#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:36 +0300 (Thu, 07 Jun 2018) $ #$Revision: 959 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100040.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_2100040 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 R110187 _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 R110187.rod _rod_data_source.block 3500000 _rod_database.code 2100040 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 185.9513 0.0000000E+00 186.4334 0.5192870 186.9155 0.7811280 187.3976 1.897583 187.8798 1.140991 188.3619 9.769043 188.8440 21.96887 189.3261 34.99854 189.8082 48.74854 190.2903 63.67236 190.7725 79.93506 191.2546 98.00610 191.7367 118.0205 192.2188 139.7432 192.7009 163.0057 193.1830 187.6019 193.6652 213.3632 194.1473 239.6497 194.6294 265.6860 195.1115 292.2799 195.5936 321.9420 196.0757 354.8982 196.5579 390.1633 197.0400 425.7506 197.5221 461.1606 198.0042 498.3574 198.4863 540.0602 198.9684 586.2356 199.4506 630.2637 199.9327 670.9175 200.4148 709.7275 200.8969 750.2103 201.3790 793.5658 201.8611 834.6924 202.3433 872.3281 202.8254 908.1003 203.3075 940.5754 203.7896 970.5875 204.2717 994.4878 204.7538 1006.125 205.2360 1006.539 205.7181 996.2349 206.2002 968.6858 206.6823 921.1580 207.1644 867.9855 207.6465 807.6261 208.1287 743.1188 208.6108 682.7985 209.0929 627.7616 209.5750 575.0116 210.0571 522.8789 210.5392 470.4052 211.0214 421.7947 211.5035 377.4995 211.9856 337.3961 212.4677 299.6635 212.9498 263.9517 213.4319 231.2792 213.9140 202.1050 214.3962 176.7698 214.8783 153.7339 215.3604 133.3236 215.8425 115.1034 216.3246 97.85376 216.8067 80.85620 217.2889 65.91223 217.7710 54.53345 218.2531 48.25159 218.7352 40.73303 219.2173 30.73889 219.6994 18.97937 220.1816 9.154419 220.6637 1.329102 221.1458 4.971558 221.6279 9.958008 222.1100 13.52014 222.5921 16.03223 223.0743 16.90808 223.5564 16.71948 224.0385 18.38428 224.5206 23.34302 225.0027 27.89587 225.4848 29.64709 225.9670 27.59009 226.4491 25.13391 226.9312 22.54932 227.4133 19.74963 227.8954 16.09790 228.3775 11.97534 228.8597 6.626099 229.3418 0.3736570 229.8239 9.289307 230.3060 19.09058 230.7881 29.27588 231.2702 40.22180 231.7524 53.10120 232.2345 67.13013 232.7166 83.75037 233.1987 104.0092 233.6808 129.9783 234.1629 154.6038 234.6451 176.2823 235.1272 196.2585 235.6093 220.5178 236.0914 249.8341 236.5735 282.3516 237.0556 317.2180 237.5378 354.9425 238.0199 393.9117 238.5020 433.7283 238.9841 474.9393 239.4662 517.8199 239.9483 561.6000 240.4305 608.2755 240.9126 659.6675 241.3947 717.7924 241.8768 776.2170 242.3589 833.8340 242.8410 891.3743 243.3232 953.0038 243.8053 1020.092 244.2874 1089.872 244.7695 1160.717 245.2516 1233.760 245.7337 1306.053 246.2159 1376.375 246.6980 1446.200 247.1801 1519.050 247.6622 1597.474 248.1443 1676.055 248.6264 1751.757 249.1086 1825.590 249.5907 1895.275 250.0728 1960.934 250.5549 2022.413 251.0370 2079.478 251.5191 2133.224 252.0013 2181.085 252.4834 2222.592 252.9655 2257.290 253.4476 2286.033 253.9297 2309.135 254.4118 2326.174 254.8940 2336.052 255.3761 2336.155 255.8582 2333.727 256.3403 2331.643 256.8224 2330.369 257.3046 2327.332 257.7867 2320.780 258.2688 2313.455 258.7509 2310.781 259.2330 2313.484 259.7151 2319.158 260.1973 2326.792 260.6794 2335.705 261.1615 2349.046 261.6436 2368.378 262.1257 2390.594 262.6078 2410.400 263.0900 2426.866 263.5721 2443.023 264.0542 2460.873 264.5363 2482.041 265.0184 2496.340 265.5005 2504.024 265.9827 2505.264 266.4648 2500.229 266.9469 2488.695 267.4290 2471.741 267.9111 2450.217 268.3932 2424.431 268.8754 2388.463 269.3575 2340.359 269.8396 2285.033 270.3217 2229.318 270.8038 2174.067 271.2859 2115.370 271.7681 2051.789 272.2502 1983.725 272.7323 1915.329 273.2144 1847.492 273.6965 1779.750 274.1786 1711.834 274.6608 1642.834 275.1429 1575.427 275.6250 1510.379 276.1071 1447.728 276.5892 1384.930 277.0714 1322.556 277.5535 1260.853 278.0356 1199.845 278.5177 1139.279 278.9998 1081.312 279.4819 1026.873 279.9641 975.2593 280.4462 925.2911 280.9283 876.8757 281.4104 830.4907 281.8925 786.3300 282.3746 744.2352 282.8568 701.8213 283.3389 658.2539 283.8210 615.1102 284.3031 576.4661 284.7852 542.5293 285.2673 510.7458 285.7495 478.5067 286.2316 446.1339 286.7137 417.4484 287.1958 393.4054 287.6779 372.7025 288.1600 353.5544 288.6422 335.8601 289.1243 317.3062 289.6064 295.5001 290.0885 271.2754 290.5706 250.1973 291.0527 233.0734 291.5349 218.3453 292.0170 203.9443 292.4991 189.9282 292.9812 175.9055 293.4633 161.7472 293.9454 147.4966 294.4276 133.3025 294.9097 119.2040 295.3918 105.6110 295.8739 92.76147 296.3560 80.87354 296.8381 70.40222 297.3203 62.08997 297.8024 55.37354 298.2845 49.18005 298.7666 43.50989 299.2487 38.04797 299.7308 32.30139 300.2130 26.42017 300.6951 20.88782 301.1772 15.45667 301.6593 10.69421 302.1414 7.132446 302.6235 4.797241 303.1057 4.194702 303.5878 6.616577 304.0699 11.00684 304.5520 15.37183 305.0341 19.04187 305.5162 22.42175 305.9984 25.51917 306.4805 28.47107 306.9626 32.47705 307.4447 38.43481 307.9268 45.87842 308.4089 54.06311 308.8911 62.54187 309.3732 72.12085 309.8553 83.34326 310.3374 96.12097 310.8195 110.4663 311.3016 126.6093 311.7838 143.9801 312.2659 162.2977 312.7480 181.4808 313.2301 201.4456 313.7122 222.0802 314.1943 243.6901 314.6765 266.4695 315.1586 291.3237 315.6407 316.7366 316.1228 341.7045 316.6049 365.4951 317.0870 390.9500 317.5692 420.4850 318.0513 451.9951 318.5334 482.3613 319.0155 508.5831 319.4976 535.1907 319.9797 563.8745 320.4619 594.8361 320.9440 627.0177 321.4261 661.4088 321.9082 695.9954 322.3903 728.7188 322.8724 757.7769 323.3546 786.6123 323.8367 816.7729 324.3188 848.1001 324.8009 876.8989 325.2830 900.5541 325.7651 922.3430 326.2473 944.3159 326.7294 970.8633 327.2115 992.7803 327.6936 1008.136 328.1757 1017.864 328.6578 1026.726 329.1400 1035.801 329.6221 1042.965 330.1042 1047.531 330.5863 1050.843 331.0684 1049.515 331.5505 1042.044 332.0327 1030.208 332.5148 1017.901 332.9969 1004.654 333.4790 991.2064 333.9611 977.7197 334.4432 964.4797 334.9254 950.0220 335.4075 935.0483 335.8896 918.3340 336.3717 897.6849 336.8538 871.6090 337.3359 845.5044 337.8180 820.6428 338.3001 797.1462 338.7823 775.9893 339.2644 758.5566 339.7465 741.3201 340.2286 720.5090 340.7107 695.7343 341.1928 670.9176 341.6750 646.9858 342.1571 623.8536 342.6392 602.9922 343.1213 584.6090 343.6034 566.5211 344.0855 546.1454 344.5677 523.8281 345.0498 503.7708 345.5319 486.7896 346.0140 472.0345 346.4961 458.0819 346.9782 444.9836 347.4604 432.6434 347.9425 420.8107 348.4246 409.6892 348.9067 400.5967 349.3888 393.7034 349.8709 388.2952 350.3531 383.9791 350.8352 380.5363 351.3173 377.1864 351.7994 372.7715 352.2815 368.4507 352.7636 365.8969 353.2458 365.0919 353.7279 366.1600 354.2100 370.3541 354.6921 376.2971 355.1742 381.5990 355.6563 385.2936 356.1385 388.3153 356.6206 390.7109 357.1027 392.8662 357.5848 396.6566 358.0669 404.4878 358.5490 413.8647 359.0312 422.3969 359.5133 429.4727 359.9954 436.2035 360.4775 443.8662 360.9596 451.7190 361.4417 458.0668 361.9239 461.9386 362.4060 464.4596 362.8881 466.1234 363.3702 466.9287 363.8523 467.2568 364.3344 468.3059 364.8166 468.5806 365.2987 466.3420 365.7808 458.7340 366.2629 451.1282 366.7450 446.1234 367.2271 443.6941 367.7093 437.5699 368.1914 425.4429 368.6735 410.3623 369.1556 394.1360 369.6377 376.4818 370.1198 358.5950 370.6020 340.8064 371.0841 322.8348 371.5662 303.5077 372.0483 281.7957 372.5304 260.2517 373.0125 240.0199 373.4947 221.9972 373.9768 203.0284 374.4589 182.3287 374.9410 161.0770 375.4231 141.4794 375.9052 123.7046 376.3874 106.7496 376.8695 90.40552 377.3516 74.50024 377.8337 60.52454 378.3158 48.69373 378.7979 37.70251 379.2801 26.20300 379.7622 14.00586 380.2443 3.157227 380.7264 6.078613 381.2085 13.78711 381.6906 20.34094 382.1728 25.73767 382.6549 29.87366 383.1370 32.35352 383.6191 33.45850 384.1012 33.84192 384.5833 33.43311 385.0655 33.02795 385.5476 34.53259 386.0297 37.21960 386.5118 38.19019 386.9939 34.75208 387.4760 29.31250 387.9582 25.32971 388.4403 22.85730 388.9224 20.82019 389.4045 18.76880 389.8866 16.47034 390.3687 13.56006 390.8509 9.385864 391.3330 5.098145 391.8151 2.003540 392.2972 0.3629150 392.7793 3.863281 393.2614 10.71533 393.7436 18.21301 394.2257 24.40259 394.7078 28.34155 395.1899 32.32605 395.6720 37.32996 396.1541 42.84119 396.6363 48.04956 397.1184 53.18298 397.6005 57.56531 398.0826 60.26453 398.5647 60.81445 399.0468 63.43481 399.5290 71.09790 400.0111 79.54919 400.4932 85.33386 400.9753 85.28662 401.4574 86.85962 401.9395 91.45435 402.4217 98.33984 402.9038 103.9683 403.3859 107.6783 403.8680 111.1168 404.3501 115.1312 404.8322 119.9928 405.3144 124.3621 405.7965 127.9484 406.2786 131.3595 406.7607 135.3978 407.2428 139.9788 407.7249 145.6901 408.2071 153.0618 408.6892 161.7855 409.1713 169.5439 409.6534 176.1313 410.1355 183.0277 410.6176 191.5256 411.0998 201.5179 411.5819 212.4806 412.0640 224.6687 412.5461 237.1815 413.0282 248.5162 413.5103 258.8568 413.9925 269.4773 414.4746 281.2312 414.9567 293.7935 415.4388 306.8077 415.9209 320.4423 416.4030 333.5406 416.8852 346.0601 417.3673 357.3674 417.8494 366.4872 418.3315 371.0895 418.8136 375.1049 419.2957 381.6493 419.7779 390.2373 420.2600 397.7157 420.7421 402.3944 421.2242 405.5861 421.7063 408.2255 422.1884 410.7456 422.6706 412.2954 423.1527 413.4906 423.6348 413.4807 424.1169 410.7037 424.5990 403.0513 425.0811 394.2933 425.5633 385.3033 426.0454 376.0236 426.5275 366.9064 427.0096 358.7704 427.4917 349.9497 427.9738 338.8341 428.4560 324.0582 428.9381 309.8799 429.4202 297.0452 429.9023 285.2794 430.3844 272.6266 430.8665 258.7999 431.3487 245.1731 431.8308 232.5468 432.3129 221.0490 432.7950 209.3198 433.2771 197.2584 433.7592 185.3931 434.2414 174.1339 434.7235 163.4805 435.2056 153.2996 435.6877 143.4340 436.1698 134.1683 436.6519 125.8054 437.1341 118.3708 437.6162 112.0487 438.0983 107.8041 438.5804 104.1157 439.0625 98.72705 439.5446 90.93982 440.0268 82.68274 440.5089 75.05798 440.9910 68.31299 441.4731 63.01587 441.9552 60.63342 442.4373 58.77612 442.9195 55.66809 443.4016 51.19165 443.8837 46.89807 444.3658 43.82422 444.8479 41.27283 445.3300 38.63818 445.8122 34.58594 446.2943 31.68884 446.7764 30.99292 447.2585 31.73743 447.7406 31.99109 448.2227 31.30457 448.7049 30.54041 449.1870 29.97205 449.6691 29.71924 450.1512 28.69934 450.6333 26.23511 451.1154 23.81152 451.5976 22.79956 452.0797 23.36304 452.5618 25.20862 453.0439 29.03735 453.5260 33.77405 454.0081 35.44531 454.4903 33.50049 454.9724 32.07397 455.4545 33.96692 455.9366 38.65210 456.4187 42.08337 456.9008 43.95874 457.3830 45.51172 457.8651 48.28357 458.3472 51.94104 458.8293 55.47986 459.3114 58.43091 459.7935 61.20923 460.2757 64.17163 460.7578 67.35071 461.2399 70.93982 461.7220 75.53442 462.2041 80.33057 462.6862 84.26111 463.1684 86.79199 463.6505 90.27466 464.1326 97.16418 464.6147 105.3568 465.0968 112.1731 465.5789 115.3678 466.0611 118.5304 466.5432 122.6062 467.0253 127.6014 467.5074 133.1130 467.9895 139.9066 468.4716 146.6255 468.9538 152.4639 469.4359 156.1750 469.9180 161.6697 470.4001 169.6918 470.8822 179.0649 471.3643 188.0944 471.8465 196.6572 472.3286 205.0364 472.8107 213.1915 473.2928 221.1110 473.7749 229.2076 474.2570 237.4866 474.7392 246.0446 475.2213 254.6748 475.7034 263.3619 476.1855 273.1238 476.6676 284.4952 477.1497 295.5292 477.6319 302.8918 478.1140 307.6552 478.5961 313.1383 479.0782 321.4297 479.5603 330.7656 480.0424 339.3685 480.5246 347.1594 481.0067 353.9758 481.4888 359.2254 481.9709 363.7653 482.4530 368.5166 482.9352 374.1999 483.4173 378.6844 483.8994 380.5345 484.3815 380.8114 484.8636 381.1273 485.3457 381.8495 485.8279 382.5380 486.3100 383.8184 486.7921 385.6531 487.2742 385.1259 487.7563 380.3820 488.2384 375.1823 488.7206 371.9686 489.2027 372.5065 489.6848 370.2224 490.1669 364.1567 490.6490 356.1768 491.1311 348.9725 491.6133 342.7626 492.0954 336.7477 492.5775 330.8657 493.0596 324.9009 493.5417 317.8145 494.0238 309.6337 494.5060 301.1886 494.9881 293.1261 495.4702 285.3304 495.9523 277.0593 496.4344 268.1650 496.9165 259.2916 497.3987 251.0108 497.8808 243.1818 498.3629 235.7767 498.8450 229.6804 499.3271 223.2135 499.8092 214.8254 500.2914 204.8562 500.7735 196.0561 501.2556 190.4105 501.7377 185.2974 502.2198 179.0075 502.7019 170.3488 503.1841 162.8836 503.6662 157.6431 504.1483 153.5676 504.6304 149.5258 505.1125 145.3824 505.5946 141.6381 506.0768 138.3593 506.5589 135.5126 507.0410 132.7723 507.5231 130.0893 508.0052 127.6287 508.4873 125.3674 508.9695 123.3774 509.4516 121.7245 509.9337 120.3966 510.4158 119.3845 510.8979 119.0173 511.3800 119.0422 511.8622 118.4714 512.3443 116.9547 512.8264 114.8342 513.3085 111.9413 513.7906 108.6318 514.2728 106.1771 514.7549 106.2432 515.2370 106.8645 515.7191 106.4645 516.2012 104.8926 516.6833 102.6178 517.1655 99.09955 517.6476 95.34564 518.1297 92.23444 518.6118 91.28375 519.0939 89.32623 519.5760 85.34302 520.0582 80.06464 520.5403 75.07446 521.0224 70.72925 521.5045 66.29138 521.9866 61.52081 522.4688 56.38196 522.9509 51.42438 523.4330 46.63763 523.9151 41.92627 524.3972 37.33167 524.8793 32.89227 525.3615 27.68665 525.8436 21.29901 526.3257 14.87000 526.8078 10.44788 527.2899 7.658203 527.7720 4.860962 528.2542 1.296997 528.7363 2.460541 529.2184 5.834229 529.7005 8.776917 530.1826 11.31415 530.6647 13.11584 531.1469 14.70108 531.6290 16.78101 532.1111 19.67508 532.5932 21.78967 533.0753 22.08224 533.5574 21.46149 534.0396 20.82962 534.5217 19.95996 535.0038 19.54855 535.4859 19.95978 535.9680 20.91608 536.4501 21.64899 536.9323 22.43347 537.4144 22.51813 537.8965 21.48633 538.3786 19.31509 538.8607 17.12720 539.3428 14.92838 539.8250 12.72000 540.3071 10.43839 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