708270 380.3470 0.7358820 380.8292 0.6138990 381.3113 0.5024680 381.7934 0.4148940 382.2755 0.3848190 382.7576 0.3462560 383.2397 0.2434010 383.7219 9.2987001E-02 384.2040 4.1198999E-02 384.6861 0.1073230 385.1682 0.1099970 385.6503 0.1183700 386.1324 6.3927002E-02 386.6146 9.6259996E-02 387.0967 0.3019980 387.5788 0.5902750 388.0609 0.8443870 388.5430 1.014248 389.0251 1.143909 389.5073 1.335987 389.9894 1.677933 390.4715 1.892250 390.9536 1.890522 391.4357 1.833069 391.9178 1.789852 392.4000 1.785210 392.8821 1.839195 393.3642 1.978645 393.8463 2.204250 394.3284 2.445202 394.8105 2.813862 395.2927 3.063744 395.7748 3.034782 396.2569 2.853085 396.7390 2.725361 397.2211 2.757217 397.7032 2.880985 398.1854 2.966370 398.6675 3.027401 399.1496 3.079491 399.6317 3.023979 400.1138 3.002251 400.5959 3.176750 401.0781 3.568226 401.5602 3.947922 402.0423 4.094379 402.5244 4.025291 403.0065 3.910786 403.4886 3.533172 403.9708 3.693294 404.4529 3.768747 404.9350 3.763337 405.4171 3.476466 405.8992 3.521220 406.3813 3.413621 406.8635 3.286432 407.3456 3.338140 407.8277 3.020743 408.3098 3.041615 408.7919 2.908028 409.2740 2.824891 409.7562 2.588502 410.2383 2.381285 410.7204 2.433060 411.2025 2.485661 411.6846 2.291451 412.1667 2.316075 412.6489 2.269885 413.1310 2.156746 413.6131 1.776046 414.0952 1.740848 414.5773 1.567192 415.0594 1.387859 415.5416 0.9900440 416.0237 0.9237170 416.5058 0.9833950 416.9879 1.016685 417.4700 1.016560 417.9521 0.9460370 418.4343 0.7177120 418.9164 0.5354730 419.3985 0.5345190 419.8806 0.5892110 420.3627 0.4694560 420.8448 0.1037450 421.3270 0.3003310 421.8091 0.4226070 422.2912 0.1237370 422.7733 7.2936997E-02 423.2554 0.1343570 423.7375 0.1318820 424.2197 6.7286998E-02 424.7018 2.9800000E-02 425.1839 9.8545000E-02 425.6660 9.7622000E-02 426.1481 2.8515000E-02 426.6302 9.9834003E-02 427.1124 0.2614940 427.5945 0.5269320 428.0766 1.049950 428.5587 1.605385 429.0408 1.946884 429.5229 2.008572 430.0051 1.954395 430.4872 1.999249 430.9693 2.148960 431.4514 2.373013 431.9335 2.762840 432.4156 3.135201 432.8978 3.416706 433.3799 3.627136 433.8620 3.817539 434.3441 3.984379 434.8262 4.172489 435.3083 4.562275 435.7905 5.277363 436.2726 5.863892 436.7547 6.025188 437.2368 6.066738 437.7189 6.263062 438.2010 6.673378 438.6832 7.126637 439.1653 7.473473 439.6474 7.732441 440.1295 8.027031 440.6116 8.414421 441.0938 8.767494 441.5759 8.887012 442.0580 8.865093 442.5401 9.000809 443.0222 9.549049 443.5043 10.16916 443.9865 10.47537 444.4686 10.50422 444.9507 10.58496 445.4328 10.88090 445.9149 11.29922 446.3970 11.64524 446.8792 11.93439 447.3613 12.13314 447.8434 12.15826 448.3255 12.11959 448.8076 12.14798 449.2897 12.26801 449.7719 12.45694 450.2540 12.70828 450.7361 13.02563 451.2182 13.18935 451.7003 13.02695 452.1824 12.94091 452.6646 13.15515 453.1467 13.51638 453.6288 13.76401 454.1109 13.78702 454.5930 13.68666 455.0751 13.66668 455.5573 13.83521 456.0394 13.84416 456.5215 13.61341 457.0036 13.32361 457.4857 13.03245 457.9678 12.77206 458.4500 12.58377 458.9321 12.50288 459.4142 12.52959 459.8963 12.66829 460.3784 13.11505 460.8605 13.26829 461.3427 12.79196 461.8248 12.10249 462.3069 11.58458 462.7890 11.33383 463.2711 11.17320 463.7532 10.90947 464.2354 10.55515 464.7175 10.29353 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