#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:42:38 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1248 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100059.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_2100059 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 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 R110188.rod _rod_data_source.block 3500000 _rod_database.code 2100059 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 148.9754 0.0000000E+00 149.4575 0.4415280 149.9396 0.6314700 150.4218 7.395874 150.9039 20.86853 151.3860 37.39001 151.8681 55.54028 152.3502 75.26038 152.8323 97.53674 153.3145 124.7345 153.7966 151.8135 154.2787 178.2855 154.7608 203.8247 155.2429 228.4048 155.7250 252.2081 156.2072 275.1907 156.6893 295.8181 157.1714 316.3218 157.6535 333.1259 158.1356 344.1322 158.6177 349.7312 159.0999 352.2822 159.5820 353.8944 160.0641 354.4673 160.5462 352.3528 161.0283 346.4386 161.5104 338.7643 161.9926 330.6829 162.4747 322.4025 162.9568 313.5800 163.4389 303.2971 163.9210 291.6692 164.4031 281.9760 164.8853 275.3638 165.3674 270.8473 165.8495 267.6334 166.3316 266.4419 166.8137 265.3373 167.2958 261.1151 167.7780 254.7654 168.2601 248.6244 168.7422 243.7841 169.2243 239.8438 169.7064 235.8793 170.1885 232.2620 170.6707 227.9187 171.1528 222.4108 171.6349 215.7576 172.1170 208.0289 172.5991 199.1124 173.0812 188.9718 173.5634 178.4261 174.0455 167.2080 174.5276 155.6898 175.0097 143.6967 175.4918 131.4120 175.9739 119.5150 176.4561 109.0878 176.9382 100.7688 177.4203 91.41101 177.9024 79.56335 178.3845 67.91541 178.8666 58.04761 179.3488 50.13635 179.8309 43.16260 180.3130 35.85693 180.7951 27.66394 181.2772 20.54065 181.7593 15.13843 182.2415 10.25574 182.7236 4.817871 183.2057 1.141724 183.6878 5.868774 184.1699 7.710693 184.6520 6.928711 185.1342 4.103882 185.6163 0.5693360 186.0984 5.768188 186.5805 10.48975 187.0626 15.49634 187.5447 20.99524 188.0269 26.58325 188.5090 31.28125 188.9911 36.21863 189.4732 42.36877 189.9553 49.31982 190.4374 56.45374 190.9196 63.95129 191.4017 71.61353 191.8838 78.95142 192.3659 85.76379 192.8480 93.58508 193.3301 103.2944 193.8123 114.6125 194.2944 126.5826 194.7765 138.9023 195.2586 151.9427 195.7407 166.1011 196.2228 181.3549 196.7050 196.7482 197.1871 211.3605 197.6692 225.2526 198.1513 239.8983 198.6334 256.2466 199.1155 272.9316 199.5977 289.4714 200.0798 305.7604 200.5619 320.9559 201.0440 334.3187 201.5261 345.8484 202.0082 356.0212 202.4904 365.7012 202.9725 373.3951 203.4546 378.2865 203.9367 380.2590 204.4188 379.6630 204.9009 377.0132 205.3831 372.6310 205.8652 364.9513 206.3473 353.5450 206.8294 339.3505 207.3115 322.6342 207.7936 303.8079 208.2758 283.7156 208.7579 263.6387 209.2400 243.5342 209.7221 223.5594 210.2042 202.9882 210.6863 183.0696 211.1685 164.3887 211.6506 147.1354 212.1327 131.3386 212.6148 116.9989 213.0969 105.0724 213.5790 93.01123 214.0612 80.13196 214.5433 67.57434 215.0254 55.97595 215.5075 45.61011 215.9896 36.31836 216.4717 28.03699 216.9539 21.04370 217.4360 14.52173 217.9181 7.783936 218.4002 1.823853 218.8823 2.028198 219.3644 3.419800 219.8466 3.958252 220.3287 5.911621 220.8108 9.654419 221.2929 12.69727 221.7750 14.93616 222.2571 16.21265 222.7393 15.94458 223.2214 13.81494 223.7035 11.31433 224.1856 10.52698 224.6677 11.30469 225.1498 11.76782 225.6320 11.96289 226.1141 11.42163 226.5962 9.112061 227.0783 4.494019 227.5604 0.8371580 228.0425 5.481201 228.5247 9.578125 229.0068 13.51257 229.4889 16.79175 229.9710 20.07019 230.4531 24.88318 230.9352 31.63879 231.4174 39.39636 231.8995 47.38757 232.3816 55.61060 232.8637 64.28784 233.3458 73.42847 233.8279 83.15173 234.3101 94.04443 234.7922 106.5670 235.2743 119.4692 235.7564 131.7632 236.2385 143.6946 236.7206 156.0011 237.2028 168.9081 237.6849 182.5587 238.1670 197.7069 238.6491 215.1886 239.1312 232.7521 239.6133 249.6122 240.0955 266.0287 240.5776 282.4702 241.0597 298.7866 241.5418 315.2117 242.0239 333.0768 242.5060 353.4508 242.9882 374.2987 243.4703 395.0802 243.9524 415.9379 244.4345 437.2958 244.9166 459.4757 245.3987 482.2296 245.8809 503.4797 246.3630 521.4166 246.8451 540.1658 247.3272 561.9487 247.8093 584.6401 248.2914 605.4037 248.7736 622.7111 249.2557 637.0925 249.7378 650.5272 250.2199 663.2134 250.7020 674.5625 251.1841 684.2361 251.6663 692.6193 252.1484 700.0742 252.6305 706.8193 253.1126 712.7587 253.5947 717.7476 254.0768 722.5728 254.5590 725.1472 255.0411 724.7311 255.5232 722.3029 256.0053 718.8403 256.4874 714.7690 256.9695 709.9889 257.4517 704.2716 257.9338 698.0220 258.4159 690.0624 258.8980 679.6963 259.3801 667.8943 259.8622 655.6738 260.3444 643.3796 260.8265 630.4685 261.3086 615.9131 261.7907 598.2800 262.2728 580.9193 262.7549 564.0846 263.2371 547.3431 263.7192 530.6941 264.2013 514.0375 264.6834 496.5964 265.1655 476.8988 265.6476 453.0590 266.1298 431.8545 266.6119 414.9410 267.0940 399.7808 267.5761 384.2871 268.0582 367.9563 268.5403 351.4178 269.0225 335.4781 269.5046 320.4436 269.9867 304.5044 270.4688 285.2114 270.9509 266.5588 271.4330 252.9143 271.9152 244.5812 272.3973 237.0090 272.8794 225.7650 273.3615 210.4742 273.8436 196.8015 274.3257 185.0212 274.8079 174.6514 275.2900 165.8936 275.7721 158.5133 276.2542 151.0216 276.7363 142.2211 277.2184 132.4515 277.7006 123.2346 278.1827 114.4557 278.6648 106.1078 279.1469 98.66211 279.6290 92.04578 280.1111 85.23706 280.5933 77.34155 281.0754 69.16052 281.5575 62.81775 282.0396 59.50085 282.5217 56.24048 283.0038 51.16553 283.4860 44.57861 283.9681 37.93799 284.4502 31.87781 284.9323 26.52673 285.4144 21.79553 285.8965 17.62122 286.3787 13.80481 286.8608 10.12842 287.3429 6.657959 287.8250 3.675293 288.3071 1.258423 288.7892 0.5115970 289.2714 1.468872 289.7535 1.564453 290.2356 1.793945 290.7177 2.654419 291.1998 4.002197 291.6819 5.591919 292.1641 7.618774 292.6462 9.373779 293.1283 9.766846 293.6104 8.984375 294.0925 8.558105 294.5746 9.630859 295.0568 11.37866 295.5389 12.03418 296.0210 11.12744 296.5031 9.910156 296.9852 9.740234 297.4673 10.17920 297.9495 9.916382 298.4316 7.987427 298.9137 5.326050 299.3958 3.285522 299.8779 1.947388 300.3600 0.9951170 300.8422 0.9437260 301.3243 1.037598 301.8064 0.1708980 302.2885 3.672485 302.7706 7.974365 303.2527 11.25598 303.7349 13.44031 304.2170 15.96143 304.6991 19.93164 305.1812 24.42480 305.6633 28.05920 306.1454 30.32556 306.6276 32.55615 307.1097 36.01440 307.5918 40.62891 308.0739 45.28491 308.5560 49.58752 309.0381 53.75671 309.5203 57.88586 310.0024 61.94958 310.4845 66.46033 310.9666 71.94104 311.4487 78.21960 311.9308 84.41333 312.4130 90.21265 312.8951 96.03088 313.3772 102.2906 313.8593 108.9249 314.3414 115.3137 314.8235 120.9362 315.3057 126.1003 315.7878 131.8473 316.2699 138.6001 316.7520 145.0380 317.2341 149.5238 317.7162 152.9238 318.1984 157.2250 318.6805 164.0415 319.1626 171.7395 319.6447 177.5858 320.1268 181.2687 320.6089 184.6892 321.0911 189.1295 321.5732 193.9395 322.0553 198.1394 322.5374 201.3193 323.0195 204.2322 323.5016 207.7432 323.9838 211.8815 324.4659 215.6708 324.9480 218.3854 325.4301 220.7958 325.9122 223.9417 326.3943 228.0790 326.8765 232.0292 327.3586 234.8810 327.8407 236.7909 328.3228 238.5596 328.8049 240.4275 329.2870 242.0945 329.7692 242.9478 330.2513 243.0894 330.7334 243.8741 331.2155 246.5049 331.6976 250.1948 332.1797 253.3217 332.6619 255.9404 333.1440 257.3575 333.6261 255.6598 334.1082 252.1987 334.5903 250.2921 335.0724 251.4739 335.5546 254.4789 336.0367 258.3881 336.5188 263.3832 337.0009 267.0377 337.4830 266.8202 337.9651 264.6472 338.4473 264.2186 338.9294 266.7710 339.4115 269.8099 339.8936 271.5565 340.3757 272.0920 340.8578 271.7684 341.3400 270.0522 341.8221 268.2393 342.3042 268.5452 342.7863 271.4216 343.2684 273.7635 343.7505 273.2228 344.2327 270.9860 344.7148 270.0355 345.1969 271.1870 345.6790 273.1591 346.1611 274.9938 346.6432 276.6757 347.1254 277.3040 347.6075 275.9669 348.0896 273.8337 348.5717 272.1122 349.0538 270.8649 349.5359 270.3112 350.0181 271.1770 350.5002 272.9364 350.9823 273.2681 351.4644 271.0210 351.9465 268.2880 352.4286 265.9307 352.9108 264.0272 353.3929 263.4736 353.8750 265.4785 354.3571 268.4602 354.8392 268.1012 355.3214 262.5160 355.8035 258.2441 356.2856 259.6055 356.7677 263.6392 357.2498 264.4497 357.7319 259.9933 358.2141 253.8158 358.6962 250.7119 359.1783 251.0925 359.6604 251.8558 360.1425 253.9218 360.6246 255.4908 361.1068 254.4531 361.5889 250.7748 362.0710 246.6460 362.5531 243.9248 363.0352 242.5802 363.5173 240.5234 363.9995 237.4994 364.4816 234.0870 364.9637 230.3029 365.4458 226.3385 365.9279 222.5935 366.4100 219.2596 366.8922 216.3209 367.3743 213.8107 367.8564 211.9736 368.3385 210.1682 368.8206 208.4012 369.3027 206.5758 369.7849 204.9631 370.2670 203.5671 370.7491 201.3219 371.2312 196.5444 371.7133 187.9689 372.1954 180.7383 372.6776 175.3958 373.1597 170.8512 373.6418 166.6317 374.1239 162.6055 374.6060 158.6053 375.0881 154.3805 375.5703 149.9830 376.0524 146.5028 376.5345 145.3690 377.0166 143.4927 377.4987 139.9688 377.9808 135.3134 378.4630 130.1326 378.9451 124.7013 379.4272 119.2797 379.9093 114.4867 380.3914 110.4905 380.8735 106.8800 381.3557 104.0172 381.8378 101.2231 382.3199 97.95911 382.8020 94.15186 383.2841 90.11035 383.7662 86.07898 384.2484 81.93140 384.7305 78.54285 385.2126 77.12329 385.6947 75.27979 386.1768 71.84229 386.6589 67.41187 387.1411 63.18054 387.6232 59.78625 388.1053 57.18616 388.5874 55.44519 389.0695 55.49841 389.5516 54.60876 390.0338 51.58435 390.5159 47.77808 390.9980 44.13110 391.4801 40.92139 391.9622 38.61975 392.4443 38.26331 392.9265 40.16418 393.4086 41.05530 393.8907 39.97253 394.3728 38.26184 394.8549 36.30530 395.3370 34.32300 395.8192 32.95569 396.3013 33.40833 396.7834 34.77014 397.2655 33.60071 397.7476 28.72754 398.2297 24.38916 398.7119 23.62598 399.1940 24.47070 399.6761 24.36243 400.1582 22.23718 400.6403 19.92297 401.1224 19.82080 401.6046 21.72620 402.0867 22.17310 402.5688 19.09912 403.0509 15.27576 403.5330 14.32166 404.0151 16.29224 404.4973 17.83813 404.9794 16.97290 405.4615 14.87976 405.9436 13.62634 406.4257 13.52344 406.9078 13.81750 407.3900 14.24585 407.8721 14.62476 408.3542 14.09875 408.8363 11.73572 409.3184 9.250732 409.8005 7.875000 410.2827 7.348999 410.7648 6.814453 411.2469 5.911743 411.7290 4.753784 412.2111 3.576904 412.6932 2.389526 413.1754 1.175903 413.6575 0.3360600 414.1396 1.732788 414.6217 2.630737 415.1038 2.951416 415.5859 2.771606 416.0681 2.075562 416.5502 0.7860110 417.0323 9.1187000E-02 417.5144 0.2318120 417.9965 0.3718260 418.4786 0.8907470 418.9608 1.623535 419.4429 2.115967 419.9250 2.108398 420.4071 1.945313 420.8892 2.633179 421.3713 5.408081 421.8535 7.156006 422.3356 7.002930 422.8177 6.418213 423.2998 6.671143 423.7819 7.829102 424.2640 8.940063 424.7462 8.822754 425.2283 7.296265 425.7104 7.086426 426.1925 9.813721 426.6746 12.14722 427.1567 12.66028 427.6389 12.26599 428.1210 12.46289 428.6031 14.00488 429.0852 16.32300 429.5673 18.24182 430.0494 19.56714 430.5316 21.19800 431.0137 24.00977 431.4958 26.74548 431.9779 28.27588 432.4600 28.65796 432.9421 29.35059 433.4243 32.07434 433.9064 36.16333 434.3885 38.42310 434.8706 37.87341 435.3527 37.43604 435.8348 39.20081 436.3170 42.29749 436.7991 45.43335 437.2812 48.54871 437.7633 51.23987 438.2454 52.79419 438.7275 53.40186 439.2097 54.39648 439.6918 56.15308 440.1739 58.62341 440.6560 62.12256 441.1381 66.80920 441.6202 70.62622 442.1024 72.65344 442.5845 73.71045 443.0666 74.55579 443.5487 75.30371 444.0308 76.07129 444.5129 76.89136 444.9951 77.81396 445.4772 79.17688 445.9593 81.19702 446.4414 83.34308 446.9235 85.66406 447.4056 87.95184 447.8878 89.83112 448.3699 91.18286 448.8520 92.34387 449.3341 93.86694 449.8162 96.10504 450.2983 97.66602 450.7805 97.85974 451.2626 98.12219 451.7447 99.49396 452.2268 101.5911 452.7089 103.2305 453.1910 103.5690 453.6732 102.9594 454.1553 102.9398 454.6374 104.0679 455.1195 104.8219 455.6016 104.2850 456.0837 103.7633 456.5659 104.6302 457.0480 107.0112 457.5301 109.6077 458.0122 111.1022 458.4943 111.5044 458.9764 111.5577 459.4586 110.6946 459.9407 110.4058 460.4228 111.9609 460.9049 114.4860 461.3870 116.3730 461.8691 116.8388 462.3513 116.8544 462.8334 117.8628 463.3155 119.8335 463.7976 121.0053 464.2797 120.4039 464.7618 119.1483 465.2440 118.5368 465.7261 118.5195 466.2082 119.0363 466.6903 120.7559 467.1724 122.7413 467.6545 123.4075 468.1367 122.7505 468.6188 122.6298 469.1009 124.3961 469.5830 127.6261 470.0651 130.2707 470.5472 132.6437 471.0294 134.4720 471.5115 135.2986 471.9936 135.5707 472.4757 135.6719 472.9578 135.7462 473.4399 136.0727 473.9221 137.0248 474.4042 138.6988 474.8863 140.5767 475.3684 143.2114 475.8505 145.2800 476.3326 146.1708 476.8148 146.2028 477.2969 145.8045 477.7790 145.1880 478.2611 144.5284 478.7432 144.3685 479.2253 145.1069 479.7075 145.4746 480.1896 145.3739 480.6717 144.7630 481.1538 143.1578 481.6359 140.9104 482.1180 139.2675 482.6002 139.6400 483.0823 141.0392 483.5644 140.5129 484.0465 137.7729 484.5286 134.2866 485.0107 129.7276 485.4929 125.2838 485.9750 122.5515 486.4571 122.0421 486.9392 121.6882 487.4213 120.3887 487.9034 118.3066 488.3856 115.7408 488.8677 112.6569 489.3498 109.4235 489.8319 106.3259 490.3140 103.3533 490.7961 100.5193 491.2783 98.01477 491.7604 95.37201 492.2425 92.00684 492.7246 88.39746 493.2067 85.56268 493.6888 83.88367 494.1710 82.46594 494.6531 79.94397 495.1352 75.74896 495.6173 72.22168 496.0994 69.86334 496.5815 67.58612 497.0637 64.69446 497.5458 61.51019 498.0279 58.87091 498.5100 57.29022 498.9921 56.28131 499.4742 54.46545 499.9564 51.48438 500.4385 48.63312 500.9206 45.47906 501.4027 42.95355 501.8848 42.13129 502.3669 42.72205 502.8491 43.18372 503.3312 42.37903 503.8133 40.69739 504.2954 39.13550 504.7775 37.70123 505.2596 36.43298 505.7418 35.39008 506.2239 34.55060 506.7060 33.93561 507.1881 33.67444 507.6702 33.14307 508.1523 31.98639 508.6345 30.37079 509.1166 28.51093 509.5987 26.42657 510.0808 24.26721 510.5629 22.04163 511.0450 19.82544 511.5272 18.19537 512.0093 17.44440 512.4914 16.81549 512.9735 16.24585 513.4556 15.59473 513.9377 14.58472 514.4199 13.19373 514.9020 11.69476 515.3841 10.47516 515.8662 9.572327 516.3483 8.735046 516.8304 8.056641 517.3126 7.358398 517.7947 6.695740 518.2768 5.960510 518.7589 4.999146 519.2410 3.747437 519.7231 2.299805 520.2053 0.6015010 520.6874 1.397095 521.1695 2.816498 521.6516 3.426605 522.1337 3.546692 522.6158 3.087616 523.0980 2.338928 523.5801 2.163513 524.0622 3.173340 524.5443 4.570557 525.0264 5.738892 525.5085 6.637482 525.9907 6.632080 526.4728 5.136780 526.9549 3.490326 527.4370 3.923920 527.9191 6.861542 528.4012 9.137421 528.8834 10.32245 529.3655 10.85574 529.8476 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