#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:52 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1040 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000493.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_1000493 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 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 R050363.rod _rod_data_source.block 3500000 _rod_database.code 1000493 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 113.5667 0.0000000E+00 114.0488 2.401787 114.5309 1.140877 115.0130 0.5978390 115.4951 0.8110200 115.9772 5.6496002E-02 116.4594 1.844231 116.9415 4.469528 117.4236 7.773514 117.9057 11.76965 118.3878 16.46361 118.8699 21.93039 119.3521 28.02385 119.8342 34.73508 120.3163 42.03464 120.7984 49.92712 121.2805 58.22464 121.7626 67.10492 122.2448 76.88448 122.7269 88.42535 123.2090 100.5720 123.6911 112.3998 124.1732 123.9318 124.6553 134.5903 125.1375 143.8533 125.6196 151.7958 126.1017 158.6691 126.5838 164.5836 127.0659 169.5256 127.5480 173.2691 128.0302 175.3963 128.5123 177.1958 128.9944 180.2050 129.4765 184.4041 129.9586 189.6479 130.4407 196.0651 130.9229 203.5064 131.4050 211.4972 131.8871 219.9039 132.3692 228.6067 132.8513 237.1840 133.3334 244.9795 133.8156 250.9399 134.2977 255.7252 134.7798 260.7612 135.2619 265.4145 135.7440 269.4042 136.2261 272.9002 136.7083 277.0500 137.1904 281.9494 137.6725 287.2425 138.1546 292.4953 138.6367 297.5830 139.1188 303.4683 139.6010 310.6727 140.0831 319.2094 140.5652 327.3738 141.0473 334.8788 141.5294 342.4934 142.0115 351.0439 142.4937 360.5829 142.9758 370.9441 143.4579 382.2729 143.9400 394.6465 144.4221 407.2415 144.9042 419.7928 145.3864 432.7063 145.8685 446.4417 146.3506 461.6341 146.8327 476.9126 147.3148 492.0927 147.7969 507.4120 148.2791 521.9461 148.7612 535.7527 149.2433 548.8116 149.7254 561.1223 150.2075 574.4690 150.6896 585.6949 151.1718 593.5559 151.6539 597.5477 152.1360 599.0930 152.6181 598.6458 153.1002 595.8914 153.5823 589.8548 154.0645 580.2254 154.5466 567.4731 155.0287 551.8574 155.5108 532.3039 155.9929 510.9235 156.4750 487.2224 156.9572 461.7124 157.4393 436.9913 157.9214 413.7651 158.4035 391.1398 158.8856 368.4448 159.3677 344.2907 159.8499 321.2177 160.3320 300.3037 160.8141 281.3596 161.2962 263.2010 161.7783 245.5709 162.2604 228.6445 162.7426 212.5649 163.2247 197.4928 163.7068 183.1562 164.1889 169.2927 164.6710 156.0405 165.1531 143.7588 165.6353 133.1917 166.1174 124.1496 166.5995 116.3554 167.0816 109.5048 167.5637 103.4034 168.0458 98.06145 168.5280 93.42165 169.0101 88.65915 169.4922 83.08992 169.9743 76.88573 170.4564 70.63553 170.9385 65.35565 171.4207 60.20023 171.9028 54.63177 172.3849 48.63626 172.8670 42.82074 173.3491 37.33577 173.8312 32.32690 174.3134 28.05209 174.7955 25.12418 175.2776 22.81442 175.7597 20.25014 176.2418 17.32652 176.7239 14.50446 177.2061 12.10373 177.6882 10.06784 178.1703 8.290451 178.6524 6.625153 179.1345 5.179077 179.6166 4.276657 180.0988 4.007065 180.5809 3.834137 181.0630 3.097488 181.5451 1.903854 182.0272 0.7220150 182.5093 0.2468720 182.9915 1.040337 183.4736 1.800362 183.9557 2.611115 184.4378 3.157478 184.9199 2.941132 185.4020 2.030533 185.8842 0.8938980 186.3663 0.3246690 186.8484 1.582359 187.3305 2.588776 187.8126 3.216492 188.2947 3.890312 188.7769 5.393593 189.2590 7.692848 189.7411 10.09093 190.2232 12.12199 190.7053 13.87236 191.1874 16.02834 191.6696 18.80796 192.1517 21.74511 192.6338 24.18074 193.1159 26.12885 193.5980 27.26965 194.0801 27.38074 194.5623 26.48957 195.0444 24.75317 195.5265 22.00240 196.0086 18.68480 196.4907 15.69285 196.9728 13.04268 197.4550 10.57063 197.9371 8.083641 198.4192 5.572250 198.9013 3.563454 199.3834 2.117821 199.8655 1.184059 200.3477 0.7127990 200.8298 0.7808690 201.3119 0.9770360 201.7940 1.031853 202.2761 0.9217380 202.7582 0.9347840 203.2404 1.079979 203.7225 1.376457 204.2046 1.842751 204.6867 2.439636 205.1688 3.345375 205.6509 4.750389 206.1331 6.747337 206.6152 8.645607 207.0973 10.31056 207.5794 11.87936 208.0615 13.81016 208.5436 16.20152 209.0258 18.70432 209.5079 21.17525 209.9900 23.69023 210.4721 25.81205 210.9542 27.59299 211.4363 28.92683 211.9185 29.42911 212.4006 29.00599 212.8827 27.93938 213.3648 26.43315 213.8469 24.51152 214.3290 21.98260 214.8112 18.67262 215.2933 14.78886 215.7754 10.86198 216.2575 6.697281 216.7396 2.840607 217.2217 0.3156970 217.7038 2.588303 218.1860 4.716942 218.6681 6.796364 219.1502 8.748169 219.6323 10.24926 220.1144 11.25175 220.5965 11.86255 221.0787 12.11212 221.5608 11.95203 222.0429 11.55665 222.5250 10.90862 223.0071 10.03308 223.4892 9.066711 223.9714 8.077042 224.4535 6.884842 224.9356 5.400284 225.4177 3.688942 225.8998 1.510757 226.3819 1.298279 226.8641 4.577293 227.3462 7.665459 227.8283 10.45047 228.3104 13.21872 228.7925 16.06716 229.2746 19.01971 229.7568 22.08498 230.2389 25.26443 230.7210 28.58158 231.2031 32.03223 231.6852 35.69841 232.1673 39.36630 232.6495 42.91124 233.1316 46.32949 233.6137 49.59200 234.0958 52.42336 234.5779 55.11734 235.0600 58.45045 235.5422 62.55679 236.0243 67.16869 236.5064 72.22599 236.9885 77.92308 237.4706 83.60602 237.9527 89.01729 238.4349 94.41563 238.9170 100.3457 239.3991 106.6577 239.8812 113.7239 240.3633 121.7555 240.8454 130.9985 241.3276 140.5450 241.8097 150.2164 242.2918 160.1247 242.7739 170.5786 243.2560 182.3298 243.7381 193.5311 244.2203 203.5793 244.7024 212.6138 245.1845 220.1365 245.6666 226.6564 246.1487 231.4086 246.6308 232.9884 247.1130 230.9031 247.5951 226.4131 248.0772 219.7904 248.5593 210.6170 249.0414 200.6718 249.5235 189.6326 250.0057 178.0372 250.4878 166.4529 250.9699 154.4634 251.4520 143.1814 251.9341 133.1182 252.4162 124.3757 252.8984 116.0611 253.3805 108.0866 253.8626 100.5501 254.3447 93.81009 254.8268 87.87572 255.3089 82.51248 255.7911 77.74553 256.2732 73.58064 256.7553 69.76923 257.2374 66.35303 257.7195 63.23865 258.2017 60.30621 258.6838 57.53823 259.1659 54.94959 259.6480 52.48853 260.1301 50.16353 260.6122 48.15071 261.0944 46.51065 261.5765 45.11819 262.0586 43.79126 262.5407 42.41077 263.0228 41.44117 263.5049 41.12401 263.9871 41.42202 264.4692 41.38754 264.9513 40.88194 265.4334 40.26909 265.9155 39.89397 266.3976 39.84108 266.8798 39.74138 267.3619 39.46751 267.8440 39.06946 268.3261 39.00835 268.8082 39.40256 269.2903 39.88223 269.7725 40.09798 270.2546 39.94291 270.7367 39.99120 271.2188 40.32841 271.7009 40.92252 272.1830 41.70975 272.6652 42.75830 273.1473 43.79289 273.6294 44.64275 274.1115 45.29001 274.5936 45.71352 275.0757 45.73812 275.5579 45.54611 276.0400 45.68562 276.5221 46.27730 277.0042 46.73068 277.4863 46.71104 277.9684 46.22694 278.4506 45.62439 278.9327 44.93563 279.4148 44.20340 279.8969 43.45856 280.3790 42.70850 280.8611 42.04506 281.3433 41.63676 281.8254 41.48305 282.3075 40.90340 282.7896 39.79539 283.2717 38.52664 283.7538 37.73868 284.2360 37.48524 284.7181 37.23799 285.2002 36.52454 285.6823 35.41045 286.1644 34.92648 286.6465 35.15829 287.1287 35.71518 287.6108 36.14485 288.0929 36.44643 288.5750 36.70755 289.0571 36.88324 289.5392 37.04163 290.0214 37.43556 290.5035 38.06282 290.9856 38.93391 291.4677 40.14395 291.9498 41.65289 292.4319 43.14200 292.9141 44.40622 293.3962 45.66263 293.8783 47.43539 294.3604 49.72253 294.8425 52.31816 295.3246 55.05667 295.8068 57.99138 296.2889 61.24467 296.7710 64.93642 297.2531 68.91217 297.7352 72.82887 298.2173 76.69727 298.6995 80.79324 299.1816 85.36098 299.6637 90.27513 300.1458 95.14091 300.6279 99.88667 301.1100 104.6628 301.5922 109.5572 302.0743 114.5794 302.5564 119.7555 303.0385 125.3435 303.5206 131.0351 304.0027 136.4106 304.4849 141.2563 304.9670 146.2130 305.4491 152.0240 305.9312 158.3820 306.4133 164.5530 306.8954 169.9037 307.3776 175.0490 307.8597 180.5945 308.3418 186.6762 308.8239 192.6934 309.3060 198.1678 309.7881 203.3570 310.2703 208.4826 310.7524 213.8347 311.2345 219.0950 311.7166 223.9478 312.1987 228.3988 312.6808 232.6809 313.1630 237.1844 313.6451 241.5303 314.1272 245.3498 314.6093 248.4031 315.0914 250.9552 315.5735 253.3076 316.0557 255.3292 316.5378 256.3340 317.0199 255.6594 317.5020 254.1037 317.9841 252.2275 318.4662 250.4537 318.9484 248.0336 319.4305 244.4534 319.9126 239.9647 320.3947 235.2913 320.8768 231.1688 321.3589 226.5867 321.8411 220.9973 322.3232 214.1527 322.8053 206.7899 323.2874 198.5030 323.7695 189.8364 324.2516 181.6789 324.7338 174.9918 325.2159 168.2039 325.6980 160.7705 326.1801 152.4783 326.6622 144.2752 327.1443 136.1367 327.6265 128.1044 328.1086 120.1910 328.5907 112.3156 329.0728 104.7458 329.5549 97.52109 330.0370 90.61478 330.5192 84.06606 331.0013 77.91418 331.4834 72.03931 331.9655 66.29335 332.4476 60.59323 332.9297 55.13460 333.4119 49.92487 333.8940 44.98425 334.3761 40.51848 334.8582 36.82613 335.3403 33.28299 335.8224 29.52473 336.3046 25.27919 336.7867 21.61092 337.2688 18.59344 337.7509 16.09488 338.2330 13.82921 338.7151 11.86861 339.1973 9.960480 339.6794 7.914185 340.1615 5.722870 340.6436 3.957977 341.1257 2.698074 341.6078 1.735596 342.0899 0.8323060 342.5721 3.2960000E-03 343.0542 0.7491910 343.5363 1.465378 344.0184 2.090942 344.5005 2.364410 344.9826 2.258591 345.4648 1.979767 345.9469 1.704071 346.4290 1.419189 346.9111 1.050171 347.3932 0.5687410 347.8753 1.7700000E-02 348.3575 0.4557340 348.8396 0.8652950 349.3217 1.428970 349.8038 2.088287 350.2859 3.012604 350.7680 4.860565 351.2502 7.952240 351.7323 11.02043 352.2144 12.38313 352.6965 12.48135 353.1786 12.60919 353.6607 13.42134 354.1429 14.62540 354.6250 15.77205 355.1071 16.83151 355.5892 18.27306 356.0713 20.70810 356.5534 23.70885 357.0356 26.64197 357.5177 29.19180 357.9998 31.68109 358.4819 34.30937 358.9640 37.05499 359.4461 39.73351 359.9283 42.31465 360.4104 44.75056 360.8925 47.00545 361.3746 49.09048 361.8567 50.95503 362.3388 52.77515 362.8210 54.35291 363.3031 55.28691 363.7852 55.51654 364.2673 55.01610 364.7494 53.73447 365.2315 51.59969 365.7137 48.92070 366.1958 45.17984 366.6779 41.15570 367.1600 37.72896 367.6421 36.02263 368.1242 33.86488 368.6064 30.52234 369.0885 25.89478 369.5706 21.94292 370.0527 19.07022 370.5348 16.54495 371.0169 13.83594 371.4991 10.63048 371.9812 7.846329 372.4633 5.595276 372.9454 3.813644 373.4275 2.289093 373.9096 1.007294 374.3918 6.2148999E-02 374.8739 0.8555760 375.3560 1.299652 375.8381 1.915939 376.3202 2.873154 376.8023 3.781128 377.2845 3.916046 377.7666 3.125168 378.2487 2.499054 378.7308 2.490112 379.2129 2.970459 379.6950 3.119232 380.1772 2.898697 380.6593 2.345535 381.1414 1.329391 381.6235 1.9989001E-02 382.1056 0.9014280 382.5877 0.9954990 383.0699 0.7776950 383.5520 1.131424 384.0341 2.026138 384.5162 3.104721 384.9983 4.066620 385.4804 5.067062 385.9626 6.623962 386.4447 8.921616 386.9268 11.05347 387.4089 11.98407 387.8910 12.04260 388.3731 11.94902 388.8553 11.82047 389.3374 11.81561 389.8195 12.10597 390.3016 12.68153 390.7837 13.41917 391.2658 14.35150 391.7480 15.35577 392.2301 16.30692 392.7122 17.16936 393.1943 17.97722 393.6764 18.61508 394.1585 19.19267 394.6407 20.00563 395.1228 21.43069 395.6049 22.90448 396.0870 24.14319 396.5691 25.02997 397.0512 25.93498 397.5334 26.94458 398.0155 28.00920 398.4976 29.05299 398.9797 29.80023 399.4618 30.82010 399.9439 32.34602 400.4261 34.37061 400.9082 36.15866 401.3903 37.66029 401.8724 38.95360 402.3545 40.05672 402.8366 40.74927 403.3188 41.77698 403.8009 43.34938 404.2830 45.20619 404.7651 46.71594 405.2472 47.85210 405.7293 48.67607 406.2115 49.11861 406.6936 49.16144 407.1757 49.35754 407.6578 49.74994 408.1399 50.18356 408.6220 50.56464 409.1042 50.88847 409.5863 50.87975 410.0684 50.33540 410.5505 49.51430 411.0326 49.08522 411.5147 49.03050 411.9969 48.87642 412.4790 48.31387 412.9611 47.39272 413.4432 46.21771 413.9253 44.76280 414.4074 43.16600 414.8896 41.52034 415.3717 39.84065 415.8538 38.17075 416.3359 36.56746 416.8180 34.97215 417.3001 33.32552 417.7823 31.60925 418.2644 29.98956 418.7465 28.57695 419.2286 27.25481 419.7107 25.94502 420.1928 24.79869 420.6750 23.39870 421.1571 21.36845 421.6392 18.93576 422.1213 16.74651 422.6034 14.91237 423.0855 13.41197 423.5677 12.35139 424.0498 11.98485 424.5319 11.19901 425.0140 9.462997 425.4961 7.475876 425.9782 5.938965 426.4604 5.104141 426.9425 4.359940 427.4246 3.649811 427.9067 2.965561 428.3888 2.286926 428.8709 1.595413 429.3531 0.9447630 429.8352 0.3367770 430.3173 0.2407840 430.7994 0.6609650 431.2815 0.8969730 431.7636 1.017136 432.2458 1.131119 432.7279 1.264832 433.2100 1.361176 433.6921 1.448868 434.1742 1.521713 434.6563 1.413284 435.1385 1.068634 435.6206 0.6452790 436.1027 0.2262730 436.5848 9.0697996E-02 437.0669 1.0895000E-02 437.5490 0.6684270 438.0312 1.280182 438.5133 0.9147800 438.9954 0.1852570 439.4775 1.283752 439.9596 1.839447 440.4417 2.209625 440.9239 2.693115 441.4060 3.308472 441.8881 4.032150 442.3702 4.763275 442.8523 5.628052 443.3344 6.761154 443.8166 8.490509 444.2987 10.14699 444.7808 11.50702 445.2629 12.63362 445.7450 13.72273 446.2271 14.86079 446.7093 15.89738 447.1914 16.69853 447.6735 17.08614 448.1556 17.83926 448.6377 19.24115 449.1198 20.80965 449.6020 22.06735 450.0841 22.90953 450.5662 23.58968 451.0483 24.02603 451.5304 24.33575 452.0125 25.10628 452.4947 26.51599 452.9768 27.85542 453.4589 28.63362 453.9410 28.83603 454.4231 29.39493 454.9052 30.41360 455.3874 31.53914 455.8695 32.43205 456.3516 33.07997 456.8337 33.35341 457.3158 33.04320 457.7979 32.47963 458.2801 32.28136 458.7622 32.41562 459.2443 32.55290 459.7264 32.49675 460.2085 32.34676 460.6906 32.28593 461.1728 32.36377 461.6549 32.31386 462.1370 31.89174 462.6191 31.23393 463.1012 30.55310 463.5833 30.03099 464.0655 29.40842 464.5476 28.49371 465.0297 27.32359 465.5118 26.24791 465.9939 25.40053 466.4760 24.66994 466.9582 24.01747 467.4403 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