#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:48:34 +0300 (Thu, 24 May 2018) $ #$Revision: 789 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000285.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_1000285 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 R100046 _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 R100046.rod _rod_data_source.block 3500000 _rod_database.code 1000285 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 90.49219 0.0000000E+00 90.97430 0.1993470 91.45642 0.3400890 91.93854 0.1867660 92.42065 1.0967000E-02 92.90277 0.1631930 93.38489 0.8111420 93.86700 1.571149 94.34912 1.886668 94.83124 1.844277 95.31335 1.618230 95.79547 1.135630 96.27759 0.5082170 96.75970 0.2379020 97.24182 0.4773670 97.72394 1.039692 98.20605 1.547126 98.68817 2.015623 99.17029 2.324794 99.65240 2.269889 100.1345 1.844235 100.6166 1.714367 101.0988 2.016388 101.5809 2.544736 102.0630 2.793169 102.5451 2.697604 103.0272 2.460103 103.5093 2.299686 103.9915 2.344950 104.4736 2.593813 104.9557 2.853190 105.4378 3.150765 105.9199 3.354415 106.4020 3.552429 106.8842 3.832264 107.3663 3.979071 107.8484 4.097851 108.3305 4.103115 108.8126 4.072576 109.2947 3.819407 109.7769 3.280037 110.2590 2.524868 110.7411 2.429718 111.2232 2.609141 111.7053 3.734288 112.1874 4.957143 112.6696 5.651278 113.1517 5.495422 113.6338 5.351370 114.1159 5.470093 114.5980 5.813205 115.0801 5.879900 115.5623 5.486615 116.0444 4.800702 116.5265 3.954695 117.0086 2.536659 117.4907 1.346760 117.9728 0.7411980 118.4550 0.7422620 118.9371 0.8967540 119.4192 1.120562 119.9013 1.358673 120.3834 1.532864 120.8655 1.692255 121.3477 1.725856 121.8298 1.466408 122.3119 0.8357420 122.7940 0.2846100 123.2761 0.1962170 123.7582 0.4325160 124.2404 0.6861930 124.7225 0.8821350 125.2046 0.9742010 125.6867 0.8663510 126.1688 0.4841180 126.6509 5.2143000E-02 127.1331 0.2528220 127.6152 0.4216140 128.0973 0.4085530 128.5794 0.1589110 129.0615 0.9413530 129.5436 1.031873 130.0258 9.3367003E-02 130.5079 1.642011 130.9900 2.132791 131.4721 1.563496 131.9542 0.7554260 132.4363 0.4133300 132.9185 0.4735760 133.4006 0.4936330 133.8827 0.3298870 134.3648 4.2084999E-02 134.8469 0.1528820 135.3290 0.2312130 135.8112 0.3219550 136.2933 0.5154660 136.7754 0.8037080 137.2575 1.343140 137.7396 2.335093 138.2217 3.739016 138.7039 4.754342 139.1860 5.326472 139.6681 5.595418 140.1502 5.713960 140.6323 5.592547 141.1144 5.617244 141.5966 6.015682 142.0787 6.930082 142.5608 7.549398 143.0429 7.765083 143.5250 7.746823 144.0071 7.869602 144.4893 8.156854 144.9714 8.543797 145.4535 8.951662 145.9356 9.137175 146.4177 9.878151 146.8998 11.50064 147.3820 13.72757 147.8641 15.45477 148.3462 16.17408 148.8283 16.90219 149.3104 18.22825 149.7925 20.55390 150.2747 22.95211 150.7568 25.42969 151.2389 27.96558 151.7210 30.28490 152.2031 32.13108 152.6852 33.89286 153.1674 35.83347 153.6495 38.25404 154.1316 40.53110 154.6137 42.62476 155.0958 44.53687 155.5779 46.14748 156.0601 47.20341 156.5422 48.06078 157.0243 49.01011 157.5064 50.25389 157.9885 51.45531 158.4706 52.36317 158.9528 52.88285 159.4349 53.88507 159.9170 56.09300 160.3991 58.75412 160.8812 60.99884 161.3633 62.19176 161.8455 63.22325 162.3276 64.34712 162.8097 65.48109 163.2918 67.17376 163.7739 69.84428 164.2560 73.08283 164.7382 75.82204 165.2203 78.23673 165.7024 80.77193 166.1845 83.75719 166.6666 87.53317 167.1487 90.80537 167.6309 92.71221 168.1130 93.65068 168.5951 94.41249 169.0772 96.41125 169.5593 97.90307 170.0414 97.32428 170.5236 94.11991 171.0057 89.56765 171.4878 83.92338 171.9699 77.50121 172.4520 71.37939 172.9341 66.16249 173.4163 61.50713 173.8984 56.99413 174.3805 52.40006 174.8626 48.08896 175.3447 44.19695 175.8268 40.74029 176.3090 37.82219 176.7911 35.91280 177.2732 34.52985 177.7553 32.85944 178.2374 30.42140 178.7195 27.90419 179.2017 26.29055 179.6838 25.48770 180.1659 24.80148 180.6480 23.57191 181.1301 22.05510 181.6122 20.83051 182.0944 20.20134 182.5765 19.84075 183.0586 19.13449 183.5407 18.09357 184.0228 17.04936 184.5049 16.26111 184.9871 15.70339 185.4692 15.34509 185.9513 15.27675 186.4334 15.40479 186.9155 15.35410 187.3976 15.08394 187.8798 14.86476 188.3619 15.08991 188.8440 15.72834 189.3261 16.18061 189.8082 16.13161 190.2903 15.71651 190.7725 15.50329 191.2546 15.51151 191.7367 15.64145 192.2188 15.72870 192.7009 15.77760 193.1830 16.01878 193.6652 16.63589 194.1473 17.55890 194.6294 18.26869 195.1115 18.72248 195.5936 19.10194 196.0757 19.73525 196.5579 20.63907 197.0400 21.32313 197.5221 21.37597 198.0042 20.87159 198.4863 21.08899 198.9684 22.18765 199.4506 23.65479 199.9327 24.72252 200.4148 25.37106 200.8969 25.95638 201.3790 26.52655 201.8611 27.04669 202.3433 27.87165 202.8254 29.07146 203.3075 30.53636 203.7896 32.17182 204.2717 34.07286 204.7538 35.73009 205.2360 36.78650 205.7181 37.11536 206.2002 37.75759 206.6823 38.77459 207.1644 40.06430 207.6465 41.49329 208.1287 43.13410 208.6108 44.71947 209.0929 46.10775 209.5750 47.25558 210.0571 48.18021 210.5392 48.92528 211.0214 49.50633 211.5035 49.80610 211.9856 49.63284 212.4677 49.63074 212.9498 50.31065 213.4319 52.06533 213.9140 52.70377 214.3962 51.95294 214.8783 50.26487 215.3604 48.70142 215.8425 47.28547 216.3246 45.81806 216.8067 44.10282 217.2889 41.93343 217.7710 40.34138 218.2531 39.69661 218.7352 39.50053 219.2173 38.53554 219.6994 36.46537 220.1816 34.23926 220.6637 32.18198 221.1458 30.18156 221.6279 28.69513 222.1100 27.97511 222.5921 27.67750 223.0743 26.83477 223.5564 25.19340 224.0385 23.46439 224.5206 22.01116 225.0027 20.90709 225.4848 19.79145 225.9670 18.54955 226.4491 17.33778 226.9312 16.61408 227.4133 16.69859 227.8954 16.75846 228.3775 16.40024 228.8597 15.46626 229.3418 14.45911 229.8239 13.24089 230.3060 11.98428 230.7881 11.23515 231.2702 11.22752 231.7524 11.35928 232.2345 11.39263 232.7166 11.40446 233.1987 11.12325 233.6808 10.41698 234.1629 9.454929 234.6451 8.676006 235.1272 8.155434 235.6093 7.715801 236.0914 7.259306 236.5735 6.667326 237.0556 6.346552 237.5378 6.411469 238.0199 6.715172 238.5020 6.901245 238.9841 7.005346 239.4662 6.945461 239.9483 6.644947 240.4305 5.912247 240.9126 5.404051 241.3947 5.215759 241.8768 5.220890 242.3589 5.121696 242.8410 4.934578 243.3232 4.617813 243.8053 4.123833 244.2874 3.313267 244.7695 2.637798 245.2516 1.991581 245.7337 1.515320 246.2159 1.613888 246.6980 2.797523 247.1801 3.753212 247.6622 3.881863 248.1443 2.720722 248.6264 2.069866 249.1086 2.202789 249.5907 2.708149 250.0728 2.688271 250.5549 1.777203 251.0370 0.9573710 251.5191 0.6338230 252.0013 0.9844700 252.4834 1.253616 252.9655 1.462147 253.4476 1.573662 253.9297 1.481537 254.4118 1.034718 254.8940 0.6684720 255.3761 0.5857620 255.8582 0.9148330 256.3403 0.9993440 256.8224 0.7555080 257.3046 0.3328210 257.7867 5.6953002E-02 258.2688 0.5155180 258.7509 0.7264330 259.2330 0.4916270 259.7151 0.3214450 260.1973 0.8064040 260.6794 0.9012260 261.1615 0.7203410 261.6436 0.3562090 262.1257 0.3598250 262.6078 0.8481940 263.0900 0.8512270 263.5721 0.2960430 264.0542 4.0091999E-02 264.5363 0.1649890 265.0184 6.5844998E-02 265.5005 0.3861620 265.9827 1.429916 266.4648 2.105858 266.9469 1.991638 267.4290 1.062317 267.9111 0.6336710 268.3932 0.8938330 268.8754 1.369648 269.3575 1.553150 269.8396 1.421696 270.3217 1.056870 270.8038 0.3273960 271.2859 0.7276730 271.7681 1.065468 272.2502 0.3930740 272.7323 0.3886720 273.2144 0.1136740 273.6965 1.549198 274.1786 2.440178 274.6608 1.849174 275.1429 3.5034001E-02 275.6250 1.131184 276.1071 1.554325 276.5892 1.605770 277.0714 1.573349 277.5535 1.455532 278.0356 1.263500 278.5177 0.9812130 278.9998 0.6302190 279.4819 0.2639050 279.9641 0.1522980 280.4462 0.4581530 280.9283 0.4175830 281.4104 1.1734000E-02 281.8925 0.1021650 282.3746 0.2799490 282.8568 0.9388200 283.3389 1.215698 283.8210 1.069275 284.3031 0.8595500 284.7852 0.7852360 285.2673 0.8484540 285.7495 1.131744 286.2316 1.723011 286.7137 2.425888 287.1958 2.795235 287.6779 2.820850 288.1600 2.811401 288.6422 2.967163 289.1243 3.266209 289.6064 3.544285 290.0885 3.799294 290.5706 4.011276 291.0527 4.136280 291.5349 4.178417 292.0170 4.193573 292.4991 4.138931 292.9812 4.070950 293.4633 4.191151 293.9454 4.513416 294.4276 5.010662 294.9097 5.773140 295.3918 6.736202 295.8739 7.540855 296.3560 7.860329 296.8381 7.909546 297.3203 8.209599 297.8024 8.789196 298.2845 9.430820 298.7666 9.940834 299.2487 10.32774 299.7308 10.63169 300.2130 10.71054 300.6951 10.77574 301.1772 11.20357 301.6593 11.99038 302.1414 12.92179 302.6235 13.88173 303.1057 14.84462 303.5878 15.72511 304.0699 16.38214 304.5520 17.04796 305.0341 18.05976 305.5162 19.37619 305.9984 20.69286 306.4805 21.75394 306.9626 22.67994 307.4447 23.59718 307.9268 24.45414 308.4089 25.44543 308.8911 26.74097 309.3732 28.31920 309.8553 30.09367 310.3374 32.14391 310.8195 34.30829 311.3016 36.39206 311.7838 38.30795 312.2659 40.23124 312.7480 42.21551 313.2301 44.26639 313.7122 46.43604 314.1943 49.23471 314.6765 51.87230 315.1586 53.78365 315.6407 54.79973 316.1228 55.35069 316.6049 55.44183 317.0870 55.25468 317.5692 55.06997 318.0513 54.76088 318.5334 54.60435 319.0155 54.68213 319.4976 54.97843 319.9797 55.65428 320.4619 57.00640 320.9440 58.71012 321.4261 60.38340 321.9082 61.67868 322.3903 63.14819 322.8724 64.96754 323.3546 67.12868 323.8367 69.41683 324.3188 71.84912 324.8009 74.44583 325.2830 77.20271 325.7651 79.80235 326.2473 82.84857 326.7294 86.64206 327.2115 91.09182 327.6936 95.37951 328.1757 99.14004 328.6578 102.9545 329.1400 107.1120 329.6221 112.3234 330.1042 116.8039 330.5863 120.1904 331.0684 122.8524 331.5505 125.7048 332.0327 128.7564 332.5148 131.9924 332.9969 135.4364 333.4790 138.9836 333.9611 142.6610 334.4432 146.4094 334.9254 150.3709 335.4075 154.7120 335.8896 159.4588 336.3717 164.6255 336.8538 170.2174 337.3359 176.3143 337.8180 182.3296 338.3001 187.7240 338.7823 193.8191 339.2644 202.4024 339.7465 214.1925 340.2286 225.4809 340.7107 234.9276 341.1928 243.0744 341.6750 252.6787 342.1571 263.9585 342.6392 276.3312 343.1213 290.1598 343.6034 305.3676 344.0855 319.1783 344.5677 330.9316 345.0498 341.0768 345.5319 350.6511 346.0140 359.6962 346.4961 367.0145 346.9782 372.3423 347.4604 375.4753 347.9425 375.1336 348.4246 371.1279 348.9067 363.8607 349.3888 353.3446 349.8709 339.8302 350.3531 324.6756 350.8352 307.8218 351.3173 290.0323 351.7994 272.2818 352.2815 254.6460 352.7636 237.5987 353.2458 221.3387 353.7279 205.9903 354.2100 191.8318 354.6921 178.8039 355.1742 167.1731 355.6563 157.4284 356.1385 149.5008 356.6206 142.1779 357.1027 134.1451 357.5848 126.4562 358.0669 120.3192 358.5490 116.5750 359.0312 113.6796 359.5133 110.5292 359.9954 107.3517 360.4775 104.9079 360.9596 104.2109 361.4417 104.0471 361.9239 103.4094 362.4060 101.7285 362.8881 100.6182 363.3702 100.9577 363.8523 102.2006 364.3344 103.5178 364.8166 104.8825 365.2987 106.1439 365.7808 107.0864 366.2629 107.6205 366.7450 108.5173 367.2271 110.2502 367.7093 112.2472 368.1914 113.9778 368.6735 115.2716 369.1556 116.3767 369.6377 117.4272 370.1198 118.4133 370.6020 118.9782 371.0841 119.0696 371.5662 118.7174 372.0483 117.9567 372.5304 116.6890 373.0125 115.2807 373.4947 113.9350 373.9768 112.3650 374.4589 109.8443 374.9410 106.0554 375.4231 101.9747 375.9052 97.95085 376.3874 94.00729 376.8695 89.67712 377.3516 84.78040 377.8337 79.79052 378.3158 75.15699 378.7979 70.90014 379.2801 66.63492 379.7622 62.10761 380.2443 57.46058 380.7264 53.15586 381.2085 49.22833 381.6906 45.67810 382.1728 42.62836 382.6549 39.98815 383.1370 37.36222 383.6191 34.61280 384.1012 31.91486 384.5833 29.38004 385.0655 27.07004 385.5476 25.26523 386.0297 24.51008 386.5118 24.20937 386.9939 23.18825 387.4760 21.26675 387.9582 19.16677 388.4403 17.31758 388.9224 15.77906 389.4045 14.66024 389.8866 14.36213 390.3687 14.18771 390.8509 13.46830 391.3330 12.26192 391.8151 11.16098 392.2972 10.75622 392.7793 10.52394 393.2614 9.929693 393.7436 8.505493 394.2257 7.190294 394.7078 6.397032 395.1899 6.024137 395.6720 5.805227 396.1541 5.862190 396.6363 5.890116 397.1184 5.741846 397.6005 5.370390 398.0826 4.923956 398.5647 4.346928 399.0468 3.733250 399.5290 3.196796 400.0111 2.783573 400.4932 2.405615 400.9753 1.983213 401.4574 1.516636 401.9395 1.373825 402.4217 1.838341 402.9038 2.325302 403.3859 2.407433 403.8680 1.826277 404.3501 1.467506 404.8322 1.477749 405.3144 1.707127 405.7965 1.740511 406.2786 1.512421 406.7607 1.307072 407.2428 1.313347 407.7249 1.544275 408.2071 1.486403 408.6892 1.079895 409.1713 0.5603430 409.6534 0.1846330 410.1355 4.5979001E-02 410.6176 0.1539340 411.0998 0.1367680 411.5819 9.6509997E-03 412.0640 0.2554000 412.5461 0.6490780 413.0282 0.9729710 413.5103 1.094339 413.9925 1.031988 414.4746 0.7834340 414.9567 0.2898670 415.4388 0.2179570 415.9209 0.5722640 416.4030 0.7619320 416.8852 0.7698610 417.3673 0.2578980 417.8494 0.2252520 418.3315 8.5262001E-02 418.8136 0.7181820 419.2957 1.393673 419.7779 1.425102 420.2600 1.135372 420.7421 0.8461970 421.2242 0.5495000 421.7063 0.3715880 422.1884 0.4265210 422.6706 0.6495090 423.1527 0.7996600 423.6348 0.7489970 424.1169 0.6694620 424.5990 0.6663570 425.0811 0.8820970 425.5633 0.8556520 426.0454 0.2734070 426.5275 0.4321590 427.0096 0.6942330 427.4917 0.1355020 427.9738 0.2919390 428.4560 0.3254050 428.9381 8.5829999E-03 429.4202 8.8348001E-02 429.9023 0.2034050 430.3844 0.5333770 430.8665 0.6370660 431.3487 0.4688280 431.8308 0.3627400 432.3129 0.3699530 432.7950 0.4238820 433.2771 0.3404580 433.7592 0.1104530 434.2414 7.1029998E-03 434.7235 0.1860870 435.2056 0.6001800 435.6877 0.9012740 436.1698 1.092104 436.6519 1.135227 437.1341 0.8799550 437.6162 0.4408700 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5.176466 463.6505 4.878916 464.1326 4.916590 464.6147 5.934925 465.0968 7.065327 465.5789 7.809223 466.0611 8.069210 466.5432 8.438225 467.0253 9.246920 467.5074 10.08867 467.9895 10.61676 468.4716 10.45149 468.9538 10.44649 469.4359 10.56762 469.9180 10.89013 470.4001 11.73235 470.8822 13.43426 471.3643 15.03258 471.8465 16.10562 472.3286 16.59845 472.8107 17.09132 473.2928 17.50738 473.7749 18.03141 474.2570 18.98053 474.7392 20.36191 475.2213 21.53757 475.7034 22.23059 476.1855 22.75175 476.6676 23.97488 477.1497 25.80978 477.6319 27.31256 478.1140 27.70955 478.5961 27.49138 479.0782 27.54960 479.5603 27.96854 480.0424 28.16154 480.5246 27.51118 481.0067 26.37267 481.4888 25.25417 481.9709 24.30377 482.4530 23.41457 482.9352 22.55181 483.4173 21.71499 483.8994 20.88944 484.3815 19.75389 484.8636 18.83985 485.3457 18.42557 485.8279 18.61061 486.3100 18.94387 486.7921 19.54747 487.2742 20.21364 487.7563 20.74256 488.2384 20.94187 488.7206 21.33595 489.2027 21.93967 489.6848 22.79834 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