#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:55 +0300 (Thu, 07 Jun 2018) $ #$Revision: 964 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000425.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000425 loop_ _publ_author_name 'Meagher, E. P.' 'Lager, G. A.' _publ_section_title ; Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structures of rutile and brookite at high temperature Sample at 25 degrees C ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 77 _journal_page_last 85 _journal_volume 17 _journal_year 1979 _chemical_compound_source R130225 _chemical_formula_sum 'O2 Ti' _chemical_name_mineral Brookite _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.174 _cell_length_b 5.449 _cell_length_c 5.138 _cell_volume 256.844 _exptl_crystal_density_diffrn 4.131 _cod_original_formula_sum 'Ti O2' _cod_database_code 9004137 _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 R130225.rod _rod_data_source.block 3500000 _rod_database.code 1000425 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 9004137 COD http://www.crystallography.net/cod/9004137.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 195.4273 0.0000000E+00 195.9094 0.5600200 196.3915 0.3405000 196.8737 5.2795000E-02 197.3558 0.4056470 197.8379 0.3157880 198.3200 8.0765001E-02 198.8021 9.9770002E-02 199.2842 4.7782999E-02 199.7664 0.2311550 200.2485 0.6121670 200.7306 1.112305 201.2127 1.698334 201.6948 2.192154 202.1769 2.611542 202.6591 3.076553 203.1412 3.761749 203.6233 4.737427 204.1054 5.458496 204.5875 5.642670 205.0696 5.403778 205.5518 5.874680 206.0339 7.243347 206.5160 8.875854 206.9981 10.04221 207.4802 10.56270 207.9623 11.50474 208.4445 13.51483 208.9266 16.24467 209.4087 17.99153 209.8908 18.74741 210.3729 19.23157 210.8550 20.09531 211.3372 21.51820 211.8193 22.66266 212.3014 23.44756 212.7835 23.87169 213.2656 23.31886 213.7477 21.50780 214.2299 19.12462 214.7120 17.00829 215.1941 15.29431 215.6762 13.39934 216.1583 10.99313 216.6404 8.024750 217.1226 5.820526 217.6047 4.600906 218.0868 3.870819 218.5689 3.036438 219.0510 2.040390 219.5331 1.066757 220.0153 0.1122740 220.4974 0.8466030 220.9795 1.545502 221.4616 2.001785 221.9437 2.185837 222.4258 2.015945 222.9080 1.348358 223.3901 0.6399230 223.8722 4.2450000E-02 224.3543 0.4286350 224.8364 0.9755400 225.3185 1.509018 225.8007 2.182281 226.2828 3.198761 226.7649 4.550797 227.2470 6.243332 227.7291 8.330994 228.2112 10.93172 228.6934 13.25597 229.1755 15.24718 229.6576 17.01350 230.1397 18.62410 230.6218 19.99181 231.1039 21.41339 231.5861 22.93359 232.0682 24.57968 232.5503 26.33376 233.0324 28.18779 233.5145 30.15419 233.9966 32.27409 234.4788 34.51051 234.9609 36.95250 235.4430 39.67285 235.9251 42.72440 236.4072 45.63495 236.8893 48.03683 237.3715 50.59558 237.8536 54.16725 238.3357 59.21152 238.8178 64.52901 239.2999 69.76930 239.7820 74.77814 240.2642 80.46231 240.7463 86.77864 241.2284 93.79210 241.7105 101.6773 242.1926 110.8701 242.6747 120.1053 243.1569 129.1583 243.6390 138.1385 244.1211 146.3855 244.6032 154.5834 245.0853 161.5290 245.5674 165.7747 246.0496 166.7645 246.5317 166.1176 247.0138 164.3154 247.4959 161.4377 247.9780 156.2821 248.4601 148.0899 248.9423 138.3698 249.4244 128.6861 249.9065 118.9985 250.3886 109.4050 250.8707 99.62732 251.3528 89.67111 251.8350 81.20819 252.3171 74.73587 252.7992 69.30461 253.2813 63.85278 253.7634 58.17839 254.2455 53.25252 254.7277 49.43143 255.2098 46.72916 255.6919 43.91586 256.1740 40.86290 256.6561 37.84380 257.1382 35.16957 257.6204 32.86946 258.1025 30.79239 258.5846 28.97006 259.0667 27.38464 259.5488 25.79225 260.0309 24.17441 260.5131 22.61606 260.9952 21.21935 261.4773 20.00235 261.9594 18.87842 262.4415 17.83232 262.9236 16.86588 263.4058 16.05978 263.8879 15.43141 264.3700 14.92857 264.8521 14.47873 265.3342 14.03088 265.8163 13.83144 266.2985 13.99976 266.7806 14.45093 267.2627 14.71858 267.7448 14.76828 268.2269 14.69724 268.7090 14.49112 269.1912 14.03740 269.6733 13.95537 270.1554 14.43188 270.6375 15.30666 271.1196 15.92792 271.6017 16.26619 272.0839 16.42732 272.5660 16.40695 273.0481 16.15540 273.5302 16.03868 274.0123 16.05667 274.4944 16.25714 274.9766 16.87842 275.4587 18.03856 275.9408 19.16014 276.4229 19.83205 276.9050 20.02438 277.3871 20.22150 277.8693 20.44160 278.3514 20.68364 278.8335 21.00046 279.3156 21.41582 279.7977 21.85988 280.2798 22.47148 280.7620 23.26569 281.2441 23.36703 281.7262 22.54944 282.2083 21.31294 282.6904 20.48193 283.1725 20.10542 283.6547 20.14986 284.1368 20.85463 284.6189 22.10307 285.1010 22.70831 285.5831 22.56641 286.0652 21.97774 286.5474 21.21208 287.0295 20.28159 287.5116 19.57431 287.9937 19.36313 288.4758 19.54301 288.9579 19.56337 289.4401 19.41925 289.9222 19.14294 290.4043 18.55994 290.8864 17.77481 291.3685 17.57329 291.8506 18.51266 292.3328 20.22978 292.8149 21.63782 293.2970 22.72903 293.7791 23.70966 294.2612 24.62637 294.7433 25.55728 295.2255 26.80548 295.7076 28.45863 296.1897 30.49008 296.6718 32.91542 297.1539 35.71461 297.6360 38.58586 298.1182 40.94443 298.6003 43.14174 299.0824 46.24741 299.5645 51.15714 300.0466 56.45561 300.5287 59.93985 301.0109 61.80614 301.4930 63.56415 301.9751 66.14626 302.4572 69.36603 302.9393 72.87198 303.4214 76.68365 303.9036 80.67194 304.3857 84.69562 304.8678 88.76855 305.3499 93.04036 305.8320 97.74460 306.3141 102.6138 306.7963 107.2120 307.2784 111.4550 307.7605 115.6205 308.2426 119.8015 308.7247 124.0788 309.2068 128.6482 309.6890 133.8239 310.1711 139.2118 310.6532 144.4762 311.1353 149.5865 311.6174 154.4163 312.0995 158.9097 312.5817 162.9932 313.0638 166.6199 313.5459 169.5063 314.0280 172.1626 314.5101 175.0525 314.9922 178.2411 315.4744 180.9371 315.9565 182.7491 316.4386 183.8588 316.9207 184.4546 317.4028 184.7949 317.8849 184.4860 318.3671 183.3498 318.8492 181.3904 319.3313 178.8263 319.8134 175.3051 320.2955 171.4134 320.7776 167.6588 321.2598 164.8958 321.7419 161.4440 322.2240 156.5697 322.7061 150.5267 323.1882 144.6647 323.6703 139.6537 324.1525 134.5794 324.6346 128.9725 325.1167 122.0071 325.5988 115.5110 326.0809 110.1531 326.5630 105.4292 327.0452 99.93042 327.5273 92.45584 328.0094 85.23358 328.4915 79.08725 328.9736 74.69167 329.4557 70.02365 329.9379 65.00552 330.4200 59.71591 330.9021 54.32483 331.3842 48.41846 331.8663 42.89793 332.3484 37.99770 332.8306 33.86493 333.3127 29.91612 333.7948 26.03874 334.2769 22.43073 334.7590 19.40395 335.2411 17.17938 335.7233 14.98795 336.2054 12.66582 336.6875 10.21712 337.1696 7.980362 337.6517 5.937531 338.1339 4.154129 338.6160 2.806473 339.0981 2.011475 339.5802 0.9886320 340.0623 0.5122380 340.5444 2.254532 341.0266 3.338089 341.5087 3.714828 341.9908 3.764877 342.4729 3.615997 342.9550 3.274155 343.4371 3.165787 343.9193 3.412262 344.4014 3.748932 344.8835 3.696365 345.3656 3.256210 345.8477 2.647278 346.3298 2.007751 346.8120 1.290985 347.2941 0.2781680 347.7762 1.084229 348.2583 2.548248 348.7404 3.766434 349.2225 4.816498 349.7047 6.019058 350.1868 7.448090 350.6689 9.120499 351.1510 11.13643 351.6331 13.48456 352.1152 16.00591 352.5974 18.55540 353.0795 21.18413 353.5616 23.98581 354.0437 26.97816 354.5258 30.14787 355.0079 33.71588 355.4901 37.55197 355.9722 41.14056 356.4543 43.62526 356.9364 45.95111 357.4185 49.18304 357.9006 53.71318 358.3828 58.59746 358.8649 63.65961 359.3470 68.66937 359.8291 73.20619 360.3112 76.96732 360.7933 80.28503 361.2755 83.31744 361.7576 86.04500 362.2397 88.72786 362.7218 92.30533 363.2039 95.58881 363.6860 97.25204 364.1682 96.17352 364.6503 94.16782 365.1324 91.99612 365.6145 89.62166 366.0966 85.90291 366.5787 79.62570 367.0609 72.60759 367.5430 66.01660 368.0251 60.21674 368.5072 54.40855 368.9893 48.44876 369.4714 42.56454 369.9536 37.37425 370.4357 33.02052 370.9178 28.96613 371.3999 25.10419 371.8820 21.39268 372.3641 18.13383 372.8463 15.33348 373.3284 12.99170 373.8105 11.09755 374.2926 9.707916 374.7747 8.518250 375.2568 7.492371 375.7390 6.631866 376.2211 5.638153 376.7032 4.387238 377.1853 3.307190 377.6674 2.828934 378.1495 3.011856 378.6317 3.093765 379.1138 2.908112 379.5959 2.567978 380.0780 2.375641 380.5601 2.340622 381.0422 2.445129 381.5244 2.767151 382.0065 3.255096 382.4886 3.558243 382.9707 3.590469 383.4528 3.595718 383.9349 3.907028 384.4171 4.503525 384.8992 5.245972 385.3813 6.115158 385.8634 7.078232 386.3455 8.219254 386.8276 9.551697 387.3098 10.62675 387.7919 10.81834 388.2740 10.51874 388.7561 10.44183 389.2382 11.07407 389.7203 11.77045 390.2025 11.78214 390.6846 11.28893 391.1667 11.15115 391.6488 12.40427 392.1309 13.91684 392.6130 14.68414 393.0952 14.20679 393.5773 13.62907 394.0594 13.35300 394.5415 13.31674 395.0236 13.40511 395.5057 13.64580 395.9879 13.95358 396.4700 14.33307 396.9521 14.81288 397.4342 15.18866 397.9163 15.42322 398.3984 15.47633 398.8806 15.37248 399.3627 14.45767 399.8448 14.22752 400.3269 15.22142 400.8090 17.24005 401.2911 18.64786 401.7733 19.10889 402.2554 19.33195 402.7375 19.68694 403.2196 20.21915 403.7017 20.85532 404.1838 21.63463 404.6660 22.48384 405.1481 23.22548 405.6302 23.78911 406.1123 24.39543 406.5944 25.15323 407.0765 26.05466 407.5587 26.87021 408.0408 27.60480 408.5229 28.24660 409.0050 28.80331 409.4871 29.26581 409.9692 29.56403 410.4514 29.67828 410.9335 29.62276 411.4156 29.35089 411.8977 28.88431 412.3798 28.44908 412.8619 28.51927 413.3441 28.67537 413.8262 27.95146 414.3083 26.09709 414.7904 24.06854 415.2725 22.70474 415.7546 21.85193 416.2368 21.15463 416.7189 20.85651 417.2010 20.38168 417.6831 19.05795 418.1652 16.94868 418.6473 14.99521 419.1295 13.90079 419.6116 13.11102 420.0937 12.14021 420.5758 10.63324 421.0579 9.257996 421.5400 8.304504 422.0222 7.634415 422.5043 6.876068 422.9864 5.981522 423.4685 4.968994 423.9506 3.720062 424.4327 1.998840 424.9149 0.8778080 425.3970 0.9904480 425.8791 1.387436 426.3612 1.065155 426.8433 0.8523410 427.3254 2.059937 427.8076 1.913742 428.2897 0.6709900 428.7718 0.2056730 429.2539 0.7913820 429.7360 1.610840 430.2181 2.259232 430.7003 2.770004 431.1824 2.855682 431.6645 2.415466 432.1466 1.700714 432.6287 1.075012 433.1108 0.5399320 433.5930 0.1699220 434.0751 0.1645510 434.5572 0.3208470 435.0393 0.1321260 435.5214 1.207336 436.0035 2.374146 436.4857 3.027023 436.9678 3.402771 437.4499 4.141571 437.9320 5.533218 438.4141 7.029846 438.8962 7.897934 439.3784 8.349976 439.8605 9.012695 440.3426 10.42656 440.8247 12.06075 441.3068 13.52101 441.7889 14.75641 442.2711 15.85086 442.7532 16.69684 443.2353 17.48006 443.7174 18.39342 444.1995 19.39301 444.6816 20.63153 445.1638 22.33018 445.6459 24.35785 446.1280 26.18575 446.6101 27.54927 447.0922 28.85072 447.5743 30.27415 448.0565 31.87085 448.5386 33.43912 449.0207 35.02263 449.5028 36.54204 449.9849 37.84625 450.4670 38.83598 450.9492 39.85921 451.4313 40.98233 451.9134 42.20117 452.3955 43.51270 452.8776 44.98256 453.3597 46.27957 453.8419 47.01112 454.3240 47.19931 454.8061 47.86861 455.2882 49.23401 455.7703 50.79422 456.2524 51.65379 456.7346 51.88074 457.2167 52.06636 457.6988 52.63481 458.1809 53.28587 458.6630 53.53183 459.1451 53.38342 459.6273 52.90958 460.1094 51.95511 460.5915 50.74619 461.0736 49.57462 461.5557 48.47620 462.0378 47.42569 462.5200 46.53612 463.0021 45.63708 463.4842 44.42355 463.9663 42.50639 464.4484 40.60260 464.9305 39.14911 465.4127 38.19791 465.8948 37.09113 466.3769 35.56903 466.8590 33.93192 467.3411 32.40303 467.8232 30.99043 468.3054 29.65746 468.7875 28.36765 469.2696 27.17244 469.7517 26.24413 470.2338 25.82323 470.7159 25.21971 471.1981 24.08839 471.6802 22.39366 472.1623 21.12074 472.6444 20.39201 473.1265 19.79041 473.6086 18.78629 474.0908 17.39314 474.5729 16.49411 475.0550 16.33798 475.5371 16.60915 476.0192 16.75763 476.5013 16.79910 476.9835 16.86177 477.4656 17.14397 477.9477 17.44774 478.4298 17.36855 478.9119 16.87834 479.3940 16.41225 479.8762 16.29097 480.3583 16.40750 480.8404 16.63588 481.3225 17.10341 481.8046 17.45752 482.2867 17.26503 482.7689 16.77588 483.2510 16.69759 483.7331 17.62936 484.2152 18.69878 484.6973 19.46017 485.1794 19.89069 485.6616 20.26839 486.1437 20.54437 486.6258 20.87234 487.1079 21.36485 487.5900 22.21713 488.0721 22.85292 488.5543 23.14529 489.0364 23.24245 489.5185 23.52888 490.0006 24.04362 490.4827 24.65880 490.9648 25.30580 491.4470 25.97867 491.9291 26.76169 492.4112 27.68401 492.8933 28.53206 493.3754 29.01237 493.8575 29.18787 494.3397 29.39703 494.8218 29.79031 495.3039 30.09813 495.7860 29.74954 496.2681 28.94331 496.7502 28.35809 497.2324 28.85825 497.7145 29.42749 498.1966 28.92805 498.6787 27.29352 499.1608 25.79247 499.6429 25.27515 500.1251 25.08621 500.6072 24.63399 501.0893 23.75047 501.5714 22.64182 502.0535 21.12225 502.5356 19.40834 503.0178 17.99194 503.4999 17.40959 503.9820 16.55417 504.4641 15.03868 504.9462 12.82724 505.4283 11.00095 505.9105 9.751907 506.3926 8.617920 506.8747 7.131195 507.3568 5.158829 507.8389 3.852722 508.3210 3.497696 508.8032 3.578354 509.2853 3.192169 509.7674 2.366074 510.2495 1.564468 510.7316 0.9621580 511.2137 0.5072780 511.6959 0.1424260 512.1780 0.1440730 512.6601 0.5152740 513.1422 1.375916 513.6243 2.279800 514.1064 2.568573 514.5886 1.973541 515.0707 1.327042 515.5528 1.049225 516.0349 1.067154 516.5170 1.269989 516.9991 1.865265 517.4813 2.389420 517.9634 2.713730 518.4455 2.837234 518.9276 2.796158 519.4097 2.661789 519.8918 2.292526 520.3740 1.563400 520.8561 0.2518920 521.3382 0.6773380 521.8203 1.062592 522.3024 1.247208 522.7845 1.603378 523.2667 2.130661 523.7488 2.819244 524.2309 3.670395 524.7130 4.665070 525.1951 5.813644 525.6772 7.118332 526.1594 8.426254 526.6415 9.780197 527.1236 11.07056 527.6057 11.94228 528.0878 12.37834 528.5699 12.81699 529.0521 13.52795 529.5342 14.48532 530.0163 15.69348 530.4984 17.30319 530.9805 18.86932 531.4626 20.02657 531.9448 20.96480 532.4269 22.04726 532.9090 23.72195 533.3911 25.23038 533.8732 26.08655 534.3553 26.23035 534.8375 27.16310 535.3196 29.80762 535.8017 32.33972 536.2838 33.67027 536.7659 33.25111 537.2480 33.19315 537.7302 33.59448 538.2123 34.24831 538.6944 34.92236 539.1765 35.64391 539.6586 36.04416 540.1407 35.90506 540.6229 35.49408 541.1050 35.49757 541.5871 35.88065 542.0692 36.19780 542.5513 36.09544 543.0334 35.78819 543.5156 35.61581 543.9977 35.60921 544.4798 35.58929 544.9619 35.54221 545.4440 35.36755 545.9261 34.92711 546.4083 33.84503 546.8904 32.97391 547.3725 32.94807 547.8546 33.31203 548.3367 33.09694 548.8188 31.37752 549.3010 29.88942 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