#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:59:19 +0300 (Thu, 24 May 2018) $ #$Revision: 844 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000331.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_1000331 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 R120145 _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 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 R120145.rod _rod_data_source.block 3500000 _rod_database.code 1000331 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 160.7149 0.0000000E+00 161.1970 0.1022470 161.6791 0.2358680 162.1613 0.3758510 162.6434 0.5354210 163.1255 0.3028760 163.6076 0.1449450 164.0897 2.3740999E-02 164.5718 9.1319002E-02 165.0540 0.1775220 165.5361 0.1520970 166.0182 2.0147000E-02 166.5003 8.6090997E-02 166.9824 6.7630000E-02 167.4645 1.0714000E-02 167.9467 6.6869996E-02 168.4288 4.2932000E-02 168.9109 5.4629999E-03 169.3930 2.7170000E-03 169.8751 2.0529000E-02 170.3572 6.6427000E-02 170.8394 0.1226950 171.3215 0.1998210 171.8036 0.3125670 172.2857 0.4352520 172.7678 0.6146760 173.2499 0.9466270 173.7321 1.465829 174.2142 1.940001 174.6963 2.166358 175.1784 2.205375 175.6605 2.200307 176.1426 2.170485 176.6248 2.156403 177.1069 2.237185 177.5890 2.442515 178.0711 2.647920 178.5532 2.723688 179.0353 2.688356 179.5175 2.602710 179.9996 2.413915 180.4817 2.210452 180.9638 2.183196 181.4459 2.387973 181.9280 2.683535 182.4102 2.897904 182.8923 3.036393 183.3744 3.167360 183.8565 3.295636 184.3386 3.445040 184.8207 3.690162 185.3029 4.068493 185.7850 4.500671 186.2671 4.877805 186.7492 5.198711 187.2313 5.480266 187.7134 5.693173 188.1956 5.864243 188.6777 6.122282 189.1598 6.524778 189.6419 6.984243 190.1240 7.283531 190.6061 7.419167 191.0883 7.580362 191.5704 7.935753 192.0525 8.469997 192.5346 9.006081 193.0167 9.536189 193.4988 10.01609 193.9810 10.24098 194.4631 10.16975 194.9452 10.08490 195.4273 10.09225 195.9094 10.18926 196.3915 10.41992 196.8737 10.85584 197.3558 11.40272 197.8379 11.71290 198.3200 11.75640 198.8021 11.71272 199.2842 11.69803 199.7664 11.70566 200.2485 11.85106 200.7306 12.23839 201.2127 12.78736 201.6948 12.99724 202.1769 12.78397 202.6591 12.50808 203.1412 12.53963 203.6233 12.92063 204.1054 13.26893 204.5875 13.48471 205.0696 13.58739 205.5518 13.75410 206.0339 13.99962 206.5160 14.27314 206.9981 14.52063 207.4802 14.73054 207.9623 14.95496 208.4445 15.20995 208.9266 15.49498 209.4087 15.78357 209.8908 16.10901 210.3729 16.38439 210.8550 16.46780 211.3372 16.26677 211.8193 16.20161 212.3014 16.43675 212.7835 16.95374 213.2656 17.31348 213.7477 17.49531 214.2299 17.55340 214.7120 17.53276 215.1941 17.36843 215.6762 17.26326 216.1583 17.34021 216.6404 17.57440 217.1226 17.63609 217.6047 17.51628 218.0868 17.25678 218.5689 16.87455 219.0510 16.30454 219.5331 15.80749 220.0153 15.44674 220.4974 15.22922 220.9795 15.05836 221.4616 14.95163 221.9437 14.82879 222.4258 14.62844 222.9080 14.34780 223.3901 14.01512 223.8722 13.65084 224.3543 13.24849 224.8364 12.79100 225.3185 12.20147 225.8007 11.60886 226.2828 11.20047 226.7649 11.08482 227.2470 10.95728 227.7291 10.74401 228.2112 10.43990 228.6934 10.07665 229.1755 9.596460 229.6576 9.106802 230.1397 8.763462 230.6218 8.637331 231.1039 8.523483 231.5861 8.391607 232.0682 8.255037 232.5503 7.993982 233.0324 7.534527 233.5145 7.015959 233.9966 6.607714 234.4788 6.345572 234.9609 6.135546 235.4430 5.960667 235.9251 5.824644 236.4072 5.702770 236.8893 5.623417 237.3715 5.534658 237.8536 5.360939 238.3357 5.026033 238.8178 4.737196 239.2999 4.561432 239.7820 4.520121 240.2642 4.430075 240.7463 4.253906 241.2284 4.059528 241.7105 3.934065 242.1926 3.916489 242.6747 3.897078 243.1569 3.859261 243.6390 3.807634 244.1211 3.690899 244.6032 3.474127 245.0853 3.223072 245.5674 3.008402 246.0496 2.818480 246.5317 2.689182 247.0138 2.652895 247.4959 2.724770 247.9780 2.715225 248.4601 2.597708 248.9423 2.427097 249.4244 2.256392 249.9065 2.067135 250.3886 1.914738 250.8707 1.810337 251.3528 1.754684 251.8350 1.746597 252.3171 1.816801 252.7992 1.900646 253.2813 1.939341 253.7634 1.946213 254.2455 1.874689 254.7277 1.691542 255.2098 1.393221 255.6919 1.128382 256.1740 0.8603900 256.6561 0.6700460 257.1382 0.6693150 257.6204 0.9786190 258.1025 1.181339 258.5846 1.166677 259.0667 0.9475480 259.5488 0.7843130 260.0309 0.6619280 260.5131 0.6206050 260.9952 0.7574040 261.4773 1.236677 261.9594 1.413668 262.4415 1.038887 262.9236 0.1977560 263.4058 0.1468260 263.8879 0.2217450 264.3700 0.7140240 264.8521 0.8229450 265.3342 0.3790950 265.8163 0.1404990 266.2985 0.3190040 266.7806 0.8034110 267.2627 0.9040550 267.7448 0.4520110 268.2269 3.1736001E-02 268.7090 9.5316000E-02 269.1912 0.4183850 269.6733 0.6561870 270.1554 0.4322050 270.6375 0.1236190 271.1196 0.4926830 271.6017 0.6523170 272.0839 0.6893060 272.5660 0.6335450 273.0481 0.4673310 273.5302 0.3241120 274.0123 0.2185860 274.4944 0.1412110 274.9766 4.3922000E-02 275.4587 9.5937997E-02 275.9408 0.1693440 276.4229 7.5680003E-02 276.9050 0.2025950 277.3871 0.4400160 277.8693 0.6481170 278.3514 0.7764510 278.8335 0.6430930 279.3156 0.1903930 279.7977 0.1921230 280.2798 0.2513850 280.7620 1.5001000E-02 281.2441 0.2524030 281.7262 0.4609830 282.2083 0.6049540 282.6904 0.5892510 283.1725 0.4034210 283.6547 0.2107320 284.1368 0.1007560 284.6189 6.5696999E-02 285.1010 1.0473000E-02 285.5831 0.1421300 286.0652 0.2815480 286.5474 0.3500940 287.0295 0.3492110 287.5116 0.3499390 287.9937 0.3783840 288.4758 0.4340670 288.9579 0.5292530 289.4401 0.6779990 289.9222 0.8021350 290.4043 0.7588230 290.8864 0.5740780 291.3685 0.4581220 291.8506 0.5150340 292.3328 0.6975330 292.8149 0.8982510 293.2970 1.125105 293.7791 1.290154 294.2612 1.241781 294.7433 1.035204 295.2255 0.8900620 295.7076 0.8900030 296.1897 0.9907210 296.6718 1.110861 297.1539 1.249933 297.6360 1.420965 298.1182 1.665304 298.6003 1.950178 299.0824 2.198795 299.5645 2.382738 300.0466 2.529560 300.5287 2.673735 301.0109 2.814701 301.4930 2.953732 301.9751 3.100145 302.4572 3.242771 302.9393 3.336666 303.4214 3.312532 303.9036 3.350187 304.3857 3.738096 304.8678 4.382692 305.3499 4.949991 305.8320 5.129410 306.3141 5.153959 306.7963 5.276262 307.2784 5.518806 307.7605 5.924377 308.2426 6.726114 308.7247 7.736397 309.2068 8.505276 309.6890 8.531654 310.1711 8.372570 310.6532 8.541178 311.1353 9.150043 311.6174 9.782209 312.0995 10.12372 312.5817 10.31299 313.0638 10.57877 313.5459 11.12284 314.0280 11.69412 314.5101 12.16525 314.9922 12.52789 315.4744 12.76595 315.9565 12.70736 316.4386 12.57245 316.9207 12.61200 317.4028 12.96438 317.8849 13.45139 318.3671 14.11291 318.8492 14.93283 319.3313 15.54018 319.8134 15.57342 320.2955 15.46928 320.7776 15.57483 321.2598 15.95522 321.7419 16.56127 322.2240 17.52503 322.7061 18.75810 323.1882 19.80385 323.6703 20.42083 324.1525 20.93516 324.6346 21.51307 325.1167 22.12075 325.5988 22.86854 326.0809 23.80862 326.5630 24.89765 327.0452 26.02799 327.5273 27.35469 328.0094 28.56005 328.4915 29.50764 328.9736 30.02543 329.4557 30.62392 329.9379 31.35600 330.4200 32.16695 330.9021 32.93881 331.3842 33.44866 331.8663 34.22067 332.3484 35.50329 332.8306 37.39641 333.3127 38.96548 333.7948 39.97823 334.2769 40.87401 334.7590 42.12867 335.2411 43.89477 335.7233 45.69738 336.2054 47.42405 336.6875 49.11018 337.1696 50.86274 337.6517 52.59523 338.1339 54.51144 338.6160 56.78566 339.0981 59.47643 339.5802 62.25779 340.0623 65.06678 340.5444 67.95347 341.0266 70.91962 341.5087 74.02157 341.9908 77.11334 342.4729 80.14153 342.9550 83.08064 343.4371 86.04523 343.9193 89.06374 344.4014 92.01751 344.8835 94.78130 345.3656 97.35175 345.8477 99.30413 346.3298 100.4243 346.8120 100.7583 347.2941 100.4492 347.7762 99.49638 348.2583 97.91859 348.7404 95.67535 349.2225 92.80692 349.7047 89.46384 350.1868 85.43002 350.6689 81.09737 351.1510 77.09381 351.6331 73.43210 352.1152 69.89511 352.5974 66.25473 353.0795 62.61594 353.5616 59.16078 354.0437 55.88026 354.5258 52.89180 355.0079 50.35498 355.4901 48.22445 355.9722 46.24088 356.4543 44.09266 356.9364 42.09156 357.4185 40.56207 357.9006 39.64451 358.3828 38.96868 358.8649 38.38011 359.3470 37.84448 359.8291 37.31687 360.3112 36.68843 360.7933 36.13792 361.2755 35.78882 361.7576 35.66214 362.2397 35.57264 362.7218 35.42362 363.2039 35.29051 363.6860 35.25746 364.1682 35.43783 364.6503 35.64446 365.1324 35.82139 365.6145 35.96534 366.0966 36.09398 366.5787 36.24677 367.0609 36.36329 367.5430 36.40070 368.0251 36.27595 368.5072 36.14945 368.9893 36.08677 369.4714 36.04435 369.9536 35.86707 370.4357 35.41035 370.9178 34.97951 371.3999 34.72174 371.8820 34.77806 372.3641 34.61317 372.8463 34.20308 373.3284 33.62315 373.8105 32.90717 374.2926 31.90989 374.7747 31.04770 375.2568 30.52113 375.7390 30.34098 376.2211 29.84848 376.7032 28.96110 377.1853 27.93502 377.6674 26.96086 378.1495 26.02668 378.6317 25.15603 379.1138 24.37772 379.5959 23.66334 380.0780 22.85419 380.5601 21.94279 381.0422 21.04864 381.5244 20.27109 382.0065 19.58118 382.4886 18.90332 382.9707 18.24705 383.4528 17.50229 383.9349 16.35208 384.4171 14.89861 384.8992 13.67618 385.3813 13.10134 385.8634 12.86700 386.3455 12.40087 386.8276 11.66430 387.3098 10.91928 387.7919 10.43840 388.2740 10.09529 388.7561 9.657640 389.2382 8.916290 389.7203 8.141422 390.2025 7.553219 390.6846 7.136421 391.1667 6.798065 391.6488 6.601706 392.1309 6.403225 392.6130 6.054062 393.0952 5.436005 393.5773 4.886953 394.0594 4.603880 394.5415 4.484331 395.0236 4.333615 395.5057 4.066255 395.9879 3.779747 396.4700 3.488348 396.9521 3.177825 397.4342 2.968235 397.9163 3.026541 398.3984 3.123041 398.8806 3.048123 399.3627 2.571653 399.8448 2.170441 400.3269 1.906578 400.8090 1.766951 401.2911 1.669111 401.7733 1.679651 402.2554 1.652244 402.7375 1.484089 403.2196 1.042754 403.7017 0.8052610 404.1838 0.8496040 404.6660 1.046210 405.1481 1.166620 405.6302 1.215581 406.1123 1.169940 406.5944 0.9718380 407.0765 0.6339030 407.5587 0.4661790 408.0408 0.4925770 408.5229 0.5915460 409.0050 0.6740630 409.4871 0.7348160 409.9692 0.6929030 410.4514 0.4872120 410.9335 0.2168740 411.4156 9.2882998E-02 411.8977 0.1073820 412.3798 0.1540480 412.8619 0.1944760 413.3441 0.2120300 413.8262 0.1578670 414.3083 1.2410000E-02 414.7904 0.1353590 415.2725 0.2267650 415.7546 0.2566210 416.2368 0.2169070 416.7189 8.6970003E-03 417.2010 0.2257600 417.6831 0.2406660 418.1652 6.4346001E-02 418.6473 8.2647003E-02 419.1295 5.0949998E-02 419.6116 5.0138000E-02 420.0937 0.1273980 420.5758 0.1783910 421.0579 0.1743120 421.5400 6.9868997E-02 422.0222 9.7207002E-02 422.5043 0.2375980 422.9864 0.3209690 423.4685 0.3807280 423.9506 0.4368310 424.4327 0.5052980 424.9149 0.5151090 425.3970 0.4194620 425.8791 0.2894100 426.3612 0.1926370 426.8433 0.1327630 427.3254 0.1039620 427.8076 0.1237870 428.2897 0.1805730 428.7718 0.1726250 429.2539 4.9192999E-02 429.7360 3.6258999E-02 430.2181 5.5022001E-02 430.7003 0.3760790 431.1824 0.5017780 431.6645 0.3670800 432.1466 0.1130340 432.6287 3.5300002E-02 433.1108 7.6113001E-02 433.5930 6.3432001E-02 434.0751 1.8270001E-02 434.5572 0.1330050 435.0393 0.1335440 435.5214 1.6439000E-02 436.0035 8.7770998E-02 436.4857 4.2311002E-02 436.9678 0.1048660 437.4499 0.2445940 437.9320 0.3622250 438.4141 0.4457650 438.8962 0.4911670 439.3784 0.4934130 439.8605 0.4374870 440.3426 0.2663780 440.8247 6.4878002E-02 441.3068 0.1194620 441.7889 0.2858670 442.2711 0.3703990 442.7532 0.2248130 443.2353 2.7585000E-02 443.7174 3.5983998E-02 444.1995 0.3142820 444.6816 0.5645320 445.1638 0.4719230 445.6459 0.1265050 446.1280 5.8635999E-02 446.6101 0.1213480 447.0922 0.3540100 447.5743 0.5067390 448.0565 0.5451320 448.5386 0.5861020 449.0207 0.6643150 449.5028 0.7230640 449.9849 0.6546160 450.4670 0.3108950 450.9492 0.1897350 451.4313 0.5068840 451.9134 1.167557 452.3955 1.418180 452.8776 1.153856 453.3597 0.8304230 453.8419 0.7786110 454.3240 0.9915230 454.8061 1.172008 455.2882 1.295255 455.7703 1.376354 456.2524 1.345517 456.7346 1.245132 457.2167 1.360802 457.6988 2.117724 458.1809 3.033911 458.6630 3.152303 459.1451 2.517799 459.6273 1.867193 460.1094 1.800403 460.5915 2.041480 461.0736 2.233315 461.5557 2.274638 462.0378 2.308181 462.5200 2.457804 463.0021 2.664886 463.4842 2.812140 463.9663 2.720919 464.4484 2.675739 464.9305 2.858414 465.4127 3.293224 465.8948 3.645887 466.3769 3.784329 466.8590 3.852697 467.3411 3.953955 467.8232 4.103048 468.3054 4.276683 468.7875 4.480318 469.2696 4.703573 469.7517 4.931908 470.2338 5.181431 470.7159 5.400800 471.1981 5.538706 471.6802 5.585146 472.1623 5.807058 472.6444 6.238997 473.1265 6.727324 473.6086 7.117958 474.0908 7.416557 474.5729 7.721601 475.0550 8.053938 475.5371 8.365865 476.0192 8.592399 476.5013 8.725973 476.9835 8.752341 477.4656 8.604816 477.9477 8.362734 478.4298 8.170787 478.9119 8.036212 479.3940 7.868538 479.8762 7.569536 480.3583 7.195477 480.8404 6.817247 481.3225 6.402744 481.8046 6.058834 482.2867 5.869377 482.7689 5.798286 483.2510 5.749533 483.7331 5.615263 484.2152 5.562588 484.6973 5.687665 485.1794 6.033273 485.6616 6.354649 486.1437 6.618988 486.6258 6.858718 487.1079 7.098925 487.5900 7.288179 488.0721 7.550238 488.5543 7.868423 489.0364 8.267595 489.5185 8.826964 490.0006 9.598441 490.4827 10.36959 490.9648 10.97073 491.4470 11.42179 491.9291 12.18538 492.4112 13.29580 492.8933 14.52939 493.3754 15.59929 493.8575 16.57775 494.3397 17.80021 494.8218 19.39431 495.3039 21.12124 495.7860 22.67114 496.2681 24.06687 496.7502 25.37457 497.2324 26.60238 497.7145 27.79922 498.1966 29.13874 498.6787 30.64200 499.1608 31.76365 499.6429 32.19016 500.1251 32.11963 500.6072 31.73790 501.0893 31.11496 501.5714 30.13964 502.0535 28.72503 502.5356 26.94584 503.0178 24.98339 503.4999 22.58520 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