#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:42:34 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1247 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100058.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_2100058 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 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 R110187.rod _rod_data_source.block 3500000 _rod_database.code 2100058 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 106.0670 0.0000000E+00 106.5491 3.857056 107.0313 7.821899 107.5134 10.76746 107.9955 12.82715 108.4776 13.87756 108.9597 15.66943 109.4418 19.19788 109.9240 22.35999 110.4061 22.49609 110.8882 20.75977 111.3703 15.91638 111.8524 9.686646 112.3345 4.683594 112.8167 1.203247 113.2988 1.431274 113.7809 3.141846 114.2630 4.216553 114.7451 5.031006 115.2272 5.964111 115.7094 6.878906 116.1915 6.128418 116.6736 1.608643 117.1557 2.283447 117.6378 2.778809 118.1199 0.8674320 118.6021 0.1430660 119.0842 3.748535 119.5663 12.12231 120.0484 20.07422 120.5305 26.62012 121.0126 33.35400 121.4948 41.88379 121.9769 52.53760 122.4590 63.73975 122.9411 73.95801 123.4232 83.37109 123.9053 92.13159 124.3875 99.53882 124.8696 106.2373 125.3517 113.8757 125.8338 122.7678 126.3159 132.6455 126.7980 143.4424 127.2802 155.0281 127.7623 166.5894 128.2444 177.5784 128.7265 187.8745 129.2086 198.1370 129.6907 208.3057 130.1729 218.5803 130.6550 228.6692 131.1371 238.6997 131.6192 249.3472 132.1013 261.5811 132.5834 276.4543 133.0656 291.3328 133.5477 305.4639 134.0298 319.9792 134.5119 335.7754 134.9940 353.1111 135.4761 371.7209 135.9583 390.8035 136.4404 409.4431 136.9225 429.7373 137.4046 451.6694 137.8867 475.4595 138.3688 501.3247 138.8510 529.7363 139.3331 559.8972 139.8152 588.9014 140.2973 615.4658 140.7794 642.9700 141.2615 672.8755 141.7437 704.8467 142.2258 737.9766 142.7079 770.8943 143.1900 805.2195 143.6721 843.3379 144.1542 885.1213 144.6364 931.1577 145.1185 981.5100 145.6006 1035.839 146.0827 1096.495 146.5648 1163.930 147.0469 1239.008 147.5291 1324.040 148.0112 1419.333 148.4933 1525.580 148.9754 1643.336 149.4575 1770.464 149.9396 1917.302 150.4218 2082.175 150.9039 2266.077 151.3860 2468.310 151.8681 2687.812 152.3502 2927.097 152.8323 3193.961 153.3145 3495.419 153.7966 3823.241 154.2787 4182.591 154.7608 4569.128 155.2429 4979.252 155.7250 5415.337 156.2072 5879.282 156.6893 6324.750 157.1714 6792.343 157.6535 7211.956 158.1356 7578.555 158.6177 7878.362 159.0999 8080.727 159.5820 8155.998 160.0641 8084.309 160.5462 7923.016 161.0283 7633.309 161.5104 7287.647 161.9926 6922.303 162.4747 6544.335 162.9568 6178.679 163.4389 5856.609 163.9210 5575.708 164.4031 5324.369 164.8853 5109.577 165.3674 4920.884 165.8495 4749.794 166.3316 4597.423 166.8137 4453.828 167.2958 4310.074 167.7780 4166.389 168.2601 4025.225 168.7422 3888.964 169.2243 3756.271 169.7064 3624.375 170.1885 3491.706 170.6707 3361.872 171.1528 3237.010 171.6349 3116.405 172.1170 2996.279 172.5991 2873.040 173.0812 2746.377 173.5634 2622.287 174.0455 2503.225 174.5276 2385.705 175.0097 2268.401 175.4918 2151.268 175.9739 2035.601 176.4561 1923.442 176.9382 1813.940 177.4203 1708.431 177.9024 1605.879 178.3845 1507.644 178.8666 1414.351 179.3488 1326.697 179.8309 1244.759 180.3130 1169.833 180.7951 1102.561 181.2772 1042.895 181.7593 993.0061 182.2415 948.2866 182.7236 905.2905 183.2057 863.2961 183.6878 824.4788 184.1699 792.1997 184.6520 768.6270 185.1342 748.9729 185.6163 734.0857 186.0984 722.8115 186.5805 713.8418 187.0626 706.7661 187.5447 702.2766 188.0269 701.9004 188.5090 705.4138 188.9911 712.3325 189.4732 721.9546 189.9553 735.0320 190.4374 752.9885 190.9196 776.9292 191.4017 805.0154 191.8838 834.6418 192.3659 865.1924 192.8480 898.9287 193.3301 936.4216 193.8123 977.7747 194.2944 1023.517 194.7765 1073.127 195.2586 1128.632 195.7407 1190.284 196.2228 1257.927 196.7050 1331.191 197.1871 1409.605 197.6692 1493.210 198.1513 1583.093 198.6334 1680.923 199.1155 1784.817 199.5977 1893.552 200.0798 2007.207 200.5619 2124.653 201.0440 2251.957 201.5261 2394.974 202.0082 2513.312 202.4904 2600.909 202.9725 2662.256 203.4546 2698.844 203.9367 2710.433 204.4188 2694.731 204.9009 2646.083 205.3831 2557.422 205.8652 2455.895 206.3473 2338.879 206.8294 2213.775 207.3115 2082.418 207.7936 1946.582 208.2758 1809.086 208.7579 1674.375 209.2400 1541.664 209.7221 1414.673 210.2042 1292.560 210.6863 1175.980 211.1685 1064.560 211.6506 958.3801 212.1327 858.0833 212.6148 763.7114 213.0969 676.0400 213.5790 596.2830 214.0612 525.2991 214.5433 461.1357 215.0254 401.5405 215.5075 346.4297 215.9896 296.2173 216.4717 252.2085 216.9539 216.3005 217.4360 183.0278 217.9181 152.9329 218.4002 125.0535 218.8823 97.91284 219.3644 71.22583 219.8466 46.36938 220.3287 25.47559 220.8108 8.700684 221.2929 5.632324 221.7750 16.78027 222.2571 25.94727 222.7393 34.79272 223.2214 43.77197 223.7035 51.71973 224.1856 56.47925 224.6677 58.33691 225.1498 60.09497 225.6320 63.40991 226.1141 66.82983 226.5962 67.94385 227.0783 66.20264 227.5604 62.54858 228.0425 58.38110 228.5247 53.51782 229.0068 45.61377 229.4889 33.04248 229.9710 16.93872 230.4531 0.1877440 230.9352 17.57983 231.4174 37.10254 231.8995 59.36279 232.3816 84.35010 232.8637 112.6865 233.3458 144.8015 233.8279 180.4978 234.3101 219.6985 234.7922 261.6895 235.2743 308.3657 235.7564 359.7571 236.2385 415.6331 236.7206 476.3376 237.2028 542.5000 237.6849 613.3450 238.1670 686.7144 238.6491 761.8416 239.1312 841.1982 239.6133 924.6848 240.0955 1012.872 240.5776 1107.552 241.0597 1208.838 241.5418 1317.154 242.0239 1432.907 242.5060 1559.836 242.9882 1690.835 243.4703 1822.928 243.9524 1957.608 244.4345 2097.667 244.9166 2244.673 245.3987 2398.236 245.8809 2553.883 246.3630 2714.693 246.8451 2873.738 247.3272 3031.658 247.8093 3186.726 248.2914 3336.660 248.7736 3480.719 249.2557 3617.904 249.7378 3742.785 250.2199 3855.630 250.7020 3953.991 251.1841 4039.916 251.6663 4110.571 252.1484 4162.098 252.6305 4192.981 253.1126 4203.919 253.5947 4197.344 254.0768 4165.592 254.5590 4122.760 255.0411 4065.930 255.5232 4000.218 256.0053 3929.861 256.4874 3856.903 256.9695 3781.579 257.4517 3704.560 257.9338 3616.615 258.4159 3538.282 258.8980 3472.109 259.3801 3414.356 259.8622 3360.816 260.3444 3310.038 260.8265 3265.479 261.3086 3220.984 261.7907 3187.470 262.2728 3154.735 262.7549 3124.939 263.2371 3094.598 263.7192 3060.031 264.2013 3020.223 264.6834 2977.760 265.1655 2936.862 265.6476 2900.941 266.1298 2857.346 266.6119 2803.767 267.0940 2743.390 267.5761 2678.820 268.0582 2610.418 268.5403 2538.899 269.0225 2464.887 269.5046 2388.154 269.9867 2308.857 270.4688 2225.891 270.9509 2141.317 271.4330 2056.297 271.9152 1971.256 272.3973 1886.722 272.8794 1803.462 273.3615 1721.447 273.8436 1641.745 274.3257 1562.790 274.8079 1486.762 275.2900 1416.823 275.7721 1352.606 276.2542 1291.379 276.7363 1231.323 277.2184 1172.698 277.7006 1113.521 278.1827 1050.871 278.6648 990.1392 279.1469 936.1472 279.6290 888.4297 280.1111 841.3835 280.5933 790.8301 281.0754 739.0105 281.5575 692.2319 282.0396 652.5435 282.5217 615.9382 283.0038 581.1819 283.4860 547.7488 283.9681 512.6226 284.4502 473.4021 284.9323 433.0195 285.4144 397.1516 285.8965 366.8147 286.3787 338.3540 286.8608 309.2415 287.3429 280.6575 287.8250 256.0959 288.3071 237.6709 288.7892 222.2388 289.2714 204.8176 289.7535 185.1470 290.2356 165.8459 290.7177 148.2048 291.1998 131.8396 291.6819 115.2964 292.1641 97.75146 292.6462 80.96777 293.1283 66.93237 293.6104 55.37183 294.0925 44.86792 294.5746 35.17188 295.0568 26.15234 295.5389 17.57495 296.0210 9.429688 296.5031 1.699219 296.9852 6.546143 297.4673 14.64331 297.9495 20.20679 298.4316 20.81812 298.9137 19.06714 299.3958 19.05957 299.8779 21.33545 300.3600 23.17310 300.8422 23.16870 301.3243 21.40063 301.8064 17.71313 302.2885 11.94312 302.7706 4.306885 303.2527 5.365967 303.7349 17.22681 304.2170 29.43677 304.6991 39.92773 305.1812 50.99878 305.6633 65.69897 306.1454 84.79834 306.6276 106.5339 307.1097 129.7727 307.5918 154.4431 308.0739 179.9678 308.5560 204.7249 309.0381 231.5686 309.5203 263.2908 310.0024 300.3362 310.4845 339.6824 310.9666 379.1265 311.4487 419.0247 311.9308 460.6392 312.4130 503.1436 312.8951 548.9426 313.3772 599.1631 313.8593 653.6887 314.3414 711.3662 314.8235 772.4280 315.3057 836.2444 315.7878 902.2339 316.2699 970.3794 316.7520 1040.001 317.2341 1108.666 317.7162 1177.847 318.1984 1252.205 318.6805 1335.685 319.1626 1423.983 319.6447 1510.501 320.1268 1594.952 320.6089 1679.019 321.0911 1764.498 321.5732 1850.469 322.0553 1935.347 322.5374 2019.583 323.0195 2102.136 323.5016 2182.294 323.9838 2260.926 324.4659 2334.890 324.9480 2402.916 325.4301 2464.558 325.9122 2519.925 326.3943 2569.552 326.8765 2612.366 327.3586 2647.739 327.8407 2675.585 328.3228 2695.777 328.8049 2708.078 329.2870 2712.668 329.7692 2711.029 330.2513 2703.160 330.7334 2687.634 331.2155 2662.258 331.6976 2629.226 332.1797 2593.071 332.6619 2554.202 333.1440 2512.022 333.6261 2464.709 334.1082 2413.731 334.5903 2361.404 335.0724 2308.407 335.5546 2254.779 336.0367 2200.712 336.5188 2146.580 337.0009 2092.452 337.4830 2039.040 337.9651 1985.391 338.4473 1929.989 338.9294 1871.976 339.4115 1813.347 339.8936 1755.943 340.3757 1699.458 340.8578 1643.213 341.3400 1585.478 341.8221 1529.136 342.3042 1478.159 342.7863 1432.818 343.2684 1389.390 343.7505 1346.417 344.2327 1303.951 344.7148 1261.974 345.1969 1220.280 345.6790 1179.597 346.1611 1140.405 346.6432 1102.582 347.1254 1067.438 347.6075 1036.377 348.0896 1007.718 348.5717 979.8816 349.0538 952.5830 349.5359 926.8289 350.0181 903.3645 350.5002 882.1150 350.9823 862.0049 351.4644 842.8040 351.9465 825.0203 352.4286 808.7549 352.9108 794.1245 353.3929 781.4827 353.8750 771.5869 354.3571 763.3616 354.8392 753.7039 355.3214 741.1367 355.8035 730.3008 356.2856 724.8225 356.7677 722.1338 357.2498 716.9553 357.7319 707.3862 358.2141 696.8384 358.6962 690.0161 359.1783 687.4663 359.6604 685.5869 360.1425 685.6169 360.6246 685.1873 361.1068 679.8911 361.5889 669.9170 362.0710 663.7771 362.5531 671.1570 363.0352 691.3052 363.5173 695.3755 363.9995 672.7383 364.4816 646.2722 364.9637 626.0100 365.4458 610.6055 365.9279 595.5571 366.4100 578.6506 366.8922 560.2764 367.3743 541.9609 367.8564 523.5249 368.3385 505.3291 368.8206 488.3835 369.3027 471.2466 369.7849 452.5051 370.2670 431.8206 370.7491 409.2932 371.2312 384.9590 371.7133 358.4553 372.1954 331.4927 372.6776 302.4197 373.1597 274.4185 373.6418 249.5718 374.1239 227.6594 374.6060 206.9045 375.0881 185.5957 375.5703 163.8916 376.0524 143.8667 376.5345 125.7759 377.0166 108.8950 377.4987 92.99634 377.9808 78.17334 378.4630 64.66064 378.9451 52.57544 379.4272 41.50024 379.9093 30.43237 380.3914 18.69116 380.8735 8.066162 381.3557 1.742432 381.8378 10.31909 382.3199 17.24731 382.8020 22.61548 383.2841 26.97559 383.7662 31.03589 384.2484 35.04321 384.7305 37.30200 385.2126 35.68359 385.6947 34.36206 386.1768 35.61450 386.6589 38.12402 387.1411 39.01514 387.6232 36.29834 388.1053 31.14771 388.5874 27.87207 389.0695 27.76025 389.5516 27.11768 390.0338 25.13892 390.5159 22.31519 390.9980 19.03296 391.4801 15.39673 391.9622 11.32593 392.4443 6.341309 392.9265 0.2155760 393.4086 4.694336 393.8907 6.692627 394.3728 8.746582 394.8549 12.75830 395.3370 18.39966 395.8192 24.14575 396.3013 29.06079 396.7834 33.34082 397.2655 37.56201 397.7476 41.64697 398.2297 45.86768 398.7119 49.91553 399.1940 54.30664 399.6761 60.02539 400.1582 67.87012 400.6403 75.84326 401.1224 81.45239 401.6046 84.88110 402.0867 89.14160 402.5688 95.32544 403.0509 102.5352 403.5330 109.2415 404.0151 115.3650 404.4973 123.0469 404.9794 134.2908 405.4615 147.3962 405.9436 159.4209 406.4257 169.9104 406.9078 179.8887 407.3900 189.6138 407.8721 199.4172 408.3542 210.8384 408.8363 224.4458 409.3184 239.2881 409.8005 254.1953 410.2827 269.6826 410.7648 287.7058 411.2469 309.5837 411.7290 333.5442 412.2111 355.3372 412.6932 373.6533 413.1754 393.3142 413.6575 415.5676 414.1396 439.2822 414.6217 463.7998 415.1038 488.8132 415.5859 513.5994 416.0681 537.4436 416.5502 560.2620 417.0323 582.6699 417.5144 605.9927 417.9965 627.6147 418.4786 646.1340 418.9608 662.1855 419.4429 677.2095 419.9250 691.9387 420.4071 706.0752 420.8892 718.9456 421.3713 732.5232 421.8535 741.3276 422.3356 744.1289 422.8177 743.3252 423.2998 740.8916 423.7819 736.9763 424.2640 730.2356 424.7462 718.7200 425.2283 701.9492 425.7104 686.5986 426.1925 675.3469 426.6746 662.5706 427.1567 645.9338 427.6389 626.8843 428.1210 607.9004 428.6031 590.1765 429.0852 572.9155 429.5673 554.6765 430.0494 535.2844 430.5316 515.4517 431.0137 494.5564 431.4958 473.9795 431.9779 455.1604 432.4600 437.9917 432.9421 420.7498 433.4243 401.6272 433.9064 381.2534 434.3885 362.1609 434.8706 344.4141 435.3527 327.8821 435.8348 312.6882 436.3170 298.5208 436.7991 284.7793 437.2812 271.4131 437.7633 258.3955 438.2454 245.6921 438.7275 233.2273 439.2097 220.7085 439.6918 208.0408 440.1739 195.5940 440.6560 183.8955 441.1381 172.8101 441.6202 162.7312 442.1024 154.2126 442.5845 146.6394 443.0666 139.6895 443.5487 133.2268 444.0308 126.6157 444.5129 118.7642 444.9951 110.3950 445.4772 106.9050 445.9593 115.5308 446.4414 120.1755 446.9235 113.6770 447.4056 100.6343 447.8878 87.30347 448.3699 75.91479 448.8520 66.38257 449.3341 58.47021 449.8162 52.53247 450.2983 47.95337 450.7805 46.12866 451.2626 45.58252 451.7447 46.58423 452.2268 48.25049 452.7089 48.43750 453.1910 45.44067 453.6732 40.36401 454.1553 37.97656 454.6374 39.41211 455.1195 41.77222 455.6016 45.14526 456.0837 48.74341 456.5659 52.05420 457.0480 54.91357 457.5301 57.27710 458.0122 58.39526 458.4943 58.32129 458.9764 60.89453 459.4586 68.40381 459.9407 75.30200 460.4228 77.56104 460.9049 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