#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:38:01 +0300 (Thu, 24 May 2018) $ #$Revision: 916 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100036.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_2100036 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 4' _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 R120013.rod _rod_data_source.block 3500000 _rod_database.code 2100036 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 103.1743 0.0000000E+00 103.6564 1.979095 104.1385 1.523071 104.6207 0.1395260 105.1028 0.2809140 105.5849 0.6291200 106.0670 2.968018 106.5491 5.522583 107.0313 6.879211 107.5134 6.756042 107.9955 5.827789 108.4776 4.315491 108.9597 1.890289 109.4418 0.1406250 109.9240 0.8793330 110.4061 0.9601140 110.8882 0.1976320 111.3703 2.713043 111.8524 6.383118 112.3345 10.71994 112.8167 15.95535 113.2988 21.64154 113.7809 27.80634 114.2630 34.31784 114.7451 41.06424 115.2272 47.91977 115.7094 54.92688 116.1915 62.16803 116.6736 69.00702 117.1557 76.66089 117.6378 85.66394 118.1199 95.89487 118.6021 106.7985 119.0842 117.7903 119.5663 128.9357 120.0484 141.4293 120.5305 155.2628 121.0126 170.4181 121.4948 187.0116 121.9769 205.1194 122.4590 224.1581 122.9411 243.2757 123.4232 262.6444 123.9053 283.4566 124.3875 306.2203 124.8696 330.7399 125.3517 356.1874 125.8338 382.2039 126.3159 409.7801 126.7980 439.2272 127.2802 470.5072 127.7623 503.0711 128.2444 537.0075 128.7265 572.3027 129.2086 607.6785 129.6907 643.5928 130.1729 679.2613 130.6550 714.1362 131.1371 748.1962 131.6192 781.8180 132.1013 815.2623 132.5834 848.2477 133.0656 882.3589 133.5477 917.0174 134.0298 952.8858 134.5119 990.7477 134.9940 1030.727 135.4761 1072.238 135.9583 1113.609 136.4404 1153.059 136.9225 1194.452 137.4046 1237.966 137.8867 1283.705 138.3688 1331.122 138.8510 1380.101 139.3331 1431.059 139.8152 1485.039 140.2973 1542.804 140.7794 1601.870 141.2615 1661.372 141.7437 1721.192 142.2258 1782.354 142.7079 1845.913 143.1900 1910.366 143.6721 1973.497 144.1542 2035.988 144.6364 2095.757 145.1185 2152.051 145.6006 2205.459 146.0827 2250.714 146.5648 2286.098 147.0469 2311.458 147.5291 2325.122 148.0112 2326.937 148.4933 2315.760 148.9754 2288.704 149.4575 2243.019 149.9396 2183.572 150.4218 2112.237 150.9039 2030.870 151.3860 1941.766 151.8681 1845.357 152.3502 1741.814 152.8323 1638.393 153.3145 1532.493 153.7966 1429.197 154.2787 1327.588 154.7608 1228.975 155.2429 1134.642 155.7250 1044.940 156.2072 959.9910 156.6893 881.9896 157.1714 810.5572 157.6535 744.4453 158.1356 683.0748 158.6177 626.4114 159.0999 574.1749 159.5820 526.3719 160.0641 483.5041 160.5462 444.0031 161.0283 408.2537 161.5104 375.5116 161.9926 345.5132 162.4747 318.2632 162.9568 293.0928 163.4389 269.9499 163.9210 248.7076 164.4031 228.8943 164.8853 210.6165 165.3674 193.6987 165.8495 178.3298 166.3316 164.5865 166.8137 152.0586 167.2958 140.4562 167.7780 129.6293 168.2601 119.4255 168.7422 109.7964 169.2243 100.7329 169.7064 92.47711 170.1885 85.35318 170.6707 78.76608 171.1528 72.16260 171.6349 65.62418 172.1170 59.44528 172.5991 53.94461 173.0812 49.15050 173.5634 44.43607 174.0455 39.43344 174.5276 34.76668 175.0097 30.84258 175.4918 27.59229 175.9739 24.63216 176.4561 21.50784 176.9382 17.94130 177.4203 15.08098 177.9024 13.32201 178.3845 11.87122 178.8666 10.49469 179.3488 9.087738 179.8309 7.487686 180.3130 5.435425 180.7951 2.369293 181.2772 0.2100370 181.7593 0.5914610 182.2415 0.9030150 182.7236 1.349930 183.2057 2.079712 183.6878 2.800095 184.1699 3.034363 184.6520 2.316986 185.1342 2.036789 185.6163 2.520813 186.0984 3.314804 186.5805 3.946167 187.0626 4.273743 187.5447 4.451065 188.0269 4.740662 188.5090 5.195129 188.9911 5.543991 189.4732 5.738525 189.9553 5.787750 190.4374 5.734406 190.9196 5.662170 191.4017 5.345032 191.8838 4.379700 192.3659 2.747757 192.8480 1.085114 193.3301 0.2641600 193.8123 1.385071 194.2944 2.594406 194.7765 3.912369 195.2586 5.451920 195.7407 7.209091 196.2228 9.177933 196.7050 11.48083 197.1871 14.32881 197.6692 17.70020 198.1513 21.06583 198.6334 24.38000 199.1155 27.60577 199.5977 30.85193 200.0798 34.09328 200.5619 36.97275 201.0440 39.25313 201.5261 40.97710 202.0082 41.82469 202.4904 41.49634 202.9725 40.41313 203.4546 38.59897 203.9367 36.11160 204.4188 33.15433 204.9009 29.88469 205.3831 26.10898 205.8652 22.64024 206.3473 19.42645 206.8294 16.55698 207.3115 14.13406 207.7936 12.16646 208.2758 10.56734 208.7579 9.287277 209.2400 8.580505 209.7221 7.636063 210.2042 6.087601 210.6863 4.599091 211.1685 3.637421 211.6506 3.282822 212.1327 3.268478 212.6148 3.200623 213.0969 3.000000 213.5790 2.937164 214.0612 3.127853 214.5433 3.375641 215.0254 3.510895 215.5075 3.500870 215.9896 3.424423 216.4717 3.390106 216.9539 3.376160 217.4360 3.483963 217.9181 3.830154 218.4002 4.237030 218.8823 4.515945 219.3644 4.621658 219.8466 4.663269 220.3287 4.792191 220.8108 5.026566 221.2929 5.251190 221.7750 5.512939 222.2571 5.728867 222.7393 5.721405 223.2214 5.415192 223.7035 5.128784 224.1856 5.350006 224.6677 6.033447 225.1498 6.677490 225.6320 7.213409 226.1141 7.618332 226.5962 7.804794 227.0783 7.694931 227.5604 7.552368 228.0425 7.633926 228.5247 7.919235 229.0068 8.293808 229.4889 8.750229 229.9710 9.228424 230.4531 9.623199 230.9352 9.907684 231.4174 10.17723 231.8995 10.56509 232.3816 11.02077 232.8637 11.37039 233.3458 11.46106 233.8279 11.36478 234.3101 11.29431 234.7922 11.17905 235.2743 11.19562 235.7564 11.49570 236.2385 12.00146 236.7206 12.54643 237.2028 13.05699 237.6849 13.53789 238.1670 14.01869 238.6491 14.60950 239.1312 14.87082 239.6133 14.53839 240.0955 13.89949 240.5776 13.34235 241.0597 13.08980 241.5418 13.08765 242.0239 13.14003 242.5060 13.50290 242.9882 13.66678 243.4703 13.28426 243.9524 12.62144 244.4345 12.09900 244.9166 11.98984 245.3987 12.17764 245.8809 12.09003 246.3630 11.46353 246.8451 10.87761 247.3272 10.46159 247.8093 10.18376 248.2914 10.04750 248.7736 10.07442 249.2557 10.15665 249.7378 9.811554 250.2199 8.233246 250.7020 7.328613 251.1841 7.851456 251.6663 8.944321 252.1484 9.558716 252.6305 9.172928 253.1126 8.128967 253.5947 7.509750 254.0768 7.882339 254.5590 8.022293 255.0411 7.734467 255.5232 7.226166 256.0053 6.670959 256.4874 6.146179 256.9695 5.706390 257.4517 5.476196 257.9338 5.571899 258.4159 5.768982 258.8980 6.209549 259.3801 6.687973 259.8622 6.968262 260.3444 6.971130 260.8265 6.826141 261.3086 6.770462 261.7907 6.762238 262.2728 6.938492 262.7549 7.579727 263.2371 8.260956 263.7192 8.533997 264.2013 8.287674 264.6834 7.762848 265.1655 7.286499 265.6476 6.816071 266.1298 6.556412 266.6119 6.632690 267.0940 6.859100 267.5761 7.134506 268.0582 7.415329 268.5403 7.539307 269.0225 7.286102 269.5046 6.549896 269.9867 6.017395 270.4688 5.845749 270.9509 5.789673 271.4330 5.669678 271.9152 5.468918 272.3973 5.226578 272.8794 4.978714 273.3615 4.716766 273.8436 4.382141 274.3257 3.792953 274.8079 3.259293 275.2900 3.070236 275.7721 3.231857 276.2542 3.521210 276.7363 3.875046 277.2184 4.206818 277.7006 4.124802 278.1827 3.187210 278.6648 2.191132 279.1469 1.724640 279.6290 1.745285 280.1111 1.837448 280.5933 1.767807 281.0754 1.568863 281.5575 1.402206 282.0396 1.305618 282.5217 1.228012 283.0038 1.139282 283.4860 1.035309 283.9681 0.9159700 284.4502 0.7984160 284.9323 0.6379550 285.4144 0.3269200 285.8965 0.2538450 286.3787 0.6867520 286.8608 0.6312560 287.3429 0.2123870 287.8250 0.1269070 288.3071 0.2601620 288.7892 0.2173000 289.2714 1.8021001E-02 289.7535 0.3597110 290.2356 0.6892090 290.7177 0.8976440 291.1998 0.9836730 291.6819 0.9008330 292.1641 0.5566410 292.6462 0.2012330 293.1283 0.1165010 293.6104 0.2702790 294.0925 0.4925540 294.5746 0.8710780 295.0568 1.247879 295.5389 1.308334 296.0210 1.000305 296.5031 0.4190220 296.9852 0.7790530 297.4673 2.269821 297.9495 3.040665 298.4316 2.258072 298.9137 0.7637020 299.3958 0.1748810 299.8779 0.4388580 300.3600 0.5855100 300.8422 1.060120 301.3243 1.657639 301.8064 2.001755 302.2885 1.929672 302.7706 1.648239 303.2527 1.324356 303.7349 0.9449160 304.2170 0.7055510 304.6991 0.7895200 305.1812 1.028336 305.6633 1.200745 306.1454 1.278000 306.6276 1.289825 307.1097 1.298279 307.5918 1.297607 308.0739 1.111618 308.5560 0.4994050 309.0381 0.1686100 309.5203 0.4176790 310.0024 0.1922450 310.4845 9.5670000E-03 310.9666 0.1698150 311.4487 0.6696930 311.9308 1.216888 312.4130 1.842148 312.8951 2.360962 313.3772 2.621811 313.8593 2.644226 314.3414 2.510666 314.8235 2.020309 315.3057 1.413696 315.7878 1.414612 316.2699 2.324921 316.7520 3.260376 317.2341 3.499023 317.7162 3.271698 318.1984 3.044250 318.6805 3.001617 319.1626 3.045776 319.6447 2.999039 320.1268 2.832550 320.6089 2.729126 321.0911 2.799133 321.5732 2.998779 322.0553 3.295197 322.5374 3.737259 323.0195 4.185898 323.5016 4.486832 323.9838 4.642502 324.4659 4.775345 324.9480 4.953613 325.4301 5.110229 325.9122 5.133072 326.3943 4.982132 326.8765 4.880112 327.3586 5.106216 327.8407 5.571381 328.3228 5.733246 328.8049 5.316559 329.2870 4.765961 329.7692 4.565857 330.2513 4.684525 330.7334 4.787247 331.2155 4.609802 331.6976 4.310226 332.1797 4.302292 332.6619 4.718857 333.1440 5.176224 333.6261 5.298523 334.1082 5.213943 334.5903 5.222473 335.0724 5.552628 335.5546 5.951248 336.0367 6.009674 336.5188 5.684082 337.0009 5.476608 337.4830 5.792435 337.9651 6.387558 338.4473 6.779343 338.9294 6.788818 339.4115 6.788605 339.8936 7.071777 340.3757 7.615631 340.8578 8.244659 341.3400 8.918015 341.8221 9.631821 342.3042 10.31226 342.7863 10.90038 343.2684 11.75870 343.7505 13.50250 344.2327 15.61766 344.7148 16.73515 345.1969 16.34612 345.6790 15.54384 346.1611 15.57257 346.6432 16.29774 347.1254 17.11064 347.6075 17.80183 348.0896 18.51131 348.5717 19.42786 349.0538 20.58084 349.5359 21.81470 350.0181 23.05908 350.5002 24.30327 350.9823 25.50327 351.4644 26.69058 351.9465 27.77965 352.4286 28.51096 352.9108 29.00905 353.3929 29.95538 353.8750 31.81133 354.3571 34.21770 354.8392 36.24042 355.3214 37.76283 355.8035 39.19255 356.2856 40.50119 356.7677 41.83981 357.2498 43.52904 357.7319 45.69743 358.2141 48.03712 358.6962 50.11324 359.1783 51.85289 359.6604 53.76323 360.1425 56.06700 360.6246 58.50822 361.1068 60.80354 361.5889 62.95537 362.0710 65.12001 362.5531 67.36971 363.0352 69.73488 363.5173 72.51810 363.9995 76.06981 364.4816 79.67111 364.9637 82.95639 365.4458 86.00722 365.9279 89.02893 366.4100 92.09821 366.8922 95.28894 367.3743 98.83455 367.8564 102.8410 368.3385 107.0223 368.8206 111.4692 369.3027 116.0255 369.7849 120.4345 370.2670 124.6207 370.7491 128.8301 371.2312 133.3992 371.7133 138.3816 372.1954 143.5399 372.6776 149.2223 373.1597 154.7576 373.6418 159.5326 374.1239 163.7173 374.6060 168.1086 375.0881 173.4453 375.5703 179.6708 376.0524 185.4347 376.5345 190.1810 377.0166 195.1479 377.4987 200.7509 377.9808 206.7343 378.4630 212.7592 378.9451 218.6712 379.4272 224.4765 379.9093 230.1744 380.3914 235.7448 380.8735 241.2769 381.3557 246.9254 381.8378 252.4333 382.3199 257.5084 382.8020 262.1988 383.2841 266.9045 383.7662 272.1924 384.2484 278.2982 384.7305 283.4550 385.2126 286.8896 385.6947 290.0814 386.1768 293.4453 386.6589 296.9124 387.1411 300.3048 387.6232 303.5711 388.1053 306.6339 388.5874 309.2473 389.0695 311.5672 389.5516 313.1084 390.0338 313.5557 390.5159 313.4112 390.9980 313.1526 391.4801 312.9093 391.9622 312.4098 392.4443 311.3079 392.9265 309.6133 393.4086 307.5717 393.8907 305.1407 394.3728 302.3601 394.8549 299.3600 395.3370 296.0719 395.8192 292.2814 396.3013 287.8724 396.7834 282.8321 397.2655 277.1162 397.7476 270.6294 398.2297 263.8648 398.7119 256.7904 399.1940 249.6185 399.6761 242.6859 400.1582 236.1503 400.6403 229.7749 401.1224 223.4267 401.6046 217.0153 402.0867 210.3315 402.5688 203.2077 403.0509 195.9238 403.5330 188.7450 404.0151 181.6681 404.4973 174.7858 404.9794 168.1146 405.4615 161.6692 405.9436 155.5213 406.4257 149.7482 406.9078 144.0548 407.3900 138.1562 407.8721 132.1687 408.3542 126.5412 408.8363 121.3405 409.3184 116.4989 409.8005 112.2278 410.2827 108.3576 410.7648 104.3723 411.2469 100.0381 411.7290 95.48030 412.2111 90.93225 412.6932 86.19972 413.1754 81.94344 413.6575 78.55103 414.1396 75.54880 414.6217 72.36609 415.1038 68.93710 415.5859 65.66982 416.0681 63.03748 416.5502 61.13972 417.0323 58.75272 417.5144 55.34138 417.9965 52.08185 418.4786 49.45924 418.9608 47.34174 419.4429 45.41846 419.9250 43.53799 420.4071 41.70320 420.8892 39.92981 421.3713 38.42470 421.8535 36.66620 422.3356 34.31355 422.8177 31.93883 423.2998 29.95889 423.7819 28.43428 424.2640 27.24197 424.7462 26.33720 425.2283 25.75856 425.7104 24.82115 426.1925 23.08669 426.6746 21.45395 427.1567 20.13782 427.6389 19.09808 428.1210 18.31467 428.6031 17.81654 429.0852 17.40652 429.5673 16.60776 430.0494 15.22548 430.5316 14.15337 431.0137 14.14237 431.4958 14.14668 431.9779 13.35117 432.4600 11.76450 432.9421 10.23239 433.4243 9.505112 433.9064 9.389755 434.3885 9.039032 434.8706 8.365814 435.3527 7.562546 435.8348 6.619064 436.3170 5.647781 436.7991 4.837219 437.2812 4.239639 437.7633 3.813034 438.2454 3.612320 438.7275 3.593262 439.2097 3.462204 439.6918 3.121902 440.1739 2.621552 440.6560 1.958939 441.1381 1.098801 441.6202 0.4306950 442.1024 0.1107940 442.5845 1.3504000E-02 443.0666 3.5156000E-02 443.5487 0.1560670 444.0308 0.3536380 444.5129 0.6850590 444.9951 1.088760 445.4772 1.018753 445.9593 1.3763000E-02 446.4414 0.8764340 446.9235 1.101501 447.4056 0.9783780 447.8878 0.9665220 448.3699 1.220360 448.8520 1.532799 449.3341 1.556145 449.8162 1.053398 450.2983 0.9523470 450.7805 1.651535 451.2626 2.322243 451.7447 2.489594 452.2268 2.255394 452.7089 2.002243 453.1910 1.996559 453.6732 2.147430 454.1553 2.036179 454.6374 1.328934 455.1195 0.9410480 455.6016 1.370682 456.0837 1.910919 456.5659 1.847206 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