#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:39 +0300 (Thu, 07 Jun 2018) $ #$Revision: 960 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100041.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_2100041 loop_ _publ_author_name 'Wechsler, B. A.' 'Von Dreele, R. B.' _publ_section_title ; Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 1773 ; _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 542 _journal_page_last 549 _journal_paper_doi 10.1107/S010876818900786X _journal_volume 45 _journal_year 1989 _chemical_compound_source R110188 _chemical_formula_sum 'Mg O5 Ti2' _chemical_name_mineral Armalcolite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-B 2 2b' _symmetry_space_group_name_H-M 'B b m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.7492 _cell_length_b 9.9896 _cell_length_c 3.7460 _cell_volume 364.825 _exptl_crystal_density_diffrn 3.642 _cod_original_formula_sum '(Mg Ti2) O5' _cod_database_code 9011263 _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 R110188.rod _rod_data_source.block 3500000 _rod_database.code 2100041 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 9011263 COD http://www.crystallography.net/cod/9011263.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 186.9155 0.0000000E+00 187.3976 0.8273930 187.8798 0.8822020 188.3619 2.100830 188.8440 7.749512 189.3261 13.62415 189.8082 19.62073 190.2903 26.97510 190.7725 35.75403 191.2546 46.13965 191.7367 59.38647 192.2188 75.91724 192.7009 94.13525 193.1830 111.1396 193.6652 126.7968 194.1473 142.8412 194.6294 159.7955 195.1115 177.6862 195.5936 197.3104 196.0757 219.1407 196.5579 242.1945 197.0400 264.9495 197.5221 287.1238 198.0042 308.9103 198.4863 330.6637 198.9684 352.3229 199.4506 373.9160 199.9327 395.4419 200.4148 416.6844 200.8969 437.3621 201.3790 458.0129 201.8611 476.4272 202.3433 491.4578 202.8254 503.0929 203.3075 512.8184 203.7896 521.7502 204.2717 528.5349 204.7538 534.7623 205.2360 537.4779 205.7181 534.8773 206.2002 527.7920 206.6823 515.6036 207.1644 497.4039 207.6465 475.2312 208.1287 450.5303 208.6108 425.8307 209.0929 401.3727 209.5750 376.1113 210.0571 349.3483 210.5392 320.4388 211.0214 292.3682 211.5035 265.0839 211.9856 239.0109 212.4677 214.7959 212.9498 192.6807 213.4319 171.9460 213.9140 151.8999 214.3962 132.3679 214.8783 113.9523 215.3604 96.67163 215.8425 80.55029 216.3246 66.68555 216.8067 55.62964 217.2889 45.49060 217.7710 34.67688 218.2531 22.08960 218.7352 11.93762 219.2173 4.673706 219.6994 2.8198000E-02 220.1816 3.089844 220.6637 3.857788 221.1458 4.293945 221.6279 5.905029 222.1100 9.892090 222.5921 11.82861 223.0743 10.59021 223.5564 6.995483 224.0385 4.933350 224.5206 5.120117 225.0027 5.702393 225.4848 5.923828 225.9670 6.850708 226.4491 4.622437 226.9312 2.066650 227.4133 12.23132 227.8954 21.40100 228.3775 28.78577 228.8597 36.10291 229.3418 44.17542 229.8239 52.72937 230.3060 62.62500 230.7881 74.06213 231.2702 86.89099 231.7524 99.96863 232.2345 112.7943 232.7166 126.2528 233.1987 140.5645 233.6808 155.2168 234.1629 171.7461 234.6451 190.9817 235.1272 212.2568 235.6093 233.0280 236.0914 252.9011 236.5735 272.8726 237.0556 293.7070 237.5378 315.7511 238.0199 338.4950 238.5020 360.9321 238.9841 383.5739 239.4662 408.9650 239.9483 438.8374 240.4305 469.1055 240.9126 498.0847 241.3947 525.6484 241.8768 553.1898 242.3589 580.6080 242.8410 607.9500 243.3232 635.0448 243.8053 661.4772 244.2874 687.7487 244.7695 713.9874 245.2516 740.1250 245.7337 766.0797 246.2159 791.8605 246.6980 817.4690 247.1801 842.8035 247.6622 869.4058 248.1443 893.6863 248.6264 913.5823 249.1086 928.0991 249.5907 940.8542 250.0728 951.6938 250.5549 960.8866 251.0370 969.2759 251.5191 977.6951 252.0013 984.0897 252.4834 987.7391 252.9655 988.7825 253.4476 986.7461 253.9297 981.2297 254.4118 972.8682 254.8940 962.7908 255.3761 950.7432 255.8582 937.3579 256.3403 922.9204 256.8224 907.4498 257.3046 890.9906 257.7867 873.9897 258.2688 855.8241 258.7509 835.0632 259.2330 810.8208 259.7151 786.1954 260.1973 762.3411 260.6794 740.1428 261.1615 716.6567 261.6436 691.8673 262.1257 666.1068 262.6078 639.8447 263.0900 613.0770 263.5721 586.4768 264.0542 560.3038 264.5363 533.9954 265.0184 510.3284 265.5005 489.9542 265.9827 471.0516 266.4648 450.0896 266.9469 425.8379 267.4290 403.6100 267.9111 385.4913 268.3932 371.9054 268.8754 356.2397 269.3575 337.5514 269.8396 318.1967 270.3217 301.7560 270.8038 289.0963 271.2859 275.9454 271.7681 260.5698 272.2502 243.1761 272.7323 228.9557 273.2144 218.9773 273.6965 210.4899 274.1786 200.5547 274.6608 188.7158 275.1429 177.4501 275.6250 167.5017 276.1071 158.7285 276.5892 149.4326 277.0714 139.4543 277.5535 129.5811 278.0356 120.6826 278.5177 112.9703 278.9998 105.5780 279.4819 98.37439 279.9641 91.07422 280.4462 83.37598 280.9283 75.30444 281.4104 67.83044 281.8925 61.79785 282.3746 57.09888 282.8568 51.62036 283.3389 44.84180 283.8210 37.25940 284.3031 30.47083 284.7852 24.72363 285.2673 19.68494 285.7495 15.08887 286.2316 10.96094 286.7137 7.468628 287.1958 4.773926 287.6779 2.544312 288.1600 3.9306998E-02 288.6422 2.996826 289.1243 5.585693 289.6064 7.193481 290.0885 7.989746 290.5706 8.603027 291.0527 9.046997 291.5349 9.525513 292.0170 10.76050 292.4991 12.62988 292.9812 13.71924 293.4633 12.60156 293.9454 10.03857 294.4276 8.587646 294.9097 8.562012 295.3918 8.895020 295.8739 8.433838 296.3560 7.220581 296.8381 5.437866 297.3203 2.452881 297.8024 0.9013670 298.2845 2.581421 298.7666 2.405273 299.2487 2.134399 299.7308 3.434692 300.2130 6.074829 300.6951 9.355103 301.1772 13.19543 301.6593 17.39819 302.1414 21.99060 302.6235 26.91272 303.1057 31.45142 303.5878 34.21729 304.0699 36.22046 304.5520 39.35278 305.0341 45.13770 305.5162 51.46643 305.9984 55.66748 306.4805 58.07654 306.9626 61.25427 307.4447 67.75366 307.9268 75.79578 308.4089 82.91565 308.8911 87.99414 309.3732 92.76147 309.8553 98.53857 310.3374 105.1265 310.8195 111.9821 311.3016 118.1676 311.7838 124.7041 312.2659 132.8158 312.7480 143.3715 313.2301 153.8881 313.7122 163.1219 314.1943 171.3569 314.6765 178.9884 315.1586 185.1920 315.6407 191.5421 316.1228 199.3007 316.6049 208.9215 317.0870 218.5491 317.5692 227.3248 318.0513 235.5596 318.5334 243.6278 319.0155 252.2278 319.4976 260.2107 319.9797 266.3724 320.4619 270.3901 320.9440 275.8420 321.4261 285.1875 321.9082 295.7872 322.3903 305.1055 322.8724 311.6514 323.3546 317.7858 323.8367 323.8008 324.3188 329.7374 324.8009 336.3057 325.2830 344.3387 325.7651 352.5535 326.2473 360.1100 326.7294 366.7625 327.2115 373.0155 327.6936 378.9647 328.1757 384.5804 328.6578 389.8685 329.1400 394.2172 329.6221 398.8220 330.1042 404.3038 330.5863 411.8197 331.0684 418.3136 331.5505 422.9429 332.0327 426.6451 332.5148 431.4977 332.9969 438.2015 333.4790 445.0277 333.9611 451.4968 334.4432 457.5417 334.9254 463.3333 335.4075 469.0880 335.8896 474.2582 336.3717 477.8328 336.8538 478.9061 337.3359 480.4714 337.8180 483.6201 338.3001 488.3065 338.7823 491.7896 339.2644 493.7350 339.7465 495.1516 340.2286 496.9147 340.7107 499.0328 341.1928 501.7224 341.6750 505.4031 342.1571 509.5980 342.6392 512.0874 343.1213 512.7360 343.6034 512.6019 344.0855 512.2844 344.5677 511.7732 345.0498 510.7911 345.5319 508.8026 346.0140 507.1060 346.4961 509.3597 346.9782 515.3800 347.4604 520.1747 347.9425 519.5919 348.4246 515.2957 348.9067 513.6071 349.3888 515.1918 349.8709 517.6609 350.3531 518.1724 350.8352 517.1682 351.3173 516.2496 351.7994 516.3223 352.2815 516.8029 352.7636 516.5344 353.2458 515.5062 353.7279 514.8313 354.2100 515.8744 354.6921 517.7910 355.1742 519.2367 355.6563 520.0592 356.1385 519.9067 356.6206 517.9622 357.1027 514.4550 357.5848 510.9313 358.0669 507.9641 358.5490 505.6276 359.0312 504.1504 359.5133 504.0881 359.9954 503.5271 360.4775 501.0164 360.9596 497.2787 361.4417 493.8441 361.9239 491.3145 362.4060 489.3572 362.8881 488.2781 363.3702 488.4854 363.8523 486.7485 364.3344 480.6541 364.8166 472.6641 365.2987 465.4556 365.7808 459.9126 366.2629 455.1696 366.7450 451.4580 367.2271 448.7482 367.7093 445.3319 368.1914 440.9476 368.6735 435.8142 369.1556 430.0074 369.6377 422.5367 370.1198 415.7882 370.6020 409.9692 371.0841 404.9325 371.5662 400.2247 372.0483 396.6110 372.5304 392.4445 373.0125 386.9500 373.4947 379.7126 373.9768 372.4097 374.4589 364.9437 374.9410 357.3951 375.4231 350.0787 375.9052 343.1438 376.3874 335.9500 376.8695 328.4354 377.3516 320.5173 377.8337 312.3315 378.3158 303.7853 378.7979 295.0114 379.2801 286.1726 379.7622 277.1846 380.2443 268.4489 380.7264 259.8984 381.2085 251.6385 381.6906 243.9092 382.1728 236.7363 382.6549 229.7129 383.1370 222.8409 383.6191 215.9296 384.1012 208.5547 384.5833 200.4952 385.0655 192.1173 385.5476 183.8209 386.0297 175.5570 386.5118 167.6907 386.9939 160.1029 387.4760 153.0427 387.9582 147.1261 388.4403 142.3248 388.9224 137.5192 389.4045 131.8540 389.8866 125.6936 390.3687 119.4945 390.8509 113.6652 391.3330 107.7222 391.8151 100.7528 392.2972 93.17603 392.7793 86.52966 393.2614 82.25195 393.7436 78.79163 394.2257 74.93286 394.7078 70.35767 395.1899 65.70081 395.6720 60.90344 396.1541 56.19653 396.6363 51.95801 397.1184 48.77673 397.6005 45.59900 398.0826 41.84546 398.5647 37.32629 399.0468 33.64453 399.5290 31.97778 400.0111 30.63440 400.4932 28.22327 400.9753 23.06140 401.4574 19.10779 401.9395 17.29688 402.4217 17.10486 402.9038 16.10913 403.3859 14.00293 403.8680 11.55334 404.3501 8.989624 404.8322 6.121582 405.3144 3.963501 405.7965 2.710693 406.2786 1.977417 406.7607 1.191650 407.2428 0.3287350 407.7249 0.4694820 408.2071 1.136475 408.6892 1.691162 409.1713 2.072876 409.6534 2.231934 410.1355 2.600098 410.6176 3.934082 411.0998 5.995239 411.5819 7.208740 412.0640 7.036011 412.5461 6.289429 413.0282 6.497437 413.5103 7.464844 413.9925 8.066284 414.4746 7.214722 414.9567 5.745850 415.4388 5.127075 415.9209 5.592896 416.4030 5.896240 416.8852 4.520752 417.3673 2.372803 417.8494 0.9278560 418.3315 0.8195800 418.8136 1.523804 419.2957 3.573364 419.7779 6.551270 420.2600 8.034180 420.7421 5.821289 421.2242 2.307129 421.7063 0.8133540 422.1884 3.212402 422.6706 5.312988 423.1527 7.302979 423.6348 9.062134 424.1169 10.36829 424.5990 10.78687 425.0811 11.11340 425.5633 11.33936 426.0454 11.29065 426.5275 12.30469 427.0096 14.99194 427.4917 18.22107 427.9738 21.08344 428.4560 23.43317 428.9381 25.69714 429.4202 28.05475 429.9023 30.31281 430.3844 31.64417 430.8665 31.63751 431.3487 31.88232 431.8308 33.40540 432.3129 36.30334 432.7950 38.56696 433.2771 40.08179 433.7592 41.23492 434.2414 42.38513 434.7235 43.55823 435.2056 45.07635 435.6877 47.44995 436.1698 49.96735 436.6519 50.63031 437.1341 49.56189 437.6162 48.88177 438.0983 50.48578 438.5804 53.43982 439.0625 56.18768 439.5446 58.49438 440.0268 60.50171 440.5089 62.35486 440.9910 63.99768 441.4731 65.32684 441.9552 65.85950 442.4373 66.39026 442.9195 67.56128 443.4016 69.36023 443.8837 70.88019 444.3658 71.77002 444.8479 72.18982 445.3300 72.24225 445.8122 71.03223 446.2943 70.60870 446.7764 71.69379 447.2585 73.80511 447.7406 75.71869 448.2227 77.51440 448.7049 78.94305 449.1870 79.96161 449.6691 80.61401 450.1512 80.62213 450.6333 79.50580 451.1154 78.32196 451.5976 78.29871 452.0797 80.08783 452.5618 80.94135 453.0439 80.21210 453.5260 78.42908 454.0081 76.72809 454.4903 74.95966 454.9724 74.22729 455.4545 75.73621 455.9366 79.08026 456.4187 81.22015 456.9008 81.92206 457.3830 82.13275 457.8651 83.05743 458.3472 84.42017 458.8293 85.38757 459.3114 85.43890 459.7935 85.19232 460.2757 85.41998 460.7578 86.03400 461.2399 86.59827 461.7220 86.37769 462.2041 86.23267 462.6862 87.20996 463.1684 89.74731 463.6505 92.16913 464.1326 94.03381 464.6147 95.14764 465.0968 95.23596 465.5789 92.95947 466.0611 91.05048 466.5432 90.33234 467.0253 90.77985 467.5074 91.61627 467.9895 93.43427 468.4716 95.09540 468.9538 95.95673 469.4359 95.26440 469.9180 95.59119 470.4001 97.50134 470.8822 99.94287 471.3643 101.2399 471.8465 100.8765 472.3286 101.5171 472.8107 104.2567 473.2928 108.4250 473.7749 110.5717 474.2570 110.3813 474.7392 109.6745 475.2213 109.5131 475.7034 109.9691 476.1855 111.5752 476.6676 114.6345 477.1497 117.7331 477.6319 119.1136 478.1140 119.2576 478.5961 119.4043 479.0782 119.6384 479.5603 120.0810 480.0424 121.1304 480.5246 122.7311 481.0067 124.3398 481.4888 125.7097 481.9709 126.7387 482.4530 127.3876 482.9352 127.6927 483.4173 127.5637 483.8994 126.9263 484.3815 125.9233 484.8636 124.7307 485.3457 122.5095 485.8279 120.8198 486.3100 120.5220 486.7921 121.7044 487.2742 122.0728 487.7563 121.3597 488.2384 119.9063 488.7206 117.8421 489.2027 114.8602 489.6848 112.3660 490.1669 110.5098 490.6490 109.0200 491.1311 107.4861 491.6133 105.9927 492.0954 104.1899 492.5775 101.8301 493.0596 99.10492 493.5417 96.61572 494.0238 94.37683 494.5060 92.42773 494.9881 91.15216 495.4702 90.12885 495.9523 88.04407 496.4344 84.50635 496.9165 81.09613 497.3987 79.37732 497.8808 78.88733 498.3629 78.82843 498.8450 79.55560 499.3271 79.99756 499.8092 79.59210 500.2914 78.34631 500.7735 76.45538 501.2556 73.04224 501.7377 69.64917 502.2198 67.28064 502.7019 66.48584 503.1841 65.49481 503.6662 63.70197 504.1483 61.77313 504.6304 60.54523 505.1125 60.67291 505.5946 60.48730 506.0768 59.75867 506.5589 58.51648 507.0410 56.65350 507.5231 53.76581 508.0052 51.37976 508.4873 50.46338 508.9695 51.06232 509.4516 51.46930 509.9337 51.72662 510.4158 51.51135 510.8979 50.16418 511.3800 47.90973 511.8622 45.83698 512.3443 44.07867 512.8264 42.85449 513.3085 42.93182 513.7906 43.89636 514.2728 44.25500 514.7549 43.34851 515.2370 41.36676 515.7191 38.04932 516.2012 33.28650 516.6833 28.99237 517.1655 25.96356 517.6476 23.79413 518.1297 22.14551 518.6118 21.40674 519.0939 20.61798 519.5760 19.73248 520.0582 18.70117 520.5403 17.29010 521.0224 14.63763 521.5045 12.89099 521.9866 13.11707 522.4688 15.29956 522.9509 15.56921 523.4330 13.30676 523.9151 10.54327 524.3972 8.917603 524.8793 8.468750 525.3615 7.553589 525.8436 5.900024 526.3257 4.026062 526.8078 2.665649 527.2899 1.766479 527.7720 1.189453 528.2542 1.424255 528.7363 1.546631 529.2184 0.1791990 529.7005 3.376282 530.1826 6.132324 530.6647 7.194397 531.1469 7.333008 531.6290 7.062500 532.1111 6.300476 532.5932 5.829895 533.0753 6.256470 533.5574 6.991150 534.0396 7.397766 534.5217 6.390259 535.0038 6.202759 535.4859 7.879028 535.9680 10.64227 536.4501 12.01666 536.9323 11.35529 537.4144 10.40845 537.8965 9.865906 538.3786 9.752686 538.8607 8.967529 539.3428 7.357056 539.8250 5.566650 540.3071 4.033020 540.7892 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52.17456 567.7877 54.46893 568.2698 56.69165 568.7520 58.86102 569.2341 60.93707 569.7162 62.94745 570.1983 64.86127 570.6804 66.70728 571.1625 68.46759 571.6447 70.02350 572.1268 71.27722 572.6089 72.31647 573.0910 73.09473 573.5731 73.55554 574.0552 74.27081 574.5374 75.47015 575.0195 77.06110 575.5016 78.95526 575.9837 81.49738 576.4658 83.87421 576.9479 86.01379 577.4301 87.93488 577.9122 89.69702 578.3943 91.32843 578.8764 92.68774 579.3585 93.59821 579.8406 94.18701 580.3228 95.43292 580.8049 97.43274 581.2870 99.30573 581.7691 100.2073 582.2512 100.4722 582.7333 101.7861 583.2155 104.4000 583.6975 106.5308 584.1796 106.1057 584.6617 104.2172 585.1439 102.5496 585.6260 101.1433 586.1081 100.9158 586.5902 103.7971 587.0723 107.9952 587.5544 110.0963 588.0366 106.9119 588.5187 103.9799 589.0008 103.5556 589.4829 105.5145 589.9650 106.2108 590.4471 104.8028 590.9293 103.0831 591.4114 101.8541 591.8935 101.1799 592.3756 100.7646 592.8577 100.6185 593.3398 100.3920 593.8220 100.0174 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