#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:35:07 +0300 (Thu, 24 May 2018) $ #$Revision: 913 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000390.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000390 loop_ _publ_author_name 'Geiger, C. A.' 'Armbruster, T.' 'Lager, G. A.' 'Jiang, K.' 'Lottermoser, W.' 'Amthauer, G.' _publ_section_title ; A combined temperature dependent 57Fe Mossbauer and single crystal X-ray diffraction study of synthetic almandine: evidence for the Gol'danskii-Karyagin Effect Sample: T = 293 K (B) ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 121 _journal_page_last 126 _journal_volume 19 _journal_year 1992 _chemical_compound_source R120152 _chemical_formula_sum 'Al2 Fe3 O12 Si3' _chemical_name_mineral Almandine _space_group_IT_number 230 _symmetry_space_group_name_Hall '-I 4bd 2c 3' _symmetry_space_group_name_H-M 'I a -3 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.525 _cell_length_b 11.525 _cell_length_c 11.525 _cell_volume 1530.815 _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 4.319 _cod_original_formula_sum 'Fe3 Al2 Si3 O12' _cod_database_code 9006109 _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 R120152.rod _rod_data_source.block 3500000 _rod_database.code 1000390 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 9006109 COD http://www.crystallography.net/cod/9006109.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 127.3583 0.0000000E+00 127.8404 0.8247830 128.3225 1.601654 128.8047 2.144836 129.2868 2.278366 129.7689 1.747864 130.2510 0.7226410 130.7331 6.7763999E-02 131.2152 0.3921970 131.6974 0.9493870 132.1795 1.106216 132.6616 0.8236850 133.1437 0.5785370 133.6258 0.9964750 134.1079 2.142303 134.5901 2.605057 135.0722 1.971588 135.5543 1.721558 136.0364 1.418121 136.5185 1.394775 137.0006 1.721161 137.4828 2.494598 137.9649 3.893219 138.4470 4.604218 138.9291 4.065567 139.4112 3.042053 139.8933 2.389709 140.3755 2.359604 140.8576 2.519882 141.3397 2.316711 141.8218 1.813644 142.3039 1.270920 142.7860 0.5055540 143.2681 0.3068010 143.7503 0.4362720 144.2324 0.5594020 144.7145 2.006554 145.1966 3.371696 145.6787 4.636414 146.1608 5.650864 146.6430 6.191292 147.1251 6.202896 147.6072 6.279152 148.0893 6.434502 148.5714 6.758682 149.0535 7.400085 149.5357 8.371880 150.0178 9.446281 150.4999 10.26537 150.9820 10.68291 151.4641 11.16670 151.9462 11.62900 152.4284 12.31931 152.9105 13.41541 153.3926 14.99023 153.8747 16.95280 154.3568 18.89099 154.8389 20.68214 155.3211 22.64838 155.8032 24.79708 156.2853 27.01041 156.7674 29.32114 157.2495 31.88660 157.7316 34.70683 158.2138 37.40245 158.6959 39.88113 159.1780 42.70084 159.6601 45.86427 160.1422 49.42671 160.6243 53.21008 161.1065 56.99371 161.5886 61.00900 162.0707 65.91987 162.5528 71.45013 163.0349 78.00349 163.5170 86.09003 163.9991 95.58022 164.4813 105.5638 164.9634 116.5093 165.4455 127.2223 165.9276 135.3591 166.4097 141.3146 166.8918 144.1425 167.3740 142.3693 167.8561 135.5800 168.3382 126.1709 168.8203 113.6108 169.3024 99.75047 169.7845 86.64809 170.2667 74.88671 170.7488 64.52280 171.2309 55.83217 171.7130 49.36232 172.1951 43.72055 172.6772 38.18744 173.1594 32.94415 173.6415 28.20279 174.1236 24.06662 174.6057 20.55032 175.0878 17.85744 175.5699 16.87025 176.0521 15.77140 176.5342 13.88495 177.0163 11.55144 177.4984 9.440674 177.9805 8.067200 178.4626 7.435860 178.9448 6.581398 179.4269 5.128578 179.9090 3.819122 180.3911 2.920891 180.8732 2.366333 181.3553 1.955429 181.8375 1.529457 182.3196 1.091042 182.8017 0.5973660 183.2838 9.7557001E-02 183.7659 0.7127910 184.2480 1.067352 184.7301 1.185577 185.2123 1.009552 185.6944 0.9065320 186.1765 0.8873060 186.6586 0.9315110 187.1407 1.231499 187.6228 1.458145 188.1050 1.273399 188.5871 0.6593250 189.0692 2.6581001E-02 189.5513 0.1517940 190.0334 0.1044620 190.5155 9.8122001E-02 190.9977 0.4591370 191.4798 1.221352 191.9619 1.802940 192.4440 2.141296 192.9261 2.378021 193.4082 2.618248 193.8904 2.862930 194.3725 3.109818 194.8546 3.322403 195.3367 3.545807 195.8188 3.882835 196.3009 4.377342 196.7831 4.895905 197.2652 5.370331 197.7473 5.802299 198.2294 6.169563 198.7115 6.279594 199.1936 6.264297 199.6758 6.755234 200.1579 8.115417 200.6400 9.514832 201.1221 10.46859 201.6042 11.09778 202.0863 11.70791 202.5685 12.41467 203.0506 13.21722 203.5327 14.20602 204.0148 15.74306 204.4969 17.07248 204.9790 17.70665 205.4612 17.87607 205.9433 18.16483 206.4254 19.15464 206.9075 20.88996 207.3896 22.20109 207.8717 22.39606 208.3539 22.80334 208.8360 23.91557 209.3181 25.59888 209.8002 27.44149 210.2823 29.13863 210.7644 30.69794 211.2466 31.92649 211.7287 32.58364 212.2108 33.17307 212.6929 33.91003 213.1750 34.78382 213.6571 35.71562 214.1393 36.68212 214.6214 37.79344 215.1035 37.97047 215.5856 36.72336 216.0677 35.18652 216.5498 33.70669 217.0320 32.42197 217.5141 31.52092 217.9962 31.23290 218.4783 31.66130 218.9604 31.75077 219.4425 31.24232 219.9247 30.59698 220.4068 30.21469 220.8889 30.07420 221.3710 29.71977 221.8531 28.65080 222.3352 26.82242 222.8174 25.57278 223.2995 25.32010 223.7816 25.30410 224.2637 25.02116 224.7458 24.43514 225.2279 23.65305 225.7100 22.61375 226.1922 21.40958 226.6743 20.63180 227.1564 20.60727 227.6385 20.84603 228.1206 20.99934 228.6027 21.05618 229.0849 20.87766 229.5670 20.13992 230.0491 19.08575 230.5312 18.38940 231.0133 18.20383 231.4954 18.40488 231.9776 19.01128 232.4597 20.10211 232.9418 21.04498 233.4239 21.44076 233.9060 21.41649 234.3881 21.07306 234.8703 20.21384 235.3524 19.23180 235.8345 18.68824 236.3166 18.66535 236.7987 18.73661 237.2808 18.66332 237.7630 18.55619 238.2451 18.56287 238.7272 18.77222 239.2093 19.06129 239.6914 19.28301 240.1735 19.50012 240.6557 19.42435 241.1378 18.64005 241.6199 17.62414 242.1020 16.80431 242.5841 16.31594 243.0662 16.17645 243.5484 16.54815 244.0305 17.80226 244.5126 18.50457 244.9947 17.97275 245.4768 16.90299 245.9589 15.83405 246.4410 14.95805 246.9232 14.23676 247.4053 13.57156 247.8874 12.95010 248.3695 12.34672 248.8516 11.75649 249.3337 11.22531 249.8159 10.82813 250.2980 10.57334 250.7801 10.31409 251.2622 9.779137 251.7443 8.813698 252.2264 7.921196 252.7086 7.239059 253.1907 6.575661 253.6728 5.752129 254.1549 4.741913 254.6370 3.699463 255.1191 2.828194 255.6013 2.078842 256.0834 1.650612 256.5655 1.756599 257.0476 1.962517 257.5297 1.978882 258.0118 1.763794 258.4940 1.478325 258.9761 1.346268 259.4582 1.445709 259.9403 1.501846 260.4224 1.517471 260.9045 1.500443 261.3867 1.504234 261.8688 1.505386 262.3509 1.383064 262.8330 0.9725490 263.3151 0.1394810 263.7972 0.4893720 264.2794 0.7738340 264.7615 1.013077 265.2436 1.441719 265.7257 2.018127 266.2078 2.488609 266.6899 2.593582 267.1721 2.275703 267.6542 1.921951 268.1363 1.479500 268.6184 1.056007 269.1005 0.6420670 269.5826 0.2795870 270.0648 9.2804000E-02 270.5469 0.2129060 271.0290 0.6553800 271.5111 0.9272160 271.9932 1.022972 272.4753 0.9965740 272.9575 0.7292020 273.4396 0.3374630 273.9217 0.1290050 274.4038 0.3393170 274.8859 0.9241330 275.3680 1.331146 275.8501 1.706543 276.3322 1.805908 276.8144 1.365753 277.2965 0.5825880 277.7786 0.1413730 278.2607 0.6088330 278.7428 0.8239290 279.2249 0.7686540 279.7071 1.5503000E-02 280.1892 0.4834440 280.6713 0.1689910 281.1534 0.6130450 281.6355 1.336113 282.1176 1.787666 282.5998 2.011856 283.0819 2.080910 283.5640 1.918335 284.0461 1.775063 284.5282 1.620415 285.0103 1.536301 285.4925 1.665771 285.9746 2.067398 286.4567 2.628670 286.9388 3.191254 287.4209 3.781044 287.9030 4.282143 288.3852 4.574585 288.8673 4.806168 289.3494 5.181221 289.8315 5.751137 290.3136 6.355141 290.7957 6.807030 291.2779 7.091118 291.7600 7.308861 292.2421 7.402435 292.7242 7.471107 293.2063 7.587227 293.6884 7.762718 294.1706 8.040703 294.6527 8.526337 295.1348 9.214020 295.6169 9.663315 296.0990 9.541107 296.5811 9.405617 297.0633 9.834328 297.5454 10.78540 298.0275 11.56084 298.5096 11.53852 298.9917 10.90220 299.4738 10.86771 299.9560 11.99543 300.4381 13.20090 300.9202 13.73738 301.4023 13.75506 301.8844 14.00900 302.3665 14.99744 302.8487 16.41919 303.3308 17.33992 303.8129 17.43144 304.2950 17.61156 304.7771 18.26017 305.2592 19.30684 305.7414 20.67287 306.2235 22.47026 306.7056 24.30811 307.1877 25.20023 307.6698 24.77192 308.1519 24.99605 308.6341 26.86216 309.1162 29.71822 309.5983 32.49761 310.0804 34.94176 310.5625 37.17818 311.0446 39.31242 311.5268 41.35382 312.0089 43.34949 312.4910 45.17016 312.9731 47.00771 313.4552 49.14305 313.9373 51.61921 314.4195 54.22810 314.9016 56.90784 315.3837 59.62077 315.8658 61.90100 316.3479 63.21175 316.8300 64.42873 317.3121 66.18354 317.7943 68.51109 318.2764 71.32578 318.7585 74.68777 319.2406 78.51016 319.7227 82.29041 320.2048 85.75622 320.6870 89.46333 321.1691 93.82764 321.6512 98.68481 322.1333 103.6169 322.6154 108.3857 323.0975 113.1111 323.5797 118.0150 324.0618 123.2238 324.5439 128.3702 325.0260 133.5589 325.5081 138.5982 325.9902 143.1254 326.4724 146.9876 326.9545 150.4558 327.4366 153.9715 327.9187 157.6095 328.4008 160.8518 328.8829 163.5515 329.3651 165.8040 329.8472 167.5444 330.3293 168.7646 330.8114 170.0036 331.2935 171.7330 331.7756 173.9931 332.2578 176.7491 332.7399 180.0426 333.2220 183.7566 333.7041 187.6240 334.1862 191.7297 334.6683 196.7589 335.1505 203.2077 335.6326 211.0135 336.1147 219.2061 336.5968 226.6841 337.0789 235.6951 337.5610 247.5285 338.0432 261.6449 338.5253 276.6633 339.0074 291.9041 339.4895 308.5894 339.9716 324.9048 340.4537 344.0679 340.9359 363.5199 341.4180 383.4298 341.9001 403.3174 342.3822 422.9479 342.8643 442.1892 343.3464 459.9124 343.8286 474.7044 344.3107 486.5419 344.7928 493.9682 345.2749 496.6154 345.7570 495.0181 346.2391 489.5693 346.7213 480.3376 347.2034 466.7899 347.6855 448.1523 348.1676 424.0587 348.6497 399.8928 349.1318 375.2550 349.6140 350.9651 350.0961 327.0784 350.5782 304.0039 351.0603 282.2817 351.5424 262.2704 352.0245 244.0747 352.5067 228.0710 352.9888 214.9297 353.4709 203.1662 353.9530 192.6868 354.4351 183.4875 354.9172 175.5576 355.3994 168.9072 355.8815 163.4757 356.3636 159.1330 356.8457 156.2459 357.3278 153.7675 357.8099 151.6055 358.2920 149.9037 358.7741 148.6276 359.2563 147.8328 359.7384 147.7732 360.2205 148.7304 360.7026 150.7710 361.1847 153.2852 361.6668 156.5417 362.1490 159.9638 362.6311 163.2101 363.1132 166.5285 363.5953 170.3719 364.0774 175.0481 364.5595 180.3730 365.0417 185.5722 365.5238 190.2805 366.0059 195.3261 366.4880 201.1321 366.9701 207.1154 367.4522 212.7713 367.9344 217.9104 368.4165 222.6445 368.8986 227.3897 369.3807 232.8763 369.8628 236.2142 370.3449 236.3899 370.8271 235.3388 371.3092 233.9507 371.7913 232.3221 372.2734 230.0529 372.7555 226.8236 373.2376 222.6479 373.7198 217.5123 374.2019 210.9924 374.6840 203.9364 375.1661 196.7298 375.6482 189.1794 376.1303 180.9753 376.6125 171.8226 377.0946 162.1403 377.5767 152.7458 378.0588 143.5653 378.5409 134.9010 379.0230 126.9300 379.5052 119.4092 379.9873 112.2138 380.4694 105.3219 380.9515 98.71727 381.4336 92.43713 381.9157 86.46987 382.3979 80.72622 382.8800 75.06784 383.3621 69.83348 383.8442 65.14127 384.3263 60.98224 384.8084 57.19389 385.2906 53.94560 385.7727 51.03591 386.2548 47.78379 386.7369 44.04181 387.2190 40.63899 387.7011 38.27478 388.1833 36.44764 388.6654 34.46405 389.1475 32.09453 389.6296 29.72285 390.1117 27.75971 390.5938 26.14531 391.0760 24.43761 391.5581 22.36440 392.0402 20.28181 392.5223 18.73014 393.0044 17.74252 393.4865 16.76646 393.9687 15.54070 394.4508 14.20810 394.9329 12.99189 395.4150 11.91227 395.8971 10.99702 396.3792 10.36130 396.8614 9.959476 397.3435 9.284348 397.8256 7.836407 398.3077 6.516132 398.7898 6.029995 399.2719 6.203636 399.7540 6.388180 400.2361 6.276821 400.7183 5.943893 401.2004 5.598549 401.6825 5.277157 402.1646 4.883488 402.6467 4.270176 403.1288 3.634933 403.6110 3.260174 404.0931 3.197208 404.5752 3.195324 405.0573 2.947323 405.5394 2.377518 406.0215 1.954330 406.5037 1.733368 406.9858 1.587234 407.4679 1.473629 407.9500 1.382122 408.4321 1.315544 408.9142 1.279514 409.3964 1.253422 409.8785 1.134209 410.3606 0.6943210 410.8427 0.4653090 411.3248 0.7785610 411.8069 1.161255 412.2891 1.089031 412.7712 0.4593890 413.2533 0.3327030 413.7354 0.7365530 414.2175 0.6249500 414.6996 0.6463620 415.1818 1.038258 415.6639 1.342754 416.1460 1.339058 416.6281 1.099636 417.1102 0.8124620 417.5923 0.5765880 418.0745 0.3996580 418.5566 0.2981570 419.0387 0.2426220 419.5208 0.3340910 420.0029 0.6893620 420.4850 1.147579 420.9672 1.620235 421.4493 2.092712 421.9314 2.406193 422.4135 2.342461 422.8956 1.917931 423.3777 1.463512 423.8599 0.9502410 424.3420 0.5286450 424.8241 0.3236310 425.3062 0.2968900 425.7883 0.3152660 426.2704 0.4158590 426.7526 0.4877320 427.2347 0.2553980 427.7168 0.3128590 428.1989 0.6336020 428.6810 0.2096790 429.1631 0.5704380 429.6453 0.8115080 430.1274 0.2763370 430.6095 0.2639050 431.0916 0.3913960 431.5737 0.2602460 432.0558 0.1696620 432.5380 0.1937940 433.0201 0.2724690 433.5022 0.3664250 433.9843 0.4881970 434.4664 0.4588510 434.9485 5.6026001E-02 435.4307 0.3165050 435.9128 0.3348200 436.3949 7.4524000E-02 436.8770 0.1701620 437.3591 0.2294080 437.8412 0.1431660 438.3234 6.2766999E-02 438.8055 3.2806002E-02 439.2876 4.9725000E-02 439.7697 0.2336850 440.2518 0.4486690 440.7339 0.7078630 441.2160 0.9718320 441.6982 1.034069 442.1803 0.5650060 442.6624 0.5971950 443.1445 1.113400 443.6266 0.3677100 444.1087 0.3958020 444.5909 0.9288520 445.0730 1.196362 445.5551 1.150780 446.0372 0.7351530 446.5193 0.1450040 447.0014 0.1743740 447.4836 0.1369780 447.9657 8.4393002E-02 448.4478 5.9389998E-03 448.9299 2.9308001E-02 449.4120 0.1307410 449.8941 0.4570470 450.3763 0.7739300 450.8584 0.8871650 451.3405 0.8677290 451.8226 1.056873 452.3047 1.563622 452.7868 2.018730 453.2690 2.163986 453.7511 2.128429 454.2332 2.062550 454.7153 1.953083 455.1974 1.906948 455.6795 2.024197 456.1617 2.283787 456.6438 2.609421 457.1259 3.003277 457.6080 3.406780 458.0901 3.734291 458.5722 3.987007 459.0544 4.251331 459.5365 4.557583 460.0186 4.870197 460.5007 5.121929 460.9828 5.335037 461.4649 5.637165 461.9471 6.121437 462.4292 6.742336 462.9113 7.322582 463.3934 8.086349 463.8755 8.523239 464.3576 8.349014 464.8398 7.945709 465.3219 7.651672 465.8040 7.555351 466.2861 7.630962 466.7682 7.871075 467.2503 8.301712 467.7325 8.659081 468.2146 9.054169 468.6967 9.250740 469.1788 8.838669 469.6609 8.279373 470.1430 8.294281 470.6252 9.213898 471.1073 10.59002 471.5894 11.68229 472.0715 12.48609 472.5536 13.16735 473.0357 13.62347 473.5179 14.02467 474.0000 14.44480 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