#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:34:19 +0300 (Thu, 24 May 2018) $ #$Revision: 734 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000238.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_1000238 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 R060450 _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 R060450.rod _rod_data_source.block 3500000 _rod_database.code 1000238 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 96.93054 0.0000000E+00 97.41266 2.4769999E-02 97.89478 2.5077000E-02 98.37689 8.7071002E-02 98.85901 0.2084660 99.34113 0.3502600 99.82324 0.5360180 100.3054 0.7393980 100.7875 0.9677400 101.2696 1.227710 101.7517 1.478985 102.2338 1.642119 102.7159 1.244974 103.1981 0.8514490 103.6802 0.6844510 104.1623 0.5626320 104.6444 0.5891380 105.1265 0.7757300 105.6086 0.9612490 106.0908 1.148975 106.5729 0.7699930 107.0550 0.3323550 107.5371 0.1292950 108.0192 0.3954430 108.5013 0.5426250 108.9835 0.4556470 109.4656 0.1447300 109.9477 2.0909000E-02 110.4298 0.1417150 110.9119 0.3488230 111.3940 0.4128890 111.8762 0.1325430 112.3583 9.4648004E-02 112.8404 0.1714120 113.3225 7.6196998E-02 113.8046 3.6221001E-02 114.2867 0.1882470 114.7689 0.3762090 115.2510 0.4306860 115.7331 0.2555960 116.2152 1.0131000E-02 116.6973 0.3520280 117.1794 0.8054290 117.6616 1.168981 118.1437 1.344095 118.6258 1.386538 119.1079 1.378542 119.5900 1.250767 120.0721 1.150264 120.5543 1.192483 121.0364 1.444098 121.5185 1.717560 122.0006 1.840132 122.4827 1.880823 122.9648 2.040749 123.4470 2.602829 123.9291 3.282916 124.4112 3.735949 124.8933 3.781907 125.3754 3.731334 125.8575 3.892680 126.3397 4.242689 126.8218 4.641734 127.3039 4.864640 127.7860 5.061967 128.2681 5.568465 128.7502 6.671915 129.2324 7.997773 129.7145 8.913856 130.1966 9.425931 130.6787 9.690022 131.1608 9.689961 131.6429 9.501590 132.1251 9.512752 132.6072 9.970865 133.0893 10.72085 133.5714 11.24354 134.0535 11.51776 134.5356 11.66067 135.0178 11.75810 135.4999 11.80648 135.9820 11.95478 136.4641 12.27490 136.9462 12.76621 137.4283 13.30222 137.9105 13.87889 138.3926 14.51776 138.8747 15.29741 139.3568 16.28899 139.8389 17.16254 140.3210 17.72554 140.8032 17.90231 141.2853 18.17119 141.7674 18.48643 142.2495 18.92567 142.7316 19.70993 143.2137 20.97034 143.6959 21.95660 144.1780 22.44885 144.6601 22.22725 145.1422 22.12163 145.6243 22.14731 146.1064 22.29973 146.5886 22.59600 147.0707 23.17292 147.5528 23.73695 148.0349 24.10592 148.5170 24.04817 148.9991 24.17258 149.4813 24.67279 149.9634 25.48044 150.4455 25.90223 150.9276 25.53384 151.4097 25.06253 151.8918 24.91235 152.3740 25.27172 152.8561 25.71763 153.3382 26.24301 153.8203 26.84161 154.3024 27.41929 154.7845 28.03665 155.2667 28.58558 155.7488 28.99140 156.2309 29.12347 156.7130 29.22257 157.1951 29.32100 157.6772 29.41761 158.1594 29.55902 158.6415 29.66453 159.1236 29.85180 159.6057 30.23766 160.0878 31.15246 160.5699 31.99047 161.0521 32.49794 161.5342 32.61676 162.0163 32.75264 162.4984 33.06995 162.9805 33.47968 163.4626 33.86893 163.9448 34.25909 164.4269 34.56958 164.9090 34.72388 165.3911 34.68464 165.8732 34.68649 166.3553 34.91443 166.8375 35.23887 167.3196 35.44611 167.8017 35.39205 168.2838 35.23224 168.7659 35.02211 169.2480 34.72525 169.7302 34.53070 170.2123 34.73424 170.6944 35.14815 171.1765 35.34576 171.6586 35.14511 172.1407 34.58740 172.6229 33.69467 173.1050 32.44242 173.5871 30.98371 174.0692 29.38249 174.5513 27.65530 175.0334 25.90523 175.5156 24.11725 175.9977 22.35085 176.4798 20.72180 176.9619 19.20546 177.4440 17.86122 177.9261 16.88060 178.4083 16.18659 178.8904 15.46066 179.3725 14.33523 179.8546 13.05043 180.3367 12.11394 180.8188 11.70627 181.3010 11.52847 181.7831 11.21497 182.2652 10.77966 182.7473 10.31303 183.2294 9.788839 183.7115 9.275478 184.1937 9.008148 184.6758 9.122766 185.1579 9.390045 185.6400 9.418440 186.1221 9.219948 186.6042 8.959024 187.0864 8.673389 187.5685 8.401377 188.0506 8.381948 188.5327 8.773762 189.0148 9.349304 189.4969 9.552628 189.9791 9.364563 190.4612 9.208309 190.9433 9.509563 191.4254 10.20266 191.9075 10.81584 192.3896 11.17539 192.8718 11.40829 193.3539 11.98102 193.8360 12.95795 194.3181 13.93509 194.8002 14.44808 195.2823 14.52029 195.7645 14.80995 196.2466 15.52226 196.7287 16.55266 197.2108 17.49159 197.6929 18.32908 198.1750 19.11934 198.6572 19.91936 199.1393 20.72095 199.6214 21.41010 200.1035 21.89153 200.5856 22.25038 201.0677 22.99036 201.5499 24.17393 202.0320 25.51390 202.5141 26.73057 202.9962 27.80548 203.4783 28.95651 203.9604 30.27114 204.4426 31.70628 204.9247 32.96695 205.4068 34.03607 205.8889 34.95734 206.3710 35.69385 206.8531 36.17770 207.3353 36.90959 207.8174 38.15987 208.2995 39.83778 208.7816 40.82032 209.2637 40.97945 209.7458 40.69605 210.2280 40.31948 210.7101 39.84926 211.1922 39.33270 211.6743 38.82631 212.1564 38.30787 212.6385 37.35980 213.1207 35.90257 213.6028 34.19289 214.0849 32.47530 214.5670 30.78581 215.0491 28.99292 215.5313 26.99515 216.0134 24.78817 216.4955 22.89670 216.9776 21.40656 217.4597 20.09103 217.9418 18.67612 218.4240 17.07705 218.9061 15.64070 219.3882 14.49025 219.8703 13.63739 220.3524 12.63758 220.8345 11.37490 221.3167 10.12121 221.7988 9.190826 222.2809 8.818573 222.7630 8.222383 223.2451 7.119127 223.7272 5.486996 224.2094 4.370331 224.6915 3.946630 225.1736 3.822777 225.6557 3.621136 226.1378 3.294455 226.6199 2.984123 227.1021 2.707474 227.5842 2.462553 228.0663 2.289480 228.5484 2.217472 229.0305 2.183964 229.5126 2.135532 229.9948 2.081451 230.4769 1.988676 230.9590 1.813465 231.4411 1.556709 231.9232 1.463032 232.4053 1.654451 232.8875 1.878040 233.3696 1.894756 233.8517 1.568859 234.3338 1.303213 234.8159 1.170643 235.2980 1.168322 235.7802 1.193520 236.2623 1.333933 236.7444 1.407587 237.2265 1.216820 237.7086 0.4814910 238.1907 4.1721001E-02 238.6729 0.1432860 239.1550 0.7411480 239.6371 1.038548 240.1192 0.8800870 240.6013 0.5962470 241.0834 0.4591600 241.5656 0.6016100 242.0477 0.6198710 242.5298 0.3921700 243.0119 4.3026000E-02 243.4940 0.2842690 243.9761 0.2884250 244.4583 0.1505150 244.9404 9.5187999E-02 245.4225 0.6004830 245.9046 0.9049450 246.3867 0.9319970 246.8688 0.7098050 247.3510 0.4088520 247.8331 7.6899998E-02 248.3152 0.5054630 248.7973 0.7149350 249.2794 0.6289620 249.7615 0.4745250 250.2437 0.2176400 250.7258 9.9932000E-02 251.2079 0.2667260 251.6900 0.2276170 252.1721 0.1168040 252.6542 4.7950000E-03 253.1364 0.1143630 253.6185 0.2193260 254.1006 0.3079010 254.5827 0.3812370 255.0648 0.4530450 255.5469 0.5662310 256.0291 0.6086120 256.5112 0.4850730 256.9933 4.8050001E-02 257.4754 0.1693250 257.9575 6.8882003E-02 258.4396 0.2363760 258.9218 0.4182990 259.4039 0.4199160 259.8860 0.4049510 260.3681 0.4659000 260.8502 0.6680700 261.3323 0.7460610 261.8145 0.6537380 262.2966 0.4625700 262.7787 0.3136040 263.2608 0.1910400 263.7429 0.1466790 264.2250 0.2402000 264.7072 0.5458660 265.1893 0.6747590 265.6714 0.5621870 266.1535 0.3279950 266.6356 0.1752850 267.1177 0.1029130 267.5999 0.1152480 268.0820 0.2601910 268.5641 0.5811630 269.0462 0.6932280 269.5283 0.5202520 270.0104 0.2325100 270.4926 0.1041150 270.9747 0.2014520 271.4568 0.2084450 271.9389 5.1819000E-02 272.4210 0.5981600 272.9031 0.7786540 273.3853 0.4653360 273.8674 1.7181000E-02 274.3495 6.9863997E-02 274.8316 0.2835920 275.3137 0.5739940 275.7958 0.6411950 276.2780 0.5042420 276.7601 0.4456080 277.2422 0.4890440 277.7243 0.5484580 278.2064 0.5025290 278.6885 0.3278470 279.1707 0.2543980 279.6528 0.3568670 280.1349 0.6037460 280.6170 0.8587780 281.0991 1.141068 281.5812 1.356987 282.0634 1.364029 282.5455 1.155098 283.0276 1.069454 283.5097 1.207920 283.9918 1.491028 284.4739 1.693647 284.9561 1.819460 285.4382 1.839077 285.9203 1.651276 286.4024 1.276997 286.8845 1.054790 287.3666 1.054955 287.8488 1.204651 288.3309 1.382862 288.8130 1.590710 289.2951 1.766645 289.7772 1.846508 290.2593 1.848454 290.7415 1.865412 291.2236 1.882265 291.7057 1.973013 292.1878 2.351494 292.6699 2.988182 293.1520 3.519785 293.6342 3.656742 294.1163 3.516794 294.5984 3.447094 295.0805 3.445936 295.5626 3.602730 296.0447 4.191244 296.5269 5.109549 297.0090 5.838959 297.4911 5.932024 297.9732 5.690340 298.4553 5.800022 298.9374 6.290028 299.4196 6.886646 299.9017 7.297659 300.3838 7.586334 300.8659 7.915579 301.3480 8.336624 301.8301 8.844398 302.3123 9.462603 302.7944 10.19537 303.2765 10.89378 303.7586 11.40442 304.2407 11.81064 304.7228 12.27161 305.2050 12.81013 305.6871 13.44102 306.1692 14.14544 306.6513 14.94671 307.1334 15.87763 307.6155 17.11883 308.0977 18.46112 308.5798 19.61037 309.0619 20.39363 309.5440 21.14218 310.0261 22.05610 310.5082 23.13992 310.9904 24.41076 311.4725 25.86754 311.9546 27.53693 312.4367 29.53617 312.9188 32.01964 313.4009 34.37403 313.8831 36.24458 314.3652 37.70759 314.8473 38.94128 315.3294 40.14391 315.8115 41.02501 316.2936 41.45189 316.7758 41.44066 317.2579 40.83294 317.7400 38.97791 318.2221 36.64532 318.7042 34.77496 319.1863 34.01149 319.6685 33.48314 320.1506 32.78594 320.6327 31.89434 321.1148 31.29377 321.5969 31.09704 322.0790 31.25652 322.5612 31.72322 323.0433 32.59900 323.5254 33.69600 324.0075 35.03960 324.4896 36.60606 324.9717 38.19858 325.4539 39.75924 325.9360 41.36203 326.4181 43.02522 326.9002 44.76325 327.3823 46.59919 327.8644 48.38773 328.3466 50.24937 328.8287 52.56970 329.3108 55.73149 329.7929 59.06746 330.2750 62.26821 330.7571 65.26175 331.2393 68.37292 331.7214 71.67040 332.2035 75.07140 332.6856 78.39671 333.1677 81.61490 333.6498 84.83360 334.1320 88.14429 334.6141 91.52616 335.0962 94.69030 335.5783 97.57026 336.0604 100.3011 336.5425 102.9897 337.0247 105.4603 337.5068 108.3548 337.9889 111.8413 338.4710 115.8823 338.9531 120.3041 339.4352 125.2450 339.9174 130.3339 340.3995 135.0089 340.8816 139.0843 341.3637 144.2482 341.8458 150.9792 342.3279 158.7331 342.8101 166.4118 343.2922 173.8720 343.7743 181.7917 344.2564 190.6573 344.7385 200.4855 345.2206 210.1195 345.7028 219.6578 346.1849 228.8401 346.6670 237.4823 347.1491 245.5604 347.6312 252.6825 348.1133 259.2804 348.5955 264.8438 349.0776 267.8171 349.5597 268.2028 350.0418 266.2059 350.5239 261.7086 351.0060 254.9551 351.4882 246.8598 351.9703 237.7108 352.4524 227.3778 352.9345 215.2774 353.4166 201.5908 353.8987 187.9210 354.3809 175.5000 354.8630 163.9302 355.3451 152.8429 355.8272 141.9580 356.3093 131.9332 356.7914 123.6779 357.2736 116.7668 357.7557 110.2433 358.2378 103.3092 358.7199 96.77242 359.2020 91.38663 359.6841 87.30856 360.1663 83.90423 360.6484 81.04902 361.1305 78.60071 361.6126 76.35252 362.0947 74.04825 362.5768 72.07262 363.0590 70.63460 363.5411 69.75145 364.0232 69.11557 364.5053 68.69208 364.9874 68.38921 365.4695 68.16734 365.9517 67.65464 366.4338 67.67411 366.9159 68.78244 367.3980 70.65735 367.8801 72.00869 368.3622 72.26105 368.8444 72.23016 369.3265 72.25838 369.8086 72.27364 370.2907 72.53828 370.7728 73.49367 371.2549 74.56849 371.7371 74.82429 372.2192 74.10825 372.7013 72.75323 373.1834 70.69582 373.6655 67.82257 374.1476 65.25367 374.6298 63.32697 375.1119 61.38995 375.5940 58.71664 376.0761 55.01630 376.5582 51.56925 377.0403 48.67480 377.5225 46.21391 378.0046 43.42516 378.4867 40.24783 378.9688 37.16114 379.4509 34.58713 379.9330 32.56635 380.4152 30.24834 380.8973 27.44532 381.3794 24.58273 381.8615 22.50521 382.3436 21.16663 382.8257 20.02286 383.3079 18.87193 383.7900 17.73324 384.2721 16.58386 384.7542 15.41132 385.2363 14.24228 385.7184 13.03893 386.2006 11.86956 386.6827 10.84032 387.1648 10.03110 387.6469 9.331163 388.1290 8.582460 388.6111 7.810781 389.0933 7.116373 389.5754 6.534052 390.0575 6.071959 390.5396 5.767670 391.0217 5.704185 391.5038 5.610083 391.9860 5.183920 392.4681 4.570553 392.9502 4.057543 393.4323 3.884138 393.9144 3.759636 394.3965 3.482136 394.8787 3.031185 395.3608 2.678484 395.8429 2.603329 396.3250 2.618519 396.8071 2.550661 397.2892 2.252913 397.7714 1.985149 398.2535 1.793926 398.7356 1.676571 399.2177 1.624111 399.6998 1.817966 400.1819 1.927248 400.6641 1.772028 401.1462 1.057631 401.6283 0.6949650 402.1104 0.8884540 402.5925 1.339880 403.0746 1.608328 403.5568 1.675907 404.0389 1.581928 404.5210 1.254927 405.0031 0.6940840 405.4852 0.4360120 405.9673 0.5825040 406.4495 0.8405020 406.9316 0.9738710 407.4137 0.9757560 407.8958 0.9096160 408.3779 0.7719920 408.8600 0.5839330 409.3422 0.3702090 409.8243 0.1266960 410.3064 5.3171001E-02 410.7885 8.3480999E-02 411.2706 2.3840000E-03 411.7527 4.1882999E-02 412.2349 2.4000000E-02 412.7170 1.3002000E-02 413.1991 2.0473000E-02 413.6812 9.0730004E-03 414.1633 1.1562000E-02 414.6454 3.2419000E-02 415.1276 7.9170004E-02 415.6097 0.1883090 416.0918 0.3476160 416.5739 0.4762940 417.0560 0.4871230 417.5381 0.4494000 418.0203 0.4512830 418.5024 0.5295560 418.9845 0.5984780 419.4666 0.5710770 419.9487 0.4978100 420.4308 0.4735830 420.9130 0.6922470 421.3951 0.8376770 421.8772 0.6715970 422.3593 0.1509650 422.8414 0.2063450 423.3235 0.1481360 423.8057 7.1249001E-02 424.2878 0.2480470 424.7699 0.4372270 425.2520 0.4860590 425.7341 0.2540740 426.2162 0.1559510 426.6984 0.3786640 427.1805 0.3142400 427.6626 0.1743070 428.1447 2.5179001E-02 428.6268 0.1449470 429.1089 0.2798480 429.5911 0.3872950 430.0732 0.4533580 430.5553 0.4455470 431.0374 0.3349300 431.5195 0.2727600 432.0016 0.3259120 432.4838 0.4508740 432.9659 0.4144730 433.4480 0.1912540 433.9301 3.3417001E-02 434.4122 0.1183930 434.8943 8.0664001E-02 435.3765 4.8044000E-02 435.8586 4.2048000E-02 436.3407 1.5784999E-02 436.8228 0.1403160 437.3049 0.3897270 437.7870 0.5726050 438.2692 0.6122740 438.7513 0.5476470 439.2334 0.3700160 439.7155 9.0968996E-02 440.1976 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