#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:41:50 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1236 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100057.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_2100057 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 R070260 _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 R070260.rod _rod_data_source.block 3500000 _rod_database.code 2100057 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 127.7623 0.0000000E+00 128.2444 0.3835140 128.7265 1.679123 129.2086 3.370316 129.6907 4.712173 130.1729 7.515747 130.6550 7.796219 131.1371 5.153381 131.6192 2.265793 132.1013 0.1544340 132.5834 1.239410 133.0656 1.610886 133.5477 0.4653170 134.0298 1.208176 134.5119 2.684799 134.9940 3.709778 135.4761 4.496429 135.9583 5.510254 136.4404 6.620499 136.9225 8.130814 137.4046 10.21660 137.8867 12.68610 138.3688 15.35983 138.8510 18.26123 139.3331 21.12021 139.8152 22.96159 140.2973 23.02385 140.7794 23.39806 141.2615 25.18056 141.7437 28.10800 142.2258 30.97325 142.7079 32.77600 143.1900 34.34128 143.6721 37.35016 144.1542 42.58704 144.6364 48.42068 145.1185 53.11424 145.6006 56.43675 146.0827 60.01199 146.5648 64.75159 147.0469 70.19308 147.5291 76.04158 148.0112 82.34619 148.4933 88.83997 148.9754 94.76505 149.4575 99.39072 149.9396 104.8425 150.4218 112.2383 150.9039 120.6478 151.3860 128.8339 151.8681 136.1008 152.3502 142.5639 152.8323 148.8203 153.3145 154.4893 153.7966 160.3274 154.2787 167.1589 154.7608 174.3194 155.2429 180.5375 155.7250 184.7368 156.2072 186.7279 156.6893 189.3055 157.1714 192.8849 157.6535 196.5382 158.1356 200.3114 158.6177 203.9551 159.0999 206.8253 159.5820 208.3443 160.0641 208.3084 160.5462 207.2569 161.0283 204.4779 161.5104 201.2394 161.9926 198.5038 162.4747 196.4044 162.9568 194.4362 163.4389 192.0691 163.9210 189.3221 164.4031 186.6910 164.8853 185.0137 165.3674 183.2819 165.8495 179.8181 166.3316 173.9632 166.8137 167.4693 167.2958 161.8118 167.7780 156.8480 168.2601 152.2974 168.7422 148.4213 169.2243 144.9533 169.7064 140.8078 170.1885 135.3461 170.6707 129.8549 171.1528 125.1826 171.6349 121.2190 172.1170 117.4062 172.5991 113.2029 173.0812 108.5692 173.5634 104.4172 174.0455 101.3867 174.5276 98.36948 175.0097 94.76578 175.4918 90.66002 175.9739 86.63240 176.4561 83.41028 176.9382 81.26350 177.4203 78.92450 177.9024 76.40288 178.3845 73.71648 178.8666 70.81729 179.3488 67.74362 179.8309 64.58711 180.3130 61.51364 180.7951 58.51369 181.2772 55.65204 181.7593 52.49600 182.2415 49.73079 182.7236 48.35889 183.2057 48.45840 183.6878 48.65671 184.1699 46.76666 184.6520 41.02615 185.1342 36.62891 185.6163 34.17639 186.0984 32.82097 186.5805 31.59023 187.0626 30.21449 187.5447 28.71942 188.0269 27.07977 188.5090 25.23373 188.9911 23.53304 189.4732 21.99001 189.9553 20.62224 190.4374 19.54024 190.9196 18.87291 191.4017 18.52234 191.8838 18.04988 192.3659 17.36090 192.8480 17.20134 193.3301 18.28435 193.8123 20.26488 194.2944 21.88785 194.7765 22.81033 195.2586 23.25522 195.7407 23.34119 196.2228 23.05629 196.7050 23.10123 197.1871 24.07385 197.6692 25.94092 198.1513 27.91975 198.6334 29.49432 199.1155 31.51686 199.5977 34.63904 200.0798 38.87572 200.5619 43.58516 201.0440 48.37912 201.5261 53.39105 202.0082 57.75995 202.4904 60.67216 202.9725 63.41927 203.4546 66.75958 203.9367 70.72929 204.4188 74.74622 204.9009 77.97949 205.3831 80.04001 205.8652 82.50067 206.3473 85.71057 206.8294 89.06909 207.3115 92.59250 207.7936 96.09624 208.2758 98.97217 208.7579 100.2758 209.2400 99.32791 209.7221 98.14346 210.2042 96.13776 210.6863 94.33739 211.1685 93.68428 211.6506 94.24864 212.1327 95.13159 212.6148 95.01447 213.0969 93.31873 213.5790 91.73280 214.0612 90.13937 214.5433 88.71970 215.0254 87.72102 215.5075 87.17770 215.9896 86.70285 216.4717 85.71451 216.9539 83.76617 217.4360 82.45979 217.9181 82.52560 218.4002 82.82784 218.8823 82.17418 219.3644 80.29404 219.8466 77.97409 220.3287 76.14575 220.8108 74.75293 221.2929 73.77568 221.7750 73.80154 222.2571 74.16402 222.7393 73.83414 223.2214 72.46375 223.7035 70.74545 224.1856 69.67271 224.6677 69.16461 225.1498 68.45906 225.6320 67.22583 226.1141 65.81329 226.5962 64.73584 227.0783 64.09792 227.5604 63.65895 228.0425 63.18163 228.5247 62.70755 229.0068 62.35194 229.4889 62.15025 229.9710 62.05241 230.4531 62.05045 230.9352 62.26256 231.4174 62.34241 231.8995 62.04298 232.3816 61.53410 232.8637 61.01035 233.3458 60.06441 233.8279 58.92436 234.3101 58.81314 234.7922 60.53787 235.2743 62.36501 235.7564 63.14522 236.2385 63.18810 236.7206 63.18692 237.2028 63.52879 237.6849 64.15182 238.1670 64.69615 238.6491 65.13268 239.1312 65.62137 239.6133 66.09059 240.0955 66.58209 240.5776 67.29967 241.0597 68.56941 241.5418 70.12025 242.0239 70.52617 242.5060 68.86366 242.9882 67.26143 243.4703 66.35139 243.9524 65.88509 244.4345 65.45621 244.9166 64.80756 245.3987 64.04736 245.8809 63.73067 246.3630 64.30812 246.8451 64.77142 247.3272 65.06633 247.8093 65.09065 248.2914 64.66751 248.7736 63.67404 249.2557 62.27103 249.7378 61.12703 250.2199 60.64536 250.7020 59.91885 251.1841 58.89040 251.6663 57.54715 252.1484 55.82463 252.6305 53.67432 253.1126 51.27374 253.5947 49.11812 254.0768 47.58719 254.5590 45.87711 255.0411 43.75880 255.5232 41.51195 256.0053 39.36353 256.4874 37.42149 256.9695 35.73830 257.4517 34.44591 257.9338 34.28908 258.4159 33.62103 258.8980 31.60144 259.3801 29.41972 259.8622 28.81404 260.3444 30.32616 260.8265 32.24254 261.3086 31.25488 261.7907 24.18382 262.2728 19.11288 262.7549 17.32201 263.2371 16.97693 263.7192 16.37421 264.2013 15.03886 264.6834 13.43135 265.1655 12.22983 265.6476 11.63776 266.1298 11.01962 266.6119 10.44806 267.0940 9.794601 267.5761 8.812912 268.0582 7.473114 268.5403 6.227921 269.0225 5.672119 269.5046 6.041199 269.9867 6.052170 270.4688 5.464935 270.9509 4.643906 271.4330 3.886887 271.9152 3.233124 272.3973 2.557678 272.8794 1.712662 273.3615 0.6828310 273.8436 0.1526180 274.3257 0.8716740 274.8079 1.344330 275.2900 1.299393 275.7721 0.7724460 276.2542 0.3140260 276.7363 0.3978880 277.2184 0.9545290 277.7006 1.241135 278.1827 0.7548070 278.6648 0.3894500 279.1469 1.046646 279.6290 2.581314 280.1111 3.812424 280.5933 4.013901 281.0754 3.333420 281.5575 2.552841 282.0396 1.358810 282.5217 0.4333950 283.0038 0.3319850 283.4860 0.9267730 283.9681 1.558105 284.4502 1.947083 284.9323 2.173965 285.4144 2.465271 285.8965 2.931961 286.3787 3.223679 286.8608 3.013603 287.3429 2.427269 287.8250 1.881332 288.3071 1.377609 288.7892 1.171928 289.2714 1.894585 289.7535 3.747299 290.2356 4.902161 290.7177 3.810295 291.1998 1.347481 291.6819 4.1717999E-02 292.1641 0.5011140 292.6462 1.618706 293.1283 1.865044 293.6104 1.334763 294.0925 0.5179210 294.5746 0.8117140 295.0568 2.218201 295.5389 2.665031 296.0210 1.751205 296.5031 0.7307280 296.9852 0.7993930 297.4673 1.632805 297.9495 2.429703 298.4316 3.001747 298.9137 3.362572 299.3958 3.461685 299.8779 3.242302 300.3600 3.047180 300.8422 3.167122 301.3243 3.455177 301.8064 3.682289 302.2885 3.772079 302.7706 3.772110 303.2527 3.686638 303.7349 3.517731 304.2170 3.420616 304.6991 3.414536 305.1812 3.587173 305.6633 4.103340 306.1454 5.152359 306.6276 6.182991 307.1097 6.659210 307.5918 6.612724 308.0739 6.695618 308.5560 7.284584 309.0381 7.923210 309.5203 8.006172 310.0024 7.454384 310.4845 7.059715 310.9666 7.479584 311.4487 8.556648 311.9308 9.620178 312.4130 10.67091 312.8951 11.48868 313.3772 11.88519 313.8593 11.91217 314.3414 11.75070 314.8235 11.30131 315.3057 10.76737 315.7878 10.71657 316.2699 11.42298 316.7520 12.12065 317.2341 12.07058 317.7162 11.58598 318.1984 11.32146 318.6805 11.49510 319.1626 12.04323 319.6447 13.12588 320.1268 14.95055 320.6089 16.26608 321.0911 15.77793 321.5732 14.48300 322.0553 13.77034 322.5374 14.11687 323.0195 14.78166 323.5016 15.12007 323.9838 15.13545 324.4659 14.77862 324.9480 13.72959 325.4301 12.48891 325.9122 11.66296 326.3943 11.30508 326.8765 11.20296 327.3586 11.13112 327.8407 11.15462 328.3228 11.75436 328.8049 13.54147 329.2870 15.20119 329.7692 15.20294 330.2513 13.70219 330.7334 12.30578 331.2155 11.93108 331.6976 12.19496 332.1797 12.15615 332.6619 11.59822 333.1440 11.10708 333.6261 11.45500 334.1082 12.26984 334.5903 12.62763 335.0724 11.89087 335.5546 10.70288 336.0367 9.865440 336.5188 9.383423 337.0009 9.123535 337.4830 9.091644 337.9651 9.211731 338.4473 9.385994 338.9294 9.794449 339.4115 10.08261 339.8936 9.844353 340.3757 9.149734 340.8578 8.650551 341.3400 8.697968 341.8221 8.882210 342.3042 8.400436 342.7863 6.984802 343.2684 6.250465 343.7505 7.934349 344.2327 10.85518 344.7148 11.92750 345.1969 10.10268 345.6790 7.478203 346.1611 6.557999 346.6432 7.044960 347.1254 7.295853 347.6075 6.840958 348.0896 5.900124 348.5717 4.529602 349.0538 2.761002 349.5359 1.668297 350.0181 2.448044 350.5002 4.517052 350.9823 5.366180 351.4644 3.554794 351.9465 1.708382 352.4286 1.855583 352.9108 3.606522 353.3929 5.230072 353.8750 5.937691 354.3571 5.892395 354.8392 5.581627 355.3214 4.894920 355.8035 4.321480 356.2856 4.186775 356.7677 4.241478 357.2498 3.957733 357.7319 3.128296 358.2141 2.231308 358.6962 1.975471 359.1783 0.7353210 359.6604 2.905861 360.1425 4.127045 360.6246 4.449242 361.1068 1.183113 361.5889 2.542885 362.0710 2.043907 362.5531 1.466637 363.0352 3.473564 363.5173 0.7251590 363.9995 2.702667 364.4816 2.799461 364.9637 3.759224 365.4458 2.850609 365.9279 2.517838 366.4100 4.055000 366.8922 4.560921 367.3743 3.440857 367.8564 4.451759 368.3385 1.642464 368.8206 2.183655 369.3027 4.173508 369.7849 3.146263 370.2670 4.195511 370.7491 4.452965 371.2312 1.114815 371.7133 4.028297 372.1954 4.239182 372.6776 1.670578 373.1597 4.366638 373.6418 2.179138 374.1239 1.733734 374.6060 2.599113 375.0881 2.096397 375.5703 3.748611 376.0524 2.859589 376.5345 4.120941 377.0166 4.772888 377.4987 3.944435 377.9808 2.424500 378.4630 1.328850 378.9451 1.171753 379.4272 1.693825 379.9093 2.356392 380.3914 3.773796 380.8735 4.234169 381.3557 2.877541 381.8378 1.217186 382.3199 0.3460540 382.8020 0.4157640 383.2841 0.9177780 383.7662 1.367935 384.2484 1.813156 384.7305 1.879753 385.2126 0.7802890 385.6947 5.9386998E-02 386.1768 0.5376430 386.6589 1.756676 387.1411 2.762253 387.6232 2.961075 388.1053 2.566093 388.5874 2.364128 389.0695 2.587975 389.5516 2.553703 390.0338 1.858345 390.5159 1.006126 390.9980 0.4378130 391.4801 0.2763600 391.9622 0.3870090 392.4443 0.6582870 392.9265 1.110382 393.4086 1.543297 393.8907 2.186752 394.3728 2.533844 394.8549 2.059395 395.3370 0.9758680 395.8192 8.9500003E-02 396.3013 1.7960001E-02 396.7834 0.4639660 397.2655 1.017357 397.7476 1.832832 398.2297 2.209816 398.7119 1.324593 399.1940 7.5615004E-02 399.6761 1.045746 400.1582 1.299568 400.6403 1.190865 401.1224 1.015205 401.6046 0.7617870 402.0867 0.4576570 402.5688 0.1724400 403.0509 0.2350230 403.5330 1.138664 404.0151 2.569366 404.4973 3.393959 404.9794 2.564919 405.4615 0.9585190 405.9436 0.1294860 406.4257 0.3091280 406.9078 0.8346330 407.3900 1.230156 407.8721 1.549194 408.3542 1.996124 408.8363 2.985779 409.3184 3.725372 409.8005 3.509445 410.2827 2.579773 410.7648 1.689354 411.2469 1.093544 411.7290 0.8597410 412.2111 1.317581 412.6932 2.934845 413.1754 3.978531 413.6575 3.821838 414.1396 3.126396 414.6217 2.429024 415.1038 1.870415 415.5859 1.620338 416.0681 1.943565 416.5502 2.946129 417.0323 3.304741 417.5144 2.519569 417.9965 1.754509 418.4786 1.427002 418.9608 1.454659 419.4429 1.713135 419.9250 2.134178 420.4071 2.614189 420.8892 2.881020 421.3713 2.875862 421.8535 2.686378 422.3356 2.166512 422.8177 1.560020 423.2998 0.9481200 423.7819 0.3940730 424.2640 6.2065002E-02 424.7462 0.1329880 425.2283 0.6211400 425.7104 1.152542 426.1925 1.859558 426.6746 2.436134 427.1567 2.951042 427.6389 3.236626 428.1210 2.945206 428.6031 1.798943 429.0852 0.3813170 429.5673 2.4811000E-02 430.0494 0.8310170 430.5316 1.734352 431.0137 2.714302 431.4958 3.438805 431.9779 3.609909 432.4600 3.249466 432.9421 2.734550 433.4243 2.294624 433.9064 1.925224 434.3885 1.664131 434.8706 1.536018 435.3527 1.448959 435.8348 1.215530 436.3170 0.9951550 436.7991 1.119171 437.2812 1.859383 437.7633 2.702789 438.2454 3.123039 438.7275 3.186409 439.2097 3.391998 439.6918 3.971611 440.1739 4.600090 440.6560 4.738243 441.1381 4.343956 441.6202 4.144241 442.1024 4.749687 442.5845 5.434143 443.0666 5.237869 443.5487 4.041069 444.0308 2.755753 444.5129 1.972900 444.9951 1.691368 445.4772 1.787743 445.9593 2.628029 446.4414 3.354027 446.9235 3.516945 447.4056 3.460251 447.8878 3.818024 448.3699 4.791161 448.8520 5.848557 449.3341 6.157799 449.8162 5.409950 450.2983 4.762032 450.7805 4.005516 451.2626 3.515282 451.7447 3.675331 452.2268 4.285744 452.7089 4.839958 453.1910 4.883003 453.6732 4.559105 454.1553 4.402870 454.6374 4.469368 455.1195 4.634277 455.6016 5.130096 456.0837 5.541161 456.5659 5.411621 457.0480 4.697342 457.5301 3.866631 458.0122 3.411125 458.4943 3.346062 458.9764 3.516434 459.4586 4.038292 459.9407 4.607620 460.4228 5.145706 460.9049 5.600426 461.3870 5.883957 461.8691 5.972214 462.3513 5.877052 462.8334 5.446312 463.3155 4.638168 463.7976 4.237724 464.2797 4.698563 464.7618 5.441154 465.2440 5.801804 465.7261 5.796852 466.2082 5.444710 466.6903 4.388748 467.1724 1.046829 467.6545 3.592514 468.1367 4.993286 468.6188 5.311295 469.1009 1.304993 469.5830 2.892883 470.0651 2.236961 470.5472 1.482903 471.0294 3.846565 471.5115 0.4645610 471.9936 2.779060 472.4757 2.823273 472.9578 3.913864 473.4399 2.757935 473.9221 2.302422 474.4042 4.096901 474.8863 4.638496 475.3684 3.212975 475.8505 4.363907 476.3326 0.9051740 476.8148 1.489586 477.2969 3.821564 477.7790 2.524925 478.2611 3.770790 478.7432 4.065910 479.2253 9.3099999E-04 479.7075 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