#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:57:00 +0300 (Thu, 24 May 2018) $ #$Revision: 836 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100031.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_2100031 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 3' _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 R120013.rod _rod_data_source.block 3500000 _rod_database.code 2100031 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 160.8812 0.0000000E+00 161.3633 0.1381840 161.8455 0.5873570 162.3276 2.178940 162.8097 6.895874 163.2918 13.15498 163.7739 20.58664 164.2560 28.80078 164.7382 37.81282 165.2203 47.34425 165.7024 56.71118 166.1845 65.62961 166.6666 74.14568 167.1487 82.21060 167.6309 90.42670 168.1130 97.62836 168.5951 102.8035 169.0772 106.1243 169.5593 108.5218 170.0414 110.5101 170.5236 111.8792 171.0057 112.3426 171.4878 111.3405 171.9699 109.7688 172.4520 108.2784 172.9341 106.8554 173.4163 105.4452 173.8984 103.5345 174.3805 101.6403 174.8626 100.6637 175.3447 101.2090 175.8268 102.6508 176.3090 104.3501 176.7911 106.2880 177.2732 108.5687 177.7553 110.1605 178.2374 110.5872 178.7195 110.4126 179.2017 108.8528 179.6838 107.2644 180.1659 107.8277 180.6480 110.5993 181.1301 114.6336 181.6122 119.6865 182.0944 125.4424 182.5765 130.7300 183.0586 135.0593 183.5407 138.5907 184.0228 141.7093 184.5049 144.3587 184.9871 146.9185 185.4692 149.9408 185.9513 153.3069 186.4334 156.3239 186.9155 158.6920 187.3976 160.4713 187.8798 161.7439 188.3619 162.3946 188.8440 162.9678 189.3261 163.8996 189.8082 165.2232 190.2903 167.5549 190.7725 171.4234 191.2546 176.6888 191.7367 182.0837 192.2188 187.3266 192.7009 193.2540 193.1830 200.8379 193.6652 210.0101 194.1473 221.3664 194.6294 235.1743 195.1115 251.3830 195.5936 269.4591 196.0757 289.1118 196.5579 310.9875 197.0400 337.3219 197.5221 368.5097 198.0042 399.7346 198.4863 429.8325 198.9684 458.7800 199.4506 483.7250 199.9327 505.2791 200.4148 521.8711 200.8969 529.7582 201.3790 528.7565 201.8611 519.7386 202.3433 501.6161 202.8254 473.4135 203.3075 441.9757 203.7896 407.3315 204.2717 370.7472 204.7538 335.5827 205.2360 301.9921 205.7181 270.9124 206.2002 242.8691 206.6823 217.9634 207.1644 196.0683 207.6465 177.4333 208.1287 161.7081 208.6108 147.4923 209.0929 134.8417 209.5750 123.5515 210.0571 113.6019 210.5392 104.9552 211.0214 97.09357 211.5035 90.04846 211.9856 83.84367 212.4677 78.53949 212.9498 74.60406 213.4319 70.69272 213.9140 65.64934 214.3962 58.76387 214.8783 53.25552 215.3604 49.81374 215.8425 47.95711 216.3246 45.75716 216.8067 42.99684 217.2889 40.01222 217.7710 36.86876 218.2531 33.28751 218.7352 30.06068 219.2173 27.74400 219.6994 26.21733 220.1816 24.89787 220.6637 23.98563 221.1458 22.81825 221.6279 20.80153 222.1100 17.19536 222.5921 14.67429 223.0743 13.80043 223.5564 14.19231 224.0385 13.97102 224.5206 12.90681 225.0027 11.62798 225.4848 10.51732 225.9670 9.677475 226.4491 8.785324 226.9312 7.696838 227.4133 6.504761 227.8954 5.657730 228.3775 5.314301 228.8597 5.140335 229.3418 4.964294 229.8239 4.827225 230.3060 4.581238 230.7881 4.167007 231.2702 3.623795 231.7524 3.198593 232.2345 2.999374 232.7166 2.770340 233.1987 2.351959 233.6808 1.620865 234.1629 0.9709010 234.6451 0.4383540 235.1272 5.3399999E-04 235.6093 0.4741210 236.0914 1.076035 236.5735 1.597519 237.0556 1.883316 237.5378 1.717865 238.0199 1.787323 238.5020 2.217148 238.9841 2.909103 239.4662 3.459183 239.9483 3.915329 240.4305 4.157913 240.9126 4.033981 241.3947 3.070908 241.8768 2.826202 242.3589 3.780396 242.8410 5.471176 243.3232 6.223236 243.8053 5.505692 244.2874 4.572083 244.7695 4.034836 245.2516 3.986191 245.7337 4.168808 246.2159 4.820465 246.6980 5.675262 247.1801 5.782089 247.6622 4.639297 248.1443 3.520020 248.6264 3.092239 249.1086 3.791763 249.5907 4.121063 250.0728 3.914124 250.5549 3.362183 251.0370 2.963303 251.5191 2.732437 252.0013 2.624573 252.4834 2.624298 252.9655 2.732147 253.4476 2.950104 253.9297 3.393295 254.4118 3.891800 254.8940 4.063293 255.3761 3.779602 255.8582 3.397186 256.3403 3.055969 256.8224 2.770798 257.3046 2.507889 257.7867 2.351532 258.2688 2.171356 258.7509 1.663574 259.2330 0.6524050 259.7151 0.3176120 260.1973 1.047684 260.6794 1.503433 261.1615 1.821808 261.6436 1.934967 262.1257 1.968994 262.6078 2.164459 263.0900 2.623474 263.5721 3.008057 264.0542 3.189590 264.5363 3.139725 265.0184 3.092270 265.5005 3.042709 265.9827 3.001282 266.4648 2.964508 266.9469 2.907928 267.4290 2.936600 267.9111 3.103806 268.3932 3.420029 268.8754 3.727982 269.3575 4.082901 269.8396 4.339615 270.3217 4.211349 270.8038 3.532608 271.2859 3.109955 271.7681 3.247818 272.2502 3.919647 272.7323 4.421890 273.2144 4.736465 273.6965 4.901535 274.1786 4.914215 274.6608 4.736679 275.1429 4.619354 275.6250 4.665756 276.1071 4.838135 276.5892 4.795181 277.0714 4.465881 277.5535 4.130493 278.0356 4.056183 278.5177 4.259460 278.9998 4.562500 279.4819 4.999115 279.9641 5.494080 280.4462 5.686386 280.9283 5.539459 281.4104 5.244217 281.8925 4.928360 282.3746 4.592270 282.8568 4.228561 283.3389 3.771225 283.8210 3.341232 284.3031 3.351685 284.7852 3.852737 285.2673 4.403000 285.7495 4.685349 286.2316 4.722107 286.7137 4.764374 287.1958 4.840652 287.6779 4.946457 288.1600 5.073944 288.6422 5.222977 289.1243 5.386459 289.6064 5.556992 290.0885 5.733841 290.5706 5.919464 291.0527 6.118118 291.5349 6.304749 292.0170 6.377258 292.4991 6.352341 292.9812 6.449692 293.4633 6.856171 293.9454 7.468216 294.4276 8.030502 294.9097 8.557587 295.3918 8.941193 295.8739 8.899139 296.3560 8.497284 296.8381 8.113083 297.3203 7.855499 297.8024 7.766983 298.2845 8.070786 298.7666 8.840668 299.2487 9.589249 299.7308 9.616379 300.2130 9.072250 300.6951 8.524994 301.1772 8.291763 301.6593 8.324463 302.1414 8.531006 302.6235 8.878464 303.1057 9.126205 303.5878 8.946243 304.0699 8.506332 304.5520 8.171402 305.0341 8.300674 305.5162 8.539154 305.9984 8.401978 306.4805 7.889740 306.9626 7.241898 307.4447 6.374725 307.9268 5.653824 308.4089 5.589172 308.8911 6.554413 309.3732 7.787445 309.8553 8.842712 310.3374 9.686920 310.8195 10.24657 311.3016 10.35974 311.7838 10.19566 312.2659 9.905014 312.7480 9.518311 313.2301 9.097229 313.7122 8.624786 314.1943 8.135666 314.6765 7.706741 315.1586 7.286087 315.6407 6.989349 316.1228 6.980728 316.6049 7.406021 317.0870 7.714050 317.5692 7.423340 318.0513 6.883652 318.5334 6.593033 319.0155 6.975906 319.4976 7.397842 319.9797 7.562592 320.4619 7.436310 320.9440 7.335770 321.4261 7.258743 321.9082 7.272568 322.3903 7.440506 322.8724 8.051300 323.3546 8.538040 323.8367 8.805298 324.3188 8.846054 324.8009 8.586899 325.2830 7.710434 325.7651 6.732208 326.2473 5.989502 326.7294 5.529877 327.2115 5.292297 327.6936 5.432251 328.1757 5.842102 328.6578 6.017380 329.1400 5.878326 329.6221 5.600601 330.1042 5.250092 330.5863 4.650772 331.0684 4.249817 331.5505 4.111694 332.0327 4.150787 332.5148 4.190750 332.9969 4.266022 333.4790 4.291504 333.9611 4.259567 334.4432 4.196213 334.9254 3.874710 335.4075 3.060257 335.8896 2.183746 336.3717 1.907562 336.8538 2.514236 337.3359 3.038620 337.8180 3.163086 338.3001 2.891586 338.7823 2.808151 339.2644 2.873398 339.7465 3.200638 340.2286 4.075180 340.7107 5.655182 341.1928 6.780060 341.6750 7.109680 342.1571 6.860413 342.6392 6.812103 343.1213 7.004257 343.6034 7.190292 344.0855 6.975266 344.5677 6.402283 345.0498 6.642609 345.5319 8.019882 346.0140 9.966660 346.4961 11.44814 346.9782 12.47169 347.4604 13.34798 347.9425 14.18295 348.4246 14.99918 348.9067 15.83720 349.3888 16.69449 349.8709 17.59732 350.3531 18.54558 350.8352 19.55759 351.3173 20.69748 351.7994 22.13866 352.2815 23.68282 352.7636 24.87778 353.2458 25.72017 353.7279 26.77185 354.2100 28.73134 354.6921 31.18893 355.1742 33.42188 355.6563 35.11862 356.1385 36.62453 356.6206 38.20866 357.1027 39.87938 357.5848 41.63377 358.0669 43.42145 358.5490 45.33517 359.0312 47.46072 359.5133 49.86180 359.9954 52.42818 360.4775 55.24068 360.9596 58.19110 361.4417 60.99921 361.9239 63.26126 362.4060 65.60930 362.8881 68.46579 363.3702 71.97820 363.8523 75.43999 364.3344 78.33781 364.8166 81.16388 365.2987 84.50761 365.7808 88.67000 366.2629 93.11072 366.7450 97.68930 367.2271 102.4014 367.7093 107.3405 368.1914 112.5657 368.6735 117.9875 369.1556 123.5916 369.6377 129.1297 370.1198 134.9992 370.6020 141.2789 371.0841 147.9037 371.5662 154.6771 372.0483 161.5270 372.5304 168.5035 373.0125 175.5947 373.4947 182.6076 373.9768 190.1681 374.4589 198.4954 374.9410 207.2797 375.4231 215.8638 375.9052 224.1322 376.3874 232.7201 376.8695 241.8295 377.3516 251.5650 377.8337 260.9449 378.3158 269.9232 378.7979 279.0398 379.2801 288.7532 379.7622 299.1739 380.2443 309.7186 380.7264 320.4540 381.2085 331.2410 381.6906 341.7741 382.1728 352.0020 382.6549 362.2771 383.1370 372.7190 383.6191 383.3528 384.1012 393.9509 384.5833 404.6533 385.0655 415.1090 385.5476 424.5470 386.0297 433.2915 386.5118 442.0052 386.9939 451.7051 387.4760 461.3792 387.9582 469.6380 388.4403 476.5158 388.9224 482.3360 389.4045 486.9042 389.8866 490.6684 390.3687 494.3256 390.8509 498.6802 391.3330 502.3801 391.8151 504.6399 392.2972 505.4141 392.7793 504.8197 393.2614 502.5675 393.7436 499.2873 394.2257 495.3850 394.7078 491.1124 395.1899 485.7236 395.6720 478.4644 396.1541 469.9570 396.6363 461.2587 397.1184 453.5783 397.6005 444.9207 398.0826 434.3970 398.5647 421.7751 399.0468 408.8614 399.5290 395.4893 400.0111 382.0111 400.4932 368.7637 400.9753 356.1072 401.4574 343.2323 401.9395 330.0998 402.4217 316.6591 402.9038 302.9873 403.3859 288.6245 403.8680 274.8327 404.3501 262.2713 404.8322 251.4154 405.3144 240.4252 405.7965 229.2770 406.2786 218.1077 406.7607 207.1613 407.2428 196.3878 407.7249 186.0830 408.2071 176.2909 408.6892 167.0434 409.1713 158.8915 409.6534 151.9384 410.1355 145.3866 410.6176 138.3781 411.0998 131.0376 411.5819 124.3055 412.0640 118.4157 412.5461 113.0902 413.0282 107.8898 413.5103 102.8081 413.9925 97.69232 414.4746 92.08516 414.9567 86.44510 415.4388 81.63371 415.9209 77.72520 416.4030 74.18961 416.8852 70.49907 417.3673 66.85254 417.8494 63.55927 418.3315 60.99017 418.8136 58.57825 419.2957 55.82774 419.7779 52.84158 420.2600 50.11722 420.7421 48.19685 421.2242 46.45174 421.7063 44.43440 422.1884 41.70477 422.6706 39.31557 423.1527 37.74747 423.6348 36.65045 424.1169 35.35600 424.5990 33.56761 425.0811 31.73744 425.5633 29.92261 426.0454 28.07497 426.5275 26.56520 427.0096 25.47940 427.4917 24.64165 427.9738 23.96655 428.4560 23.75563 428.9381 23.02953 429.4202 21.41580 429.9023 19.27811 430.3844 17.85995 430.8665 17.40625 431.3487 17.00262 431.8308 16.10889 432.3129 14.69023 432.7950 13.63322 433.2771 13.02025 433.7592 12.58772 434.2414 11.95016 434.7235 11.13484 435.2056 10.48720 435.6877 10.29170 436.1698 10.21631 436.6519 9.340714 437.1341 7.717590 437.6162 6.282776 438.0983 5.866669 438.5804 6.058975 439.0625 6.217361 439.5446 6.297195 440.0268 6.123505 440.5089 5.267242 440.9910 4.045837 441.4731 3.121750 441.9552 3.175125 442.4373 3.308441 442.9195 2.831879 443.4016 1.743561 443.8837 0.8300170 444.3658 0.3627320 444.8479 0.2253270 445.3300 0.3444210 445.8122 1.068604 446.2943 1.566727 446.7764 1.693802 447.2585 1.496704 447.7406 1.095047 448.2227 3.0792000E-02 448.7049 0.7672730 449.1870 0.8934170 449.6691 0.1411900 450.1512 2.3270000E-02 450.6333 0.6997070 451.1154 1.680267 451.5976 2.355942 452.0797 2.700455 452.5618 2.760864 453.0439 2.394348 453.5260 1.821472 454.0081 1.760315 454.4903 2.274323 454.9724 2.888199 455.4545 3.502823 455.9366 4.054306 456.4187 3.963226 456.9008 3.108673 457.3830 2.190460 457.8651 2.294434 458.3472 3.068985 458.8293 3.326965 459.3114 2.321472 459.7935 0.9919590 460.2757 0.5211490 460.7578 0.7980350 461.2399 1.234009 461.7220 1.708862 462.2041 2.038589 462.6862 1.960129 463.1684 1.332718 463.6505 0.7680360 464.1326 0.8595120 464.6147 1.117538 465.0968 0.9046940 465.5789 0.4960020 466.0611 1.854858 466.5432 2.882935 467.0253 3.571762 467.5074 3.988831 467.9895 3.792969 468.4716 3.610916 468.9538 3.756668 469.4359 4.440628 469.9180 4.974426 470.4001 5.271881 470.8822 5.481522 471.3643 5.817490 471.8465 6.277313 472.3286 6.878586 472.8107 7.708496 473.2928 8.682068 473.7749 9.301727 474.2570 9.485275 474.7392 9.721268 475.2213 10.39207 475.7034 11.45122 476.1855 12.63676 476.6676 13.97354 477.1497 15.26271 477.6319 16.11371 478.1140 16.66177 478.5961 17.33130 479.0782 18.42747 479.5603 19.66850 480.0424 20.73288 480.5246 21.64101 481.0067 22.51558 481.4888 23.29962 481.9709 24.15688 482.4530 25.21710 482.9352 26.48474 483.4173 28.00336 483.8994 29.93971 484.3815 32.11101 484.8636 34.21805 485.3457 36.24425 485.8279 38.13747 486.3100 39.75294 486.7921 41.10269 487.2742 42.79897 487.7563 45.09509 488.2384 47.50887 488.7206 49.67055 489.2027 51.15845 489.6848 53.56943 490.1669 57.21855 490.6490 61.48306 491.1311 65.44264 491.6133 68.99872 492.0954 72.67160 492.5775 76.57172 493.0596 80.72333 493.5417 85.44551 494.0238 90.72589 494.5060 95.90228 494.9881 100.1450 495.4702 103.8864 495.9523 108.3100 496.4344 113.5440 496.9165 119.4427 497.3987 126.2392 497.8808 133.5840 498.3629 140.6827 498.8450 146.7935 499.3271 152.9175 499.8092 159.6563 500.2914 167.0576 500.7735 174.5919 501.2556 181.9352 501.7377 189.4784 502.2198 197.5577 502.7019 206.6621 503.1841 215.5208 503.6662 223.5854 504.1483 231.5210 504.6304 240.0272 505.1125 249.5345 505.5946 258.6337 506.0768 267.1796 506.5589 275.1747 507.0410 282.8635 507.5231 290.2435 508.0052 297.5002 508.4873 304.9073 508.9695 312.3260 509.4516 319.0920 509.9337 325.2782 510.4158 330.7455 510.8979 335.2351 511.3800 338.8106 511.8622 341.6971 512.3443 344.1039 512.8264 345.6062 513.3085 345.4651 513.7906 343.9160 514.2728 341.8177 514.7549 339.9448 515.2370 337.6374 515.7191 334.1192 516.2012 329.2123 516.6833 323.8346 517.1655 318.4021 517.6476 312.8401 518.1297 307.0059 518.6118 301.0109 519.0939 294.4678 519.5760 287.0712 520.0582 279.1442 520.5403 271.2633 521.0224 263.7568 521.5045 256.0137 521.9866 247.6358 522.4688 238.5805 522.9509 230.3885 523.4330 223.2531 523.9151 216.6230 524.3972 210.2155 524.8793 204.0516 525.3615 197.3643 525.8436 189.8900 526.3257 182.2400 526.8078 175.5152 527.2899 169.5364 527.7720 163.5082 528.2542 156.9801 528.7363 150.4149 529.2184 144.1988 529.7005 138.4183 530.1826 133.2400 530.6647 129.2927 531.1469 125.6988 531.6290 121.5667 532.1111 116.6557 532.5932 111.9322 533.0753 108.0410 533.5574 104.4110 534.0396 100.5095 534.5217 95.67194 535.0038 91.19719 535.4859 87.32356 535.9680 83.92621 536.4501 80.55568 536.9323 77.10538 537.4144 73.87482 537.8965 71.06497 538.3786 68.69719 538.8607 66.15955 539.3428 63.46436 539.8250 60.60643 540.3071 57.32939 540.7892 53.77547 541.2713 51.11070 541.7534 49.73700 542.2355 48.72688 542.7177 46.71976 543.1998 43.97121 543.6819 41.33920 544.1640 39.43068 544.6461 37.70148 545.1282 35.49838 545.6104 32.93587 546.0925 30.67284 546.5746 29.19963 547.0567 28.04442 547.5388 26.92188 548.0209 25.83415 548.5031 24.64615 548.9852 23.39528 549.4673 21.99219 549.9494 20.31792 550.4315 17.92656 550.9136 15.97179 551.3958 14.71577 551.8779 13.93019 552.3600 12.95895 552.8421 11.75607 553.3242 10.50711 553.8063 9.222198 554.2885 7.935333 554.7706 6.997360 555.2527 6.441620 555.7348 5.889847 556.2169 5.033936 556.6990 3.929474 557.1812 2.599548 557.6633 0.9345250 558.1454 0.5007630 558.6275 0.9008640 559.1096 0.7244870 559.5917 0.7828370 560.0739 1.593430 560.5560 2.536865 561.0381 3.451996 561.5202 4.280228 562.0023 4.805161 562.4844 4.656921 562.9666 4.466385 563.4487 4.508423 563.9308 4.814911 564.4129 5.235077 564.8950 5.927841 565.3771 6.564438 565.8593 6.808502 566.3414 6.511185 566.8235 6.520172 567.3056 7.058685 567.7877 7.716705 568.2698 7.657211 568.7520 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