#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:13 +0300 (Thu, 26 Apr 2018) $ #$Revision: 496 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100010.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_2100010 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 _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 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 R060277.rod _rod_data_source.block 3500000 _rod_database.code 2100010 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 91.53320 0.0000000E+00 92.01532 386.9326 92.49744 0.4736330 92.97955 2.733398 93.46167 183.1230 93.94379 224.8584 94.42590 157.4541 94.90802 91.14062 95.39014 59.76562 95.87225 83.40332 96.35437 92.77441 96.83649 42.20410 97.31860 24.50684 97.80072 64.87891 98.28284 73.83105 98.76495 64.51465 99.24707 33.24316 99.72919 55.05273 100.2113 131.5859 100.6934 149.0332 101.1755 137.0879 101.6577 155.3496 102.1398 259.1260 102.6219 460.0928 103.1040 677.0068 103.5861 923.3291 104.0682 1169.366 104.5504 1393.569 105.0325 1593.761 105.5146 1790.168 105.9967 2005.605 106.4788 2238.347 106.9609 2495.869 107.4431 2778.755 107.9252 3085.058 108.4073 3418.393 108.8894 3771.821 109.3715 4151.715 109.8536 4556.740 110.3358 4979.876 110.8179 5444.832 111.3000 5974.593 111.7821 6564.820 112.2642 7172.092 112.7463 7760.420 113.2285 8375.265 113.7106 9048.332 114.1927 9772.583 114.6748 10584.19 115.1569 11518.05 115.6390 12577.11 116.1212 13790.25 116.6033 15133.76 117.0854 16623.58 117.5675 18280.31 118.0496 20116.77 118.5317 22138.05 119.0139 24343.87 119.4960 26725.95 119.9781 29339.52 120.4602 32262.00 120.9423 35428.16 121.4244 38737.85 121.9066 42139.63 122.3887 45658.81 122.8708 48979.37 123.3529 52069.91 123.8350 55061.29 124.3171 57979.22 124.7993 60840.95 125.2814 63649.06 125.7635 66404.63 126.2456 69088.46 126.7277 71866.97 127.2098 74660.05 127.6920 77581.88 128.1741 80750.12 128.6562 84161.20 129.1383 87867.16 129.6204 91980.35 130.1025 96447.37 130.5847 101191.7 131.0668 106149.7 131.5489 111353.7 132.0310 116879.4 132.5131 122734.2 132.9952 129086.7 133.4774 135912.4 133.9595 143216.0 134.4416 151114.5 134.9237 159652.2 135.4058 168845.0 135.8879 178865.3 136.3701 189589.9 136.8522 201246.3 137.3343 214096.4 137.8164 228278.4 138.2985 243439.3 138.7806 259364.6 139.2628 277182.0 139.7449 293641.1 140.2270 310170.3 140.7091 324766.1 141.1912 336249.8 141.6733 344027.9 142.1555 347526.3 142.6376 344501.8 143.1197 331944.1 143.6018 315574.9 144.0839 294080.9 144.5660 269278.9 145.0482 243404.8 145.5303 217474.5 146.0124 191871.9 146.4945 168961.0 146.9766 148535.0 147.4587 130328.1 147.9409 114465.8 148.4230 100826.6 148.9051 88974.08 149.3872 78708.83 149.8693 70227.38 150.3514 62683.60 150.8336 56250.17 151.3157 50656.75 151.7978 45718.27 152.2799 41428.44 152.7620 37599.75 153.2441 34181.37 153.7263 31118.62 154.2084 28364.41 154.6905 26006.50 155.1726 23959.03 155.6547 22012.91 156.1368 20138.48 156.6190 18460.08 157.1011 17045.13 157.5832 15835.84 158.0653 14708.96 158.5474 13587.71 159.0295 12478.85 159.5117 11478.92 159.9938 10629.22 160.4759 9857.104 160.9580 9156.934 161.4401 8515.753 161.9222 7912.980 162.4044 7329.196 162.8865 6755.340 163.3686 6238.869 163.8507 5800.569 164.3328 5392.825 164.8149 4997.185 165.2971 4610.256 165.7792 4250.059 166.2613 3936.009 166.7434 3690.049 167.2255 3435.420 167.7076 3146.652 168.1898 2866.165 168.6719 2632.755 169.1540 2450.564 169.6361 2287.920 170.1182 2098.224 170.6003 1858.554 171.0825 1648.572 171.5646 1488.803 172.0467 1355.846 172.5288 1216.027 173.0109 1057.072 173.4930 911.4678 173.9752 851.1201 174.4573 890.2646 174.9394 900.3486 175.4215 814.9888 175.9036 674.6226 176.3857 571.5059 176.8679 537.3306 177.3500 537.6157 177.8321 527.7222 178.3142 510.5684 178.7963 481.2769 179.2784 427.2104 179.7606 351.5913 180.2427 290.3145 180.7248 261.3306 181.2069 244.7148 181.6890 220.4497 182.1711 185.7627 182.6533 159.4077 183.1354 166.6738 183.6175 212.8862 184.0996 244.0010 184.5817 231.1650 185.0638 210.2866 185.5460 194.9497 186.0281 187.8516 186.5102 198.9917 186.9923 255.6514 187.4744 391.3384 187.9565 484.7144 188.4387 475.2661 188.9208 454.1836 189.4029 482.0044 189.8850 576.1694 190.3671 720.2871 190.8492 891.2051 191.3314 1101.881 191.8135 1323.493 192.2956 1515.235 192.7777 1731.691 193.2598 2037.707 193.7419 2457.265 194.2241 2943.222 194.7062 3376.732 195.1883 3861.470 195.6704 4148.526 196.1525 4206.688 196.6346 4069.751 197.1168 3738.180 197.5989 3206.118 198.0810 2553.593 198.5631 2006.375 199.0452 1577.151 199.5273 1217.726 200.0095 941.9590 200.4916 732.3555 200.9737 556.6602 201.4558 399.0356 201.9379 282.0537 202.4200 170.6899 202.9022 122.4863 203.3843 88.48389 203.8664 68.83789 204.3485 61.53418 204.8306 49.60889 205.3127 17.62012 205.7949 21.66943 206.2770 32.22607 206.7591 3.336426 207.2412 36.83545 207.7233 29.69189 208.2054 13.22705 208.6876 46.66309 209.1697 50.08301 209.6518 34.47559 210.1339 16.06982 210.6160 9.566406 211.0981 32.47607 211.5803 40.93848 212.0624 33.79932 212.5445 21.32764 213.0266 8.153564 213.5087 33.00659 213.9908 27.09399 214.4730 18.80908 214.9551 74.18628 215.4372 100.6206 215.9193 92.26611 216.4014 93.87769 216.8836 128.5688 217.3657 168.9854 217.8478 199.4739 218.3299 217.4707 218.8120 229.7122 219.2941 245.6729 219.7763 269.6228 220.2584 282.8171 220.7405 272.9727 221.2226 257.3506 221.7047 246.4390 222.1868 243.2500 222.6690 245.8281 223.1511 252.4788 223.6332 267.6182 224.1153 276.4351 224.5974 275.6985 225.0795 270.4033 225.5617 264.7190 226.0438 259.6155 226.5259 252.2158 227.0080 234.8667 227.4901 189.1655 227.9722 169.4678 228.4544 208.3315 228.9365 251.4409 229.4186 247.5974 229.9007 185.8440 230.3828 103.3469 230.8649 66.77954 231.3471 122.0044 231.8292 151.2014 232.3113 146.3884 232.7934 122.8755 233.2755 83.06641 233.7576 30.68335 234.2398 15.74121 234.7219 23.44116 235.2040 44.00146 235.6861 86.82812 236.1682 90.04565 236.6503 77.47485 237.1325 71.43579 237.6146 77.56274 238.0967 84.39600 238.5788 73.72900 239.0609 33.87524 239.5430 3.148682 240.0252 15.92700 240.5073 25.97046 240.9894 25.62769 241.4715 14.62964 241.9536 3.687256 242.4357 10.08569 242.9179 41.12671 243.4000 55.94067 243.8821 36.65381 244.3642 5.754150 244.8463 15.92920 245.3284 24.82568 245.8106 18.15527 246.2927 17.21191 246.7748 83.42432 247.2569 125.6545 247.7390 120.4817 248.2211 93.77441 248.7033 76.95361 249.1854 75.59326 249.6675 75.68945 250.1496 56.06104 250.6317 20.94092 251.1138 5.395508 251.5960 31.87793 252.0781 75.31836 252.5602 105.0195 253.0423 117.9907 253.5244 119.0532 254.0065 101.6821 254.4887 73.94629 254.9708 59.42090 255.4529 79.42627 255.9350 109.8071 256.4171 112.0024 256.8992 78.39844 257.3813 46.56445 257.8635 50.80322 258.3456 74.67383 258.8277 91.74854 259.3098 95.43701 259.7919 88.49170 260.2740 67.69678 260.7562 25.75049 261.2383 0.1621090 261.7204 36.76074 262.2025 96.67090 262.6846 129.8696 263.1667 110.2114 263.6489 72.91406 264.1310 71.52246 264.6131 115.2109 265.0952 150.7563 265.5773 147.4448 266.0594 127.6250 266.5416 107.4868 267.0237 86.64453 267.5058 74.01953 267.9879 88.22754 268.4700 136.8687 268.9521 178.4263 269.4343 201.2412 269.9164 210.3267 270.3985 203.8247 270.8806 181.1362 271.3627 156.7261 271.8448 147.5996 272.3270 154.0625 272.8091 158.2959 273.2912 170.0894 273.7733 171.9785 274.2554 143.5366 274.7375 81.14697 275.2197 13.89600 275.7018 23.46045 276.1839 24.59961 276.6660 31.24805 277.1481 60.18115 277.6302 87.72900 278.1124 94.88525 278.5945 83.56885 279.0766 75.68066 279.5587 96.79297 280.0408 151.4897 280.5229 199.3633 281.0051 214.7646 281.4872 244.1997 281.9693 321.2847 282.4514 434.0020 282.9335 540.6606 283.4156 598.3784 283.8978 605.6221 284.3799 636.8398 284.8620 710.0542 285.3441 790.2666 285.8262 875.0811 286.3083 960.0410 286.7905 1034.415 287.2726 1086.462 287.7547 1117.477 288.2368 1150.890 288.7189 1182.886 289.2010 1230.522 289.6832 1305.161 290.1653 1392.146 290.6474 1469.705 291.1295 1521.786 291.6116 1557.274 292.0938 1617.790 292.5759 1738.487 293.0580 1843.365 293.5401 1899.357 294.0222 1935.310 294.5043 1987.282 294.9865 2072.797 295.4686 2174.233 295.9507 2247.625 296.4328 2282.483 296.9149 2300.885 297.3970 2285.939 297.8792 2269.962 298.3613 2287.342 298.8434 2347.292 299.3255 2421.829 299.8076 2461.208 300.2897 2444.425 300.7719 2434.059 301.2540 2437.156 301.7361 2447.303 302.2182 2462.777 302.7003 2481.147 303.1824 2499.438 303.6646 2516.799 304.1467 2535.648 304.6288 2532.458 305.1109 2482.889 305.5930 2439.746 306.0751 2433.911 306.5573 2459.246 307.0394 2486.294 307.5215 2485.493 308.0036 2454.807 308.4857 2454.127 308.9678 2537.707 309.4500 2593.709 309.9321 2567.531 310.4142 2489.535 310.8963 2426.878 311.3784 2430.256 311.8605 2487.599 312.3427 2493.309 312.8248 2395.821 313.3069 2299.445 313.7890 2219.039 314.2711 2153.427 314.7532 2101.788 315.2354 2063.037 315.7175 2029.827 316.1996 1985.338 316.6817 1922.418 317.1638 1861.343 317.6459 1821.712 318.1281 1777.681 318.6102 1696.706 319.0923 1569.933 319.5744 1428.099 320.0565 1330.648 320.5386 1307.183 321.0208 1269.414 321.5029 1220.403 321.9850 1153.679 322.4671 1046.671 322.9492 907.3584 323.4313 780.2422 323.9135 720.6943 324.3956 749.0244 324.8777 741.6436 325.3598 664.7627 325.8419 580.7012 326.3240 508.1816 326.8062 447.4922 327.2883 390.7656 327.7704 331.2686 328.2525 270.7178 328.7346 222.9229 329.2167 196.1484 329.6989 173.0156 330.1810 154.0010 330.6631 134.1934 331.1452 105.7383 331.6273 64.82031 332.1094 16.21191 332.5916 31.10645 333.0737 90.62695 333.5558 126.9297 334.0379 123.4785 334.5200 104.1172 335.0021 94.20020 335.4843 101.3223 335.9664 109.3604 336.4485 87.28320 336.9306 16.71094 337.4127 28.96387 337.8948 3.408203 338.3770 26.56738 338.8591 21.53906 339.3412 140.3096 339.8233 274.8350 340.3055 369.5654 340.7876 419.2842 341.2697 476.4258 341.7518 535.5762 342.2339 608.3096 342.7160 707.7783 343.1982 825.0791 343.6803 939.1035 344.1624 1032.022 344.6445 1110.817 345.1266 1211.697 345.6087 1345.527 346.0909 1485.220 346.5730 1615.555 347.0551 1747.727 347.5372 1892.516 348.0193 2054.953 348.5014 2236.572 348.9836 2453.377 349.4657 2723.573 349.9478 2963.523 350.4299 3102.078 350.9120 3232.843 351.3941 3427.291 351.8763 3697.752 352.3584 3999.315 352.8405 4285.969 353.3226 4558.320 353.8047 4838.255 354.2868 5126.601 354.7690 5426.539 355.2511 5735.123 355.7332 6055.312 356.2153 6392.812 356.6974 6749.410 357.1795 7126.244 357.6617 7528.531 358.1438 7953.750 358.6259 8405.879 359.1080 8884.852 359.5901 9387.420 360.0722 9914.855 360.5544 10466.08 361.0365 11042.66 361.5186 11650.13 362.0007 12283.16 362.4828 12969.85 362.9649 13756.25 363.4471 14588.18 363.9292 15390.67 364.4113 16138.42 364.8934 16945.46 365.3755 17910.98 365.8576 19017.85 366.3398 20173.67 366.8219 21372.74 367.3040 22604.06 367.7861 23849.59 368.2682 25109.68 368.7503 26415.07 369.2325 27753.66 369.7146 29160.45 370.1967 30693.21 370.6788 32365.00 371.1609 34139.57 371.6430 35994.26 372.1252 37934.05 372.6073 39932.17 373.0894 41940.76 373.5715 44036.87 374.0536 46257.83 374.5357 48596.08 375.0179 51083.88 375.5000 53726.77 375.9821 56508.58 376.4642 59404.22 376.9463 62390.40 377.4284 65489.79 377.9106 68713.02 378.3927 72044.34 378.8748 75442.30 379.3569 78890.31 379.8390 82443.65 380.3211 86210.51 380.8033 90215.72 381.2854 94302.19 381.7675 98430.31 382.2496 102630.5 382.7317 106939.4 383.2138 111360.2 383.6960 115878.7 384.1781 120522.6 384.6602 125267.8 385.1423 130052.2 385.6244 134883.1 386.1065 139739.9 386.5887 144621.2 387.0708 149498.6 387.5529 154355.3 388.0350 159188.9 388.5171 163990.2 388.9992 168766.9 389.4814 173627.1 389.9635 178254.7 390.4456 182666.4 390.9277 186844.0 391.4098 190874.7 391.8919 194707.7 392.3741 198152.7 392.8562 201011.5 393.3383 203296.4 393.8204 204941.6 394.3025 205997.6 394.7846 206426.0 395.2668 206257.4 395.7489 205439.3 396.2310 203886.3 396.7131 201543.0 397.1952 198430.1 397.6773 194600.6 398.1595 189885.9 398.6416 184613.4 399.1237 178758.8 399.6058 172488.2 400.0879 165849.6 400.5700 158886.2 401.0522 151800.1 401.5343 144719.1 402.0164 137659.4 402.4985 130684.6 402.9806 123721.4 403.4627 116934.8 403.9449 110340.5 404.4270 103981.0 404.9091 97944.23 405.3912 92301.31 405.8733 86999.81 406.3554 81939.59 406.8376 77076.07 407.3197 72462.57 407.8018 68150.52 408.2839 64093.12 408.7660 60310.43 409.2481 56778.00 409.7303 53484.04 410.2124 50399.04 410.6945 47526.71 411.1766 44828.24 411.6587 42296.46 412.1408 39934.19 412.6230 37725.18 413.1051 35666.20 413.5872 33756.98 414.0693 32052.98 414.5514 30475.73 415.0335 28906.28 415.5157 27331.84 415.9978 25830.63 416.4799 24450.73 416.9620 23191.88 417.4441 22024.15 417.9262 20978.43 418.4084 19979.29 418.8905 18971.79 419.3726 17979.85 419.8547 17083.04 420.3368 16320.26 420.8189 15621.99 421.3011 14877.13 421.7832 14064.24 422.2653 13302.30 422.7474 12606.88 423.2295 11966.37 423.7116 11374.82 424.1938 10828.66 424.6759 10312.81 425.1580 9816.076 425.6401 9338.159 426.1222 8856.355 426.6043 8359.040 427.0865 7871.933 427.5686 7385.614 428.0507 6916.329 428.5328 6490.360 429.0149 6116.162 429.4970 5771.484 429.9792 5412.954 430.4613 5017.980 430.9434 4655.513 431.4255 4320.738 431.9076 4015.002 432.3897 3744.355 432.8719 3503.326 433.3540 3276.574 433.8361 3053.225 434.3182 2834.939 434.8003 2630.670 435.2824 2450.131 435.7646 2271.062 436.2467 2081.335 436.7288 1893.734 437.2109 1718.342 437.6930 1557.940 438.1751 1423.298 438.6573 1336.632 439.1394 1302.099 439.6215 1259.100 440.1036 1204.652 440.5857 1132.692 441.0678 1031.983 441.5500 909.6992 442.0321 792.7383 442.5142 693.8809 442.9963 608.7656 443.4784 530.8076 443.9605 461.0293 444.4427 390.1064 444.9248 310.5186 445.4069 228.8818 445.8890 153.8066 446.3711 79.37695 446.8532 28.26562 447.3354 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44.86716 1223.543 8.149567 1224.025 6.795044 1224.508 22.58798 1224.990 52.28214 1225.472 75.92047 1225.954 67.46097 1226.436 46.43423 1226.918 20.11517 1227.400 4.797760 1227.882 37.82681 1228.365 108.9208 1228.847 147.1479 1229.329 121.1459 1229.811 101.3914 1230.293 126.8587 1230.775 134.8143 1231.257 78.30206 1231.739 26.79846 1232.221 27.65747 1232.703 57.26611 1233.186 94.22299 1233.668 134.1149 1234.150 141.1340 1234.632 101.5248 1235.114 84.33188 1235.596 94.63815 1236.078 105.6058 1236.560 113.9558 1237.043 110.9426 1237.525 89.84155 1238.007 69.99017 1238.489 81.07047 1238.971 62.60614 1239.453 96.55780 1239.935 64.93817 1240.417 69.97415 1240.900 97.83453 1241.382 114.8138 1241.864 118.4227 1242.346 120.1200 1242.828 128.1919 1243.310 135.4217 1243.792 140.2578 1244.274 137.2301 1244.756 108.5728 1245.239 82.13159 1245.721 92.64728 1246.203 118.9930 1246.685 130.7278 1247.167 125.6432 1247.649 102.9374 1248.131 51.18512 1248.613 19.35132 1249.095 21.29053 1249.578 31.17505 1250.060 45.86554 1250.542 67.71692 1251.024 110.5561 1251.506 139.6191 1251.988 105.2588 1252.470 29.51001 1252.952 0.7073970 1253.435 15.68066 1253.917 35.54376 1254.399 58.38055 1254.881 94.21881 1255.363 142.2312 1255.845 159.5810 1256.327 126.9670 1256.809 92.12494 1257.292 102.5544 1257.774 132.1666 1258.256 157.9114 1258.738 170.5601 1259.220 145.1088 1259.702 103.7764 1260.184 84.11670 1260.666 85.49622 1261.148 86.21753 1261.630 80.31860 1262.113 84.36292 1262.595 114.0322 1263.077 140.0655 1263.559 154.7034 1264.041 163.5459 1264.523 167.6165 1265.005 168.1042 1265.487 165.5729 1265.970 160.4953 1266.452 154.2667 1266.934 146.9302 1267.416 132.5586 1267.898 107.9094 1268.380 107.0562 1268.862 135.5702 1269.344 138.9745 1269.827 99.21295 1270.309 62.75592 1270.791 63.47070 1271.273 82.99591 1271.755 101.5230 1272.237 116.5627 1272.719 127.3807 1273.201 128.8727 1273.683 104.9855 1274.166 66.30035 1274.648 28.93634 1275.130 3.008911 1275.612 18.80261 1276.094 104.1633 1276.576 158.5303 1277.058 108.9257 1277.540 66.61072 1278.022 80.72839 1278.505 109.0256 1278.987 131.3661 1279.469 146.5548 1279.951 156.4222 1280.433 157.7626 1280.915 134.4360 1281.397 81.91998 1281.879 37.26602 1282.362 1.553253 1282.844 2.377533 1283.326 40.59082 1283.808 81.74756 1284.290 95.54874 1284.772 78.52948 1285.254 47.50043 1285.736 0.0000000E+00