#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:07:15 +0300 (Thu, 26 Apr 2018) $ #$Revision: 647 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100016.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_2100016 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 R120064 _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 R120064.rod _rod_data_source.block 3500000 _rod_database.code 2100016 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 107.0313 0.0000000E+00 107.5134 0.7565310 107.9955 1.348511 108.4776 1.558502 108.9597 0.3243710 109.4418 0.3516850 109.9240 0.3275150 110.4061 2.0450000E-03 110.8882 0.1669620 111.3703 5.6823999E-02 111.8524 0.3501890 112.3345 0.1876530 112.8167 1.966614 113.2988 4.105316 113.7809 6.724609 114.2630 9.521484 114.7451 12.13422 115.2272 14.29126 115.7094 16.04147 116.1915 18.03256 116.6736 20.04855 117.1557 22.46494 117.6378 25.59171 118.1199 29.28925 118.6021 33.02951 119.0842 36.21738 119.5663 38.83237 120.0484 42.59271 120.5305 48.18051 121.0126 54.47324 121.4948 60.35233 121.9769 65.60608 122.4590 71.13086 122.9411 78.20251 123.4232 86.39758 123.9053 94.42242 124.3875 101.4340 124.8696 107.9146 125.3517 115.1196 125.8338 123.2666 126.3159 132.2101 126.7980 141.9536 127.2802 152.3674 127.7623 162.7415 128.2444 172.4539 128.7265 181.3693 129.2086 190.6342 129.6907 200.4036 130.1729 210.5473 130.6550 220.9580 131.1371 231.6486 131.6192 242.7459 132.1013 254.3685 132.5834 266.6229 133.0656 279.5809 133.5477 292.9250 134.0298 306.9831 134.5119 321.8880 134.9940 337.6743 135.4761 354.5429 135.9583 372.8564 136.4404 393.4490 136.9225 414.4739 137.4046 435.3151 137.8867 456.7181 138.3688 479.4799 138.8510 504.1199 139.3331 530.3980 139.8152 557.2936 140.2973 584.2726 140.7794 612.4379 141.2615 643.4470 141.7437 676.4502 142.2258 708.3923 142.7079 737.9382 143.1900 764.7257 143.6721 789.5430 144.1542 814.2053 144.6364 834.7090 145.1185 847.6457 145.6006 852.9968 146.0827 850.7771 146.5648 838.6102 147.0469 819.4852 147.5291 795.1339 148.0112 765.7344 148.4933 731.9155 148.9754 694.6704 149.4575 651.8031 149.9396 608.6764 150.4218 566.0397 150.9039 524.2514 151.3860 483.9123 151.8681 445.1164 152.3502 407.7743 152.8323 373.3028 153.3145 342.6372 153.7966 314.3208 154.2787 288.0409 154.7608 263.8051 155.2429 241.5132 155.7250 220.9602 156.2072 202.1833 156.6893 185.7702 157.1714 172.2373 157.6535 160.1538 158.1356 148.7221 158.6177 137.6894 159.0999 127.2801 159.5820 117.8734 160.0641 109.7530 160.5462 102.1815 161.0283 94.70831 161.5104 87.87488 161.9926 82.40198 162.4747 78.24002 162.9568 74.22546 163.4389 69.72614 163.9210 64.56534 164.4031 59.97849 164.8853 56.76022 165.3674 54.30740 165.8495 51.62897 166.3316 48.47314 166.8137 45.28796 167.2958 42.59314 167.7780 40.30667 168.2601 37.97989 168.7422 35.15445 169.2243 32.04370 169.7064 29.58380 170.1885 28.07864 170.6707 27.07315 171.1528 26.49573 171.6349 26.19550 172.1170 25.58087 172.5991 23.96945 173.0812 21.30420 173.5634 19.12326 174.0455 17.77774 174.5276 16.73557 175.0097 15.95468 175.4918 15.34766 175.9739 14.70087 176.4561 13.71423 176.9382 12.15536 177.4203 11.01959 177.9024 10.50787 178.3845 10.20251 178.8666 9.966797 179.3488 9.749329 179.8309 9.508087 180.3130 9.192230 180.7951 8.751099 181.2772 8.309113 181.7593 7.905945 182.2415 7.492981 182.7236 7.057678 183.2057 6.592316 183.6878 6.066559 184.1699 5.417358 184.6520 4.462494 185.1342 3.773376 185.6163 3.594147 186.0984 3.588165 186.5805 3.353271 187.0626 2.760986 187.5447 2.082672 188.0269 1.803650 188.5090 1.989441 188.9911 2.180328 189.4732 2.186066 189.9553 2.153473 190.4374 2.388641 190.9196 3.055511 191.4017 3.834991 191.8838 4.165619 192.3659 3.996948 192.8480 4.072815 193.3301 4.825623 193.8123 6.089203 194.2944 7.369293 194.7765 8.615143 195.2586 9.768311 195.7407 10.86475 196.2228 11.89713 196.7050 12.63821 197.1871 12.88260 197.6692 12.65216 198.1513 12.32492 198.6334 12.01373 199.1155 11.58157 199.5977 10.89346 200.0798 9.952637 200.5619 8.963287 201.0440 8.226379 201.5261 7.833618 202.0082 7.011658 202.4904 4.948120 202.9725 2.942841 203.4546 1.701233 203.9367 1.273346 204.4188 1.178986 204.9009 0.8213810 205.3831 3.6926001E-02 205.8652 0.4743960 206.3473 0.3019100 206.8294 0.1652830 207.3115 0.6073910 207.7936 1.646576 208.2758 2.806366 208.7579 3.410889 209.2400 3.238007 209.7221 2.943359 210.2042 2.394531 210.6863 1.839661 211.1685 1.398376 211.6506 1.112488 212.1327 1.009399 212.6148 1.165802 213.0969 1.835388 213.5790 2.220795 214.0612 2.155243 214.5433 1.929810 215.0254 1.749969 215.5075 1.671997 215.9896 1.682159 216.4717 1.799652 216.9539 2.261353 217.4360 2.159790 217.9181 0.6799620 218.4002 0.9648740 218.8823 1.312225 219.3644 9.4599999E-04 219.8466 1.634491 220.3287 1.581299 220.8108 0.5655820 221.2929 2.022125 221.7750 2.019440 222.2571 1.285095 222.7393 0.6129150 223.2214 0.1416930 223.7035 5.2490000E-02 224.1856 0.2718810 224.6677 1.042145 225.1498 1.670868 225.6320 2.006195 226.1141 2.122192 226.5962 2.120148 227.0783 1.992462 227.5604 1.768280 228.0425 1.375732 228.5247 0.8797610 229.0068 0.6008000 229.4889 0.8526000 229.9710 1.402069 230.4531 1.677002 230.9352 1.488617 231.4174 1.294098 231.8995 1.516296 232.3816 2.017609 232.8637 2.435669 233.3458 2.539978 233.8279 2.423279 234.3101 2.369202 234.7922 2.376221 235.2743 2.472565 235.7564 2.803345 236.2385 3.234375 236.7206 3.456299 237.2028 3.069946 237.6849 2.299408 238.1670 2.220642 238.6491 3.400299 239.1312 4.447784 239.6133 4.847321 240.0955 4.749695 240.5776 4.380951 241.0597 3.779297 241.5418 3.034210 242.0239 2.604980 242.5060 2.629974 242.9882 2.817963 243.4703 3.264160 243.9524 3.764099 244.4345 3.989075 244.9166 3.697021 245.3987 3.044983 245.8809 2.809753 246.3630 3.453003 246.8451 3.930786 247.3272 3.963196 247.8093 3.735901 248.2914 3.514252 248.7736 3.450470 249.2557 3.460785 249.7378 3.190460 250.2199 2.080719 250.7020 1.396271 251.1841 1.607178 251.6663 2.222778 252.1484 2.623718 252.6305 2.506226 253.1126 2.093933 253.5947 2.091827 254.0768 3.052673 254.5590 3.785309 255.0411 4.220276 255.5232 4.395538 256.0053 4.286194 256.4874 3.885406 256.9695 3.349213 257.4517 3.053955 257.9338 3.114288 258.4159 3.314789 258.8980 3.844696 259.3801 4.429779 259.8622 4.695862 260.3444 4.523743 260.8265 4.240295 261.3086 4.482178 261.7907 5.994720 262.2728 6.828186 262.7549 6.446289 263.2371 5.619476 263.7192 5.081024 264.2013 5.062561 264.6834 5.303406 265.1655 5.390778 265.6476 5.177185 266.1298 5.020691 266.6119 5.038879 267.0940 5.160797 267.5761 5.374695 268.0582 5.680054 268.5403 5.849915 269.0225 5.546539 269.5046 4.614410 269.9867 4.045074 270.4688 4.096985 270.9509 4.259216 271.4330 4.126984 271.9152 3.689697 272.3973 3.250763 272.8794 3.123871 273.3615 3.330841 273.8436 3.324615 274.3257 2.829803 274.8079 2.263428 275.2900 2.047729 275.7721 2.272919 276.2542 2.643372 276.7363 2.886871 277.2184 2.942688 277.7006 2.839935 278.1827 2.621735 278.6648 2.507599 279.1469 2.562164 279.6290 2.739319 280.1111 2.661591 280.5933 1.864410 281.0754 0.7265930 281.5575 0.5830690 282.0396 2.555786 282.5217 4.346252 283.0038 4.179382 283.4860 2.433441 283.9681 0.9151920 284.4502 0.4438170 284.9323 0.6904300 285.4144 0.8932500 285.8965 1.084381 286.3787 1.174103 286.8608 1.042114 287.3429 0.7749630 287.8250 0.5993040 288.3071 0.5520630 288.7892 0.6492920 289.2714 0.9613040 289.7535 1.530853 290.2356 2.032562 290.7177 2.268860 291.1998 2.313202 291.6819 2.412170 292.1641 2.710388 292.6462 2.887146 293.1283 2.421875 293.6104 1.407013 294.0925 0.6341550 294.5746 0.4795530 295.0568 0.7636410 295.5389 1.206299 296.0210 1.867126 296.5031 2.454132 296.9852 2.578674 297.4673 2.392822 297.9495 2.303223 298.4316 2.526245 298.9137 2.886230 299.3958 3.144562 299.8779 3.301239 300.3600 3.337189 300.8422 3.126984 301.3243 2.801849 301.8064 2.578857 302.2885 2.460663 302.7706 2.494812 303.2527 2.782043 303.7349 3.342102 304.2170 3.947510 304.6991 4.562714 305.1812 5.111084 305.6633 5.505219 306.1454 5.739532 306.6276 5.803558 307.1097 5.624512 307.5918 5.214539 308.0739 4.793579 308.5560 4.399078 309.0381 4.098450 309.5203 3.978577 310.0024 4.052948 310.4845 4.063354 310.9666 3.677551 311.4487 3.028961 311.9308 2.814148 312.4130 3.377167 312.8951 4.070007 313.3772 4.315582 313.8593 4.157562 314.3414 3.847626 314.8235 3.324951 315.3057 2.748596 315.7878 2.627411 316.2699 3.228546 316.7520 3.748291 317.2341 3.407288 317.7162 2.535187 318.1984 1.827881 318.6805 1.574188 319.1626 1.617340 319.6447 1.799683 320.1268 2.178802 320.6089 2.382507 321.0911 1.993103 321.5732 1.353119 322.0553 0.9409790 322.5374 0.9156190 323.0195 1.038116 323.5016 1.052582 323.9838 0.9584660 324.4659 0.9660340 324.9480 1.367340 325.4301 1.745728 325.9122 1.505310 326.3943 0.4820250 326.8765 0.4729920 327.3586 0.6926270 327.8407 0.2868040 328.3228 0.1747130 328.8049 0.6810610 329.2870 1.028839 329.7692 0.9525760 330.2513 0.4909360 330.7334 5.8655001E-02 331.2155 9.8876998E-02 331.6976 8.7890998E-02 332.1797 0.1596980 332.6619 0.3609920 333.1440 0.5907900 333.6261 0.8321530 334.1082 1.047058 334.5903 1.113464 335.0724 0.9196170 335.5546 0.5940860 336.0367 0.2003170 336.5188 0.2918090 337.0009 0.4804690 337.4830 0.2361760 337.9651 1.293335 338.4473 1.574768 338.9294 0.5213930 339.4115 0.6217040 339.8936 0.7641600 340.3757 2.3345999E-02 340.8578 0.6045840 341.3400 0.7681270 341.8221 0.6350710 342.3042 0.4581300 342.7863 0.2093810 343.2684 5.2551001E-02 343.7505 0.3194270 344.2327 0.5755920 344.7148 0.8069150 345.1969 1.036316 345.6790 1.158936 346.1611 0.8695370 346.6432 0.2532350 347.1254 2.6550000E-03 347.6075 0.5019230 348.0896 1.361084 348.5717 2.206299 349.0538 3.018066 349.5359 3.565979 350.0181 3.565521 350.5002 3.133179 350.9823 2.864624 351.4644 2.779724 351.9465 2.861450 352.4286 3.151794 352.9108 3.636230 353.3929 4.240417 353.8750 5.011841 354.3571 5.784973 354.8392 6.114105 355.3214 5.753998 355.8035 5.560272 356.2856 5.941040 356.7677 6.676849 357.2498 7.429657 357.7319 8.128815 358.2141 8.680115 358.6962 8.836029 359.1783 8.458252 359.6604 8.567535 360.1425 9.797119 360.6246 11.24887 361.1068 11.97098 361.5889 11.92438 362.0710 11.85788 362.5531 12.41443 363.0352 13.59583 363.5173 14.60651 363.9995 15.43134 364.4816 16.12640 364.9637 16.54202 365.4458 16.83450 365.9279 17.37503 366.4100 18.35370 366.8922 19.71240 367.3743 21.27682 367.8564 23.31213 368.3385 25.16406 368.8206 26.81406 369.3027 28.21033 369.7849 29.10333 370.2670 29.45798 370.7491 29.81281 371.2312 30.93414 371.7133 33.10049 372.1954 35.24332 372.6776 37.68057 373.1597 39.82971 373.6418 41.09903 374.1239 41.67249 374.6060 42.35699 375.0881 43.85211 375.5703 46.11819 376.0524 47.90689 376.5345 48.60037 377.0166 49.54910 377.4987 51.11917 377.9808 53.12488 378.4630 55.33524 378.9451 57.64645 379.4272 59.97638 379.9093 62.14178 380.3914 64.21301 380.8735 65.98672 381.3557 67.13611 381.8378 68.24045 382.3199 69.71542 382.8020 71.63046 383.2841 73.81155 383.7662 76.13333 384.2484 78.67297 384.7305 80.78528 385.2126 82.21695 385.6947 83.53687 386.1768 84.83029 386.6589 86.11731 387.1411 87.41492 387.6232 88.71918 388.1053 90.07373 388.5874 91.70261 389.0695 94.00867 389.5516 95.79813 390.0338 96.83221 390.5159 97.28818 390.9980 97.15652 391.4801 96.44925 391.9622 95.64627 392.4443 95.40833 392.9265 95.82745 393.4086 96.14313 393.8907 96.50888 394.3728 96.46375 394.8549 95.51236 395.3370 93.84052 395.8192 92.17413 396.3013 91.27609 396.7834 90.88824 397.2655 89.81570 397.7476 87.85788 398.2297 85.61966 398.7119 83.27847 399.1940 80.86737 399.6761 78.39838 400.1582 75.82837 400.6403 73.29965 401.1224 71.00241 401.6046 68.89328 402.0867 66.72281 402.5688 64.47708 403.0509 62.05154 403.5330 59.23383 404.0151 56.01102 404.4973 52.98727 404.9794 50.52579 405.4615 48.40671 405.9436 46.24353 406.4257 43.99728 406.9078 41.86847 407.3900 40.10593 407.8721 38.62982 408.3542 36.99271 408.8363 34.90765 409.3184 32.86322 409.8005 31.25821 410.2827 29.98514 410.7648 28.68005 411.2469 27.16003 411.7290 25.53745 412.2111 24.13580 412.6932 23.09424 413.1754 21.96274 413.6575 20.62027 414.1396 19.17563 414.6217 17.68234 415.1038 16.17029 415.5859 14.73691 416.0681 13.46899 416.5502 12.36789 417.0323 11.47598 417.5144 11.06610 417.9965 10.54608 418.4786 9.531097 418.9608 8.247070 419.4429 7.132050 419.9250 6.414368 420.4071 5.993927 420.8892 5.599548 421.3713 5.284790 421.8535 4.918732 422.3356 4.502258 422.8177 4.034882 423.2998 3.467377 423.7819 2.823242 424.2640 2.222168 424.7462 1.744110 425.2283 1.368286 425.7104 1.405212 426.1925 2.373688 426.6746 3.206543 427.1567 3.606873 427.6389 3.672302 428.1210 3.500824 428.6031 3.085815 429.0852 2.674561 429.5673 2.893707 430.0494 4.024292 430.5316 4.774750 431.0137 4.498840 431.4958 3.965637 431.9779 3.556824 432.4600 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