#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:57:04 +0300 (Thu, 24 May 2018) $ #$Revision: 837 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100032.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100032 loop_ _publ_author_name 'Howard, C. J.' 'Sabine, T. M.' 'Dickson, F.' _publ_section_title ; Structural and thermal parameters for rutile and anatase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 462 _journal_page_last 468 _journal_paper_doi 10.1107/S010876819100335X _journal_volume 47 _journal_year 1991 _chemical_compound_source 'Synthetic 2' _chemical_formula_sum 'O2 Ti' _chemical_name_mineral Anatase _space_group_IT_number 141 _symmetry_space_group_name_Hall 'I 4bw 2bw -1bw' _symmetry_space_group_name_H-M 'I 41/a m d :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.7845 _cell_length_b 3.7845 _cell_length_c 9.5143 _cell_volume 136.268 _exptl_crystal_density_diffrn 3.894 _cod_original_sg_symbol_H-M 'I 41/a m d' _cod_original_formula_sum 'Ti O2' _cod_database_code 9015929 _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 R120064.rod _rod_data_source.block 3500000 _rod_database.code 2100032 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 9015929 COD http://www.crystallography.net/cod/9015929.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 192.7009 0.0000000E+00 193.1830 1.906342 193.6652 5.847900 194.1473 10.74826 194.6294 16.29068 195.1115 22.27863 195.5936 28.41977 196.0757 34.93677 196.5579 41.05960 197.0400 45.57477 197.5221 48.51697 198.0042 49.57135 198.4863 48.15479 198.9684 44.23053 199.4506 39.82745 199.9327 34.98416 200.4148 29.82904 200.8969 24.74066 201.3790 19.60651 201.8611 14.89685 202.3433 10.88644 202.8254 7.803131 203.3075 4.980530 203.7896 2.918335 204.2717 1.317780 204.7538 0.2044370 205.2360 0.1380000 205.7181 0.1971130 206.2002 0.2542110 206.6823 0.3079530 207.1644 0.2409360 207.6465 5.2216001E-02 208.1287 0.1791990 208.6108 0.2753600 209.0929 0.1659850 209.5750 0.2001650 210.0571 0.7461240 210.5392 2.087708 211.0214 2.530823 211.5035 1.623871 211.9856 0.1453250 212.4677 0.9834590 212.9498 0.5165410 213.4319 0.1108700 213.9140 0.1888430 214.3962 0.5066530 214.8783 0.8735960 215.3604 0.7692260 215.8425 0.2656560 216.3246 0.2563780 216.8067 0.8369140 217.2889 1.435852 217.7710 2.081299 218.2531 2.764771 218.7352 3.371460 219.2173 3.816010 219.6994 4.204590 220.1816 4.527100 220.6637 4.777130 221.1458 5.504486 221.6279 6.063080 222.1100 6.253540 222.5921 6.859955 223.0743 8.349609 223.5564 9.890778 224.0385 10.63864 224.5206 10.69675 225.0027 10.42874 225.4848 10.60825 225.9670 10.93430 226.4491 10.90985 226.9312 11.00522 227.4133 11.42276 227.8954 11.99545 228.3775 12.56119 228.8597 12.90778 229.3418 12.80939 229.8239 12.21823 230.3060 12.10822 230.7881 12.15799 231.2702 12.42081 231.7524 12.44891 232.2345 12.17740 232.7166 12.35635 233.1987 12.54172 233.6808 12.81192 234.1629 12.73938 234.6451 12.40707 235.1272 11.73486 235.6093 11.35968 236.0914 11.29422 236.5735 11.15408 237.0556 11.07315 237.5378 11.57278 238.0199 11.96619 238.5020 12.01010 238.9841 11.72641 239.4662 11.24591 239.9483 10.61087 240.4305 10.13431 240.9126 9.609314 241.3947 8.979401 241.8768 8.112640 242.3589 7.001831 242.8410 5.820190 243.3232 5.005829 243.8053 4.630280 244.2874 4.524017 244.7695 4.657288 245.2516 5.300995 245.7337 5.558350 246.2159 5.292603 246.6980 4.625702 247.1801 3.963226 247.6622 3.373199 248.1443 2.671295 248.6264 1.665131 249.1086 0.1161500 249.5907 1.029846 250.0728 0.6393430 250.5549 0.8005980 251.0370 1.597046 251.5191 1.549377 252.0013 1.165375 252.4834 0.5572200 252.9655 0.6199950 253.4476 1.044861 253.9297 0.3325200 254.4118 0.9638060 254.8940 1.580994 255.3761 1.167084 255.8582 0.6968690 256.3403 0.6422420 256.8224 1.275330 257.3046 1.314728 257.7867 0.3222050 258.2688 1.001343 258.7509 1.161377 259.2330 0.4194030 259.7151 1.964600 260.1973 2.827301 260.6794 2.899384 261.1615 2.606934 261.6436 1.730896 262.1257 0.6805420 262.6078 0.1815800 263.0900 0.4194030 263.5721 0.7853390 264.0542 1.082428 264.5363 1.314362 265.0184 1.619629 265.5005 2.176941 265.9827 2.635529 266.4648 2.351715 266.9469 0.9497380 267.4290 9.1858000E-02 267.9111 0.1967470 268.3932 0.7077940 268.8754 1.265533 269.3575 1.364502 269.8396 1.268066 270.3217 1.380188 270.8038 1.916321 271.2859 1.957672 271.7681 0.9274900 272.2502 1.122955 272.7323 1.965851 273.2144 1.273254 273.6965 1.5900001E-02 274.1786 0.9938660 274.6608 1.692535 275.1429 1.888580 275.6250 1.349274 276.1071 0.2066960 276.5892 0.4322810 277.0714 0.4178770 277.5535 0.2721250 278.0356 0.6147160 278.5177 1.537384 278.9998 2.008545 279.4819 1.696198 279.9641 0.7952270 280.4462 0.1171880 280.9283 0.3635860 281.4104 0.5252990 281.8925 0.1355290 282.3746 0.8139950 282.8568 1.589935 283.3389 2.049438 283.8210 2.265961 284.3031 2.447052 284.7852 2.585449 285.2673 2.633575 285.7495 2.401520 286.2316 1.927948 286.7137 1.900909 287.1958 2.554718 287.6779 3.468445 288.1600 3.786560 288.6422 3.503296 289.1243 2.942047 289.6064 2.266754 290.0885 1.490204 290.5706 0.7194820 291.0527 1.9073000E-02 291.5349 0.7708440 292.0170 1.690125 292.4991 2.728485 292.9812 3.607361 293.4633 4.148438 293.9454 4.396942 294.4276 4.374847 294.9097 4.002350 295.3918 3.707428 295.8739 4.086578 296.3560 5.035522 296.8381 6.117493 297.3203 7.349792 297.8024 8.515228 298.2845 9.076172 298.7666 8.982574 299.2487 8.762970 299.7308 9.000916 300.2130 9.558258 300.6951 10.02206 301.1772 10.15579 301.6593 10.14847 302.1414 10.27112 302.6235 10.51883 303.1057 10.84363 303.5878 11.21628 304.0699 11.60370 304.5520 11.92554 305.0341 12.10120 305.5162 12.25131 305.9984 12.59262 306.4805 13.05621 306.9626 13.30112 307.4447 13.03668 307.9268 12.58661 308.4089 12.31088 308.8911 12.28265 309.3732 12.29715 309.8553 12.26767 310.3374 12.15500 310.8195 11.84641 311.3016 10.93665 311.7838 10.12653 312.2659 10.09125 312.7480 11.15143 313.2301 12.31094 313.7122 13.34720 314.1943 14.11121 314.6765 14.23499 315.1586 13.03317 315.6407 11.39301 316.1228 9.781403 316.6049 8.289734 317.0870 7.226379 317.5692 6.812103 318.0513 6.778473 318.5334 6.783600 319.0155 6.756226 319.4976 6.682190 319.9797 6.567596 320.4619 6.444214 320.9440 6.220642 321.4261 5.764008 321.9082 5.221039 322.3903 4.728912 322.8724 4.472046 323.3546 4.113983 323.8367 3.408264 324.3188 2.357056 324.8009 1.582184 325.2830 1.444427 325.7651 1.508911 326.2473 1.522034 326.7294 1.531036 327.2115 1.341675 327.6936 0.8991390 328.1757 0.2467350 328.6578 0.4541320 329.1400 1.471252 329.6221 2.364532 330.1042 3.003387 330.5863 3.096008 331.0684 3.132446 331.5505 3.183014 332.0327 3.162354 332.5148 2.866211 332.9969 2.444641 333.4790 1.631744 333.9611 0.1604000 334.4432 2.404724 334.9254 3.911865 335.4075 3.984314 335.8896 3.251312 336.3717 2.477997 336.8538 1.520874 337.3359 1.002075 337.8180 1.154266 338.3001 1.952026 338.7823 3.029755 339.2644 4.459564 339.7465 5.921173 340.2286 7.092529 340.7107 7.944550 341.1928 8.745392 341.6750 9.521729 342.1571 10.30466 342.6392 11.04099 343.1213 11.71341 343.6034 12.58719 344.0855 13.93100 344.5677 15.68661 345.0498 17.51776 345.5319 19.40356 346.0140 21.29135 346.4961 22.87521 346.9782 24.18546 347.4604 25.91821 347.9425 28.75345 348.4246 32.36108 348.9067 35.35208 349.3888 37.54163 349.8709 39.57309 350.3531 41.99225 350.8352 44.85507 351.3173 48.35330 351.7994 53.20844 352.2815 58.56769 352.7636 62.92438 353.2458 66.27280 353.7279 69.47250 354.2100 72.83563 354.6921 76.59628 355.1742 81.21503 355.6563 87.54279 356.1385 94.09216 356.6206 99.24048 357.1027 103.2845 357.5848 107.5517 358.0669 112.8265 358.5490 118.7610 359.0312 125.0560 359.5133 131.8466 359.9954 138.7293 360.4775 145.2311 360.9596 151.7079 361.4417 158.7805 361.9239 166.7100 362.4060 175.3836 362.8881 184.9194 363.3702 195.4933 363.8523 206.0470 364.3344 215.2908 364.8166 224.6645 365.2987 235.9103 365.7808 250.7946 366.2629 265.9186 366.7450 280.1281 367.2271 293.4117 367.7093 307.5705 368.1914 323.0071 368.6735 339.2491 369.1556 356.1259 369.6377 372.9374 370.1198 390.7484 370.6020 409.6783 371.0841 429.6293 371.5662 450.3262 372.0483 471.1620 372.5304 493.1443 373.0125 516.9081 373.4947 542.9871 373.9768 568.6833 374.4589 593.4562 374.9410 618.5719 375.4231 645.8347 375.9052 676.0021 376.3874 706.7291 376.8695 736.7227 377.3516 766.4594 377.8337 798.2827 378.3158 832.8124 378.7979 868.9310 379.2801 905.3976 379.7622 942.5753 380.2443 979.3018 380.7264 1015.443 381.2085 1051.441 381.6906 1088.826 382.1728 1127.436 382.6549 1167.179 383.1370 1207.851 383.6191 1249.482 384.1012 1290.549 384.5833 1331.221 385.0655 1371.681 385.5476 1411.952 386.0297 1452.283 386.5118 1491.465 386.9939 1529.298 387.4760 1565.917 387.9582 1601.832 388.4403 1637.391 388.9224 1671.678 389.4045 1704.317 389.8866 1734.847 390.3687 1762.863 390.8509 1788.440 391.3330 1810.836 391.8151 1829.936 392.2972 1845.619 392.7793 1857.777 393.2614 1867.031 393.7436 1872.282 394.2257 1872.942 394.7078 1868.798 395.1899 1860.184 395.6720 1846.971 396.1541 1829.321 396.6363 1807.572 397.1184 1781.524 397.6005 1751.682 398.0826 1718.206 398.5647 1681.097 399.0468 1640.047 399.5290 1592.785 400.0111 1542.877 400.4932 1493.161 400.9753 1444.700 401.4574 1394.888 401.9395 1343.363 402.4217 1290.340 402.9038 1237.921 403.3859 1186.015 403.8680 1134.972 404.3501 1084.653 404.8322 1035.302 405.3144 987.1808 405.7965 940.5839 406.2786 895.4726 406.7607 852.0671 407.2428 810.3243 407.7249 770.4238 408.2071 732.8841 408.6892 697.4308 409.1713 663.4554 409.6534 630.8022 410.1355 599.7207 410.6176 570.5396 411.0998 543.0119 411.5819 516.6212 412.0640 491.2429 412.5461 466.9828 413.0282 443.2235 413.5103 420.2505 413.9925 398.9442 414.4746 380.0293 414.9567 362.7868 415.4388 346.5317 415.9209 331.1117 416.4030 316.2340 416.8852 301.3293 417.3673 286.6898 417.8494 272.7394 418.3315 259.3476 418.8136 246.8295 419.2957 235.4702 419.7779 225.2391 420.2600 215.1870 420.7421 204.5404 421.2242 194.1871 421.7063 185.0966 422.1884 177.7871 422.6706 170.7689 423.1527 163.5187 423.6348 156.2856 424.1169 149.5034 424.5990 143.3057 425.0811 137.3995 425.5633 131.6406 426.0454 125.9574 426.5275 120.7909 427.0096 116.1506 427.4917 111.9438 427.9738 108.1874 428.4560 105.4540 428.9381 101.9053 429.4202 96.97614 429.9023 91.21246 430.3844 86.26331 430.8665 82.34460 431.3487 78.71484 431.8308 74.98608 432.3129 71.15704 432.7950 67.57452 433.2771 64.21606 433.7592 61.23102 434.2414 58.77435 434.7235 56.83905 435.2056 55.37787 435.6877 54.81873 436.1698 54.43420 436.6519 52.34015 437.1341 48.62463 437.6162 44.89569 438.0983 42.52618 438.5804 40.87146 439.0625 38.74078 439.5446 35.79584 440.0268 32.84479 440.5089 30.54517 440.9910 28.76239 441.4731 27.25525 441.9552 26.20483 442.4373 25.13879 442.9195 23.63934 443.4016 21.70605 443.8837 19.91553 444.3658 18.46667 444.8479 17.25940 445.3300 16.24207 445.8122 15.69580 446.2943 14.92609 446.7764 13.62341 447.2585 11.99817 447.7406 10.59351 448.2227 9.753479 448.7049 8.831482 449.1870 7.599731 449.6691 6.007019 450.1512 4.487793 450.6333 2.987366 451.1154 1.653015 451.5976 0.6215210 452.0797 8.7890998E-02 452.5618 0.4501950 453.0439 0.2828370 453.5260 0.1564330 454.0081 6.8480998E-02 454.4903 1.079651 454.9724 1.950623 455.4545 2.000549 455.9366 1.379517 456.4187 1.136047 456.9008 1.313049 457.3830 1.847778 457.8651 3.049500 458.3472 4.624939 458.8293 5.494080 459.3114 4.898987 459.7935 3.878174 460.2757 3.759888 460.7578 4.416199 461.2399 5.165039 461.7220 5.765747 462.2041 6.163757 462.6862 6.204590 463.1684 5.756409 463.6505 5.432678 464.1326 5.707520 464.6147 6.234619 465.0968 6.572205 465.5789 6.465332 466.0611 6.250366 466.5432 6.147522 467.0253 6.101440 467.5074 5.556030 467.9895 4.122253 468.4716 2.421753 468.9538 0.7726440 469.4359 0.6039430 469.9180 2.407104 470.4001 4.988647 470.8822 7.764404 471.3643 9.835449 471.8465 10.99072 472.3286 12.00336 472.8107 12.94128 473.2928 13.87158 473.7749 15.42188 474.2570 17.69421 474.7392 19.99353 475.2213 21.65784 475.7034 22.81720 476.1855 24.33887 476.6676 26.30243 477.1497 28.70294 477.6319 31.72498 478.1140 35.20813 478.5961 38.57971 479.0782 41.51306 479.5603 44.25842 480.0424 47.11847 480.5246 50.08301 481.0067 52.96698 481.4888 55.17474 481.9709 57.50909 482.4530 60.69763 482.9352 65.02496 483.4173 69.83478 483.8994 74.94934 484.3815 80.38007 484.8636 86.09247 485.3457 92.80591 485.8279 99.02710 486.3100 103.8204 486.7921 107.2162 487.2742 112.0977 487.7563 119.2723 488.2384 127.1910 488.7206 134.9788 489.2027 142.4913 489.6848 150.1781 490.1669 157.9850 490.6490 166.0538 491.1311 174.7650 491.6133 184.0567 492.0954 193.8756 492.5775 204.1536 493.0596 214.9609 493.5417 226.7943 494.0238 239.6000 494.5060 252.9860 494.9881 266.4498 495.4702 280.1811 495.9523 295.1733 496.4344 311.5831 496.9165 328.6574 497.3987 345.4742 497.8808 362.4891 498.3629 380.2374 498.8450 398.8557 499.3271 418.3953 499.8092 438.7076 500.2914 460.0171 500.7735 481.8006 501.2556 503.9520 501.7377 526.9769 502.2198 551.2708 502.7019 577.6321 503.1841 603.9888 503.6662 629.9719 504.1483 655.9731 504.6304 682.1527 505.1125 708.3967 505.5946 734.4739 506.0768 760.7015 506.5589 786.8522 507.0410 812.5076 507.5231 837.9451 508.0052 861.9856 508.4873 884.5657 508.9695 905.3940 509.4516 923.8320 509.9337 939.8578 510.4158 953.3566 510.8979 964.1769 511.3800 972.4294 511.8622 978.1600 512.3443 981.6205 512.8264 982.1500 513.3085 978.5853 513.7906 971.3601 514.2728 961.8638 514.7549 951.0497 515.2370 938.1761 515.7191 921.8008 516.2012 901.5737 516.6833 881.6609 517.1655 865.4694 517.6476 849.6386 518.1297 831.1934 518.6118 806.8406 519.0939 783.0948 519.5760 761.1000 520.0582 740.4991 520.5403 719.7865 521.0224 699.6614 521.5045 678.7892 521.9866 656.3251 522.4688 632.1620 522.9509 609.8717 523.4330 589.6619 523.9151 570.4825 524.3972 551.6630 524.8793 533.2689 525.3615 514.5712 525.8436 495.2421 526.3257 476.2351 526.8078 459.4857 527.2899 444.5373 527.7720 429.5804 528.2542 413.5839 528.7363 397.5855 529.2184 382.7400 529.7005 369.0676 530.1826 356.0724 530.6647 343.7772 531.1469 331.9430 531.6290 320.0903 532.1111 308.1182 532.5932 296.7619 533.0753 286.6540 533.5574 277.0851 534.0396 267.5066 534.5217 257.4021 535.0038 247.7155 535.4859 238.5571 535.9680 229.8883 536.4501 221.4053 536.9323 212.9170 537.4144 204.9415 537.8965 197.8026 538.3786 191.5377 538.8607 185.6365 539.3428 180.3465 539.8250 174.7790 540.3071 167.5421 540.7892 159.0200 541.2713 152.2899 541.7534 148.2543 542.2355 145.0616 542.7177 140.0103 543.1998 133.5892 543.6819 127.4907 544.1640 122.8240 544.6461 118.6853 545.1282 114.1118 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