#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:34:41 +0300 (Thu, 24 May 2018) $ #$Revision: 907 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000384.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_1000384 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 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 R100046.rod _rod_data_source.block 3500000 _rod_database.code 1000384 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 91.53320 0.0000000E+00 92.01532 2.838211 92.49744 5.057205 92.97955 7.294502 93.46167 8.608932 93.94379 9.085983 94.42590 9.594963 94.90802 9.851891 95.39014 9.017052 95.87225 6.871231 96.35437 5.201508 96.83649 4.929054 97.31860 5.449745 97.80072 5.984169 98.28284 6.101990 98.76495 5.764297 99.24707 5.200706 99.72919 4.516956 100.2113 3.780872 100.6934 3.017227 101.1755 2.246777 101.6577 1.871563 102.1398 1.990952 102.6219 1.839752 103.1040 1.525928 103.5861 1.305809 104.0682 1.276909 104.5504 1.739868 105.0325 2.746647 105.5146 3.794113 105.9967 4.463947 106.4788 4.990841 106.9609 5.180248 107.4431 5.182526 107.9252 5.056099 108.4073 4.633484 108.8894 3.739502 109.3715 2.638718 109.8536 1.830467 110.3358 1.297451 110.8179 0.8085780 111.3000 0.2135700 111.7821 0.4276470 112.2642 0.8468510 112.7463 0.8507080 113.2285 0.6280400 113.7106 0.3337670 114.1927 2.0039000E-02 114.6748 0.3559880 115.1569 0.5960730 115.6390 0.7784390 116.1212 0.7691500 116.6033 0.4247670 117.0854 4.9938001E-02 117.5675 0.5141530 118.0496 0.8861310 118.5317 1.141537 119.0139 1.200867 119.4960 0.8431780 119.9781 0.5050050 120.4602 0.3113560 120.9423 0.1836170 121.4244 4.0233999E-02 121.9066 0.5172460 122.3887 1.293125 122.8708 1.626427 123.3529 1.232418 123.8350 0.7631230 124.3171 0.4531170 124.7993 0.3408090 125.2814 0.4162140 125.7635 0.7197380 126.2456 1.329384 126.7277 1.701744 127.2098 1.627911 127.6920 1.402046 128.1741 1.318691 128.6562 1.437634 129.1383 1.688793 129.6204 2.091187 130.1025 2.630638 130.5847 2.994781 131.0668 2.926598 131.5489 2.554035 132.0310 2.322273 132.5131 2.349045 132.9952 2.535480 133.4774 2.794712 133.9595 3.121994 134.4416 3.464355 134.9237 3.741749 135.4058 3.928207 135.8879 4.249805 136.3701 4.980270 136.8522 5.713856 137.3343 6.226921 137.8164 6.455219 138.2985 6.497795 138.7806 6.479866 139.2628 6.288780 139.7449 6.220932 140.2270 6.400208 140.7091 6.645935 141.1912 6.761269 141.6733 6.657581 142.1555 6.452457 142.6376 6.553909 143.1197 7.345867 143.6018 8.037270 144.0839 8.561867 144.5660 8.930294 145.0482 9.141266 145.5303 9.169605 146.0124 9.058327 146.4945 9.138939 146.9766 9.416264 147.4587 9.826374 147.9409 10.38588 148.4230 11.07288 148.9051 11.80295 149.3872 12.82143 149.8693 13.83102 150.3514 14.78233 150.8336 15.49459 151.3157 16.25497 151.7978 17.41478 152.2799 19.04548 152.7620 20.64405 153.2441 21.74674 153.7263 22.55783 154.2084 23.41330 154.6905 24.44935 155.1726 25.59263 155.6547 26.68528 156.1368 27.69170 156.6190 28.70989 157.1011 29.82138 157.5832 30.97775 158.0653 32.10008 158.5474 33.10741 159.0295 34.01223 159.5117 34.98153 159.9938 35.99460 160.4759 37.11437 160.9580 38.39415 161.4401 39.80597 161.9222 41.28917 162.4044 42.85868 162.8865 44.62250 163.3686 45.85105 163.8507 45.59751 164.3328 45.65918 164.8149 46.99399 165.2971 49.54816 165.7792 52.53160 166.2613 55.06451 166.7434 56.99438 167.2255 58.79359 167.7076 61.12383 168.1898 62.93219 168.6719 63.46519 169.1540 62.57216 169.6361 60.58820 170.1182 57.95909 170.6003 54.54435 171.0825 50.81834 171.5646 46.46385 172.0467 41.95376 172.5288 37.74475 173.0109 33.94052 173.4930 30.56367 173.9752 27.80511 174.4573 25.69905 174.9394 23.58411 175.4215 21.11311 175.9036 18.47990 176.3857 16.11950 176.8679 14.13323 177.3500 12.54511 177.8321 11.38020 178.3142 10.65382 178.7963 9.939644 179.2784 8.910412 179.7606 7.610863 180.2427 6.514687 180.7248 5.838451 181.2069 5.329170 181.6890 4.731991 182.1711 4.021465 182.6533 3.396126 183.1354 3.140423 183.6175 3.329464 184.0996 3.319893 184.5817 2.661400 185.0638 1.931000 185.5460 1.445381 186.0281 1.276199 186.5102 1.322529 186.9923 1.465237 187.4744 1.736996 187.9565 2.028011 188.4387 2.298737 188.9208 2.590881 189.4029 2.936584 189.8850 3.347691 190.3671 3.803200 190.8492 4.264606 191.3314 4.673351 191.8135 5.191948 192.2956 5.964199 192.7777 6.769073 193.2598 7.386326 193.7419 7.733566 194.2241 7.923824 194.7062 8.226578 195.1883 8.644604 195.6704 9.188740 196.1525 9.904861 196.6346 10.74134 197.1168 11.67184 197.5989 12.69177 198.0810 13.74372 198.5631 14.65224 199.0452 15.25443 199.5273 15.91755 200.0095 16.71490 200.4916 17.62787 200.9737 18.63612 201.4558 19.73706 201.9379 20.85707 202.4200 21.82861 202.9022 22.42834 203.3843 23.26521 203.8664 24.63724 204.3485 26.43707 204.8306 28.36042 205.3127 30.30769 205.7949 32.29628 206.2770 34.35192 206.7591 36.61233 207.2412 38.65215 207.7233 40.05020 208.2054 40.90976 208.6876 41.94704 209.1697 43.65133 209.6518 45.54813 210.1339 46.93545 210.6160 47.70025 211.0981 48.15659 211.5803 48.53493 212.0624 48.83355 212.5445 48.97892 213.0266 48.96087 213.5087 48.73905 213.9908 48.30764 214.4730 47.68840 214.9551 46.81066 215.4372 45.57162 215.9193 43.93945 216.4014 42.14395 216.8836 40.00881 217.3657 37.84698 217.8478 35.86367 218.3299 34.11862 218.8120 32.48909 219.2941 30.81713 219.7763 29.05669 220.2584 27.38977 220.7405 25.86115 221.2226 24.41675 221.7047 22.97644 222.1868 21.52703 222.6690 20.20006 223.1511 19.28903 223.6332 19.14658 224.1153 18.58791 224.5974 17.15541 225.0795 15.55593 225.5617 14.28391 226.0438 13.48157 226.5259 12.97245 227.0080 12.44128 227.4901 11.75197 227.9722 11.32108 228.4544 11.40888 228.9365 11.57219 229.4186 11.47206 229.9007 11.01446 230.3828 10.33126 230.8649 9.647072 231.3471 8.923420 231.8292 8.261951 232.3113 7.574623 232.7934 6.992504 233.2755 6.675682 233.7576 6.653362 234.2398 6.752903 234.7219 6.689938 235.2040 6.345421 235.6861 6.032639 236.1682 5.748650 236.6503 5.496193 237.1325 5.277359 237.6146 5.093700 238.0967 4.950829 238.5788 4.873272 239.0609 4.951843 239.5430 4.866268 240.0252 4.495720 240.5073 4.008095 240.9894 3.545940 241.4715 3.143402 241.9536 2.819714 242.4357 2.607944 242.9179 2.528477 243.4000 2.483284 243.8821 2.522186 244.3642 2.567596 244.8463 2.554424 245.3284 2.472736 245.8106 2.284428 246.2927 1.836185 246.7748 1.102196 247.2569 0.7143860 247.7390 1.160183 248.2211 1.828991 248.7033 1.886288 249.1854 1.144375 249.6675 0.2981800 250.1496 0.1381380 250.6317 0.5504800 251.1138 0.7919730 251.5960 0.5174450 252.0781 7.1621001E-02 252.5602 5.7953000E-02 253.0423 0.2188070 253.5244 0.5444530 254.0065 0.6003300 254.4887 0.4588170 254.9708 0.2934530 255.4529 9.9463999E-02 255.9350 7.5455002E-02 256.4171 0.1215290 256.8992 4.6770000E-03 257.3813 7.4345000E-02 257.8635 0.2167970 258.3456 0.6688310 258.8277 0.9355260 259.3098 0.8394890 259.7919 0.5513150 260.2740 0.2817760 260.7562 1.8250000E-02 261.2383 0.1714940 261.7204 0.2750470 262.2025 0.2730260 262.6846 9.8945998E-02 263.1667 0.3418200 263.6489 0.8711030 264.1310 1.256649 264.6131 1.492411 265.0952 1.610641 265.5773 1.501467 266.0594 1.328447 266.5416 1.257559 267.0237 1.357317 267.5058 1.506475 267.9879 1.545607 268.4700 1.460426 268.9521 1.328533 269.4343 1.164028 269.9164 0.9667190 270.3985 0.7072930 270.8806 0.3701020 271.3627 5.2878998E-02 271.8448 0.1127510 272.3270 0.1038090 272.8091 6.6276997E-02 273.2912 7.7877000E-02 273.7733 0.1681180 274.2554 2.7659999E-02 274.7375 0.3606490 275.2197 0.7280500 275.7018 0.7111090 276.1839 0.2276500 276.6660 0.1046030 277.1481 7.0473000E-02 277.6302 4.9896002E-02 278.1124 0.1400030 278.5945 0.1860280 279.0766 0.2228130 279.5587 0.3066180 280.0408 0.4535980 280.5229 0.5027430 281.0051 0.2013510 281.4872 1.6129000E-02 281.9693 0.1739200 282.4514 0.6368370 282.9335 1.235062 283.4156 1.920319 283.8978 2.702900 284.3799 3.081711 284.8620 2.618595 285.3441 2.165951 285.8262 1.991749 286.3083 2.056850 286.7905 2.232117 287.2726 2.434437 287.7547 2.665749 288.2368 2.949825 288.7189 3.395187 289.2010 3.760143 289.6832 3.957645 290.1653 4.039677 290.6474 4.051010 291.1295 3.983807 291.6116 3.919247 292.0938 4.235516 292.5759 5.447548 293.0580 6.289219 293.5401 6.280296 294.0222 5.897438 294.5043 5.647476 294.9865 5.754627 295.4686 6.132267 295.9507 6.587570 296.4328 7.183777 296.9149 7.745609 297.3970 8.216991 297.8792 8.668449 298.3613 9.192097 298.8434 9.808319 299.3255 10.40722 299.8076 10.77688 300.2897 10.75201 300.7719 10.87360 301.2540 11.11277 301.7361 11.51759 302.2182 12.19476 302.7003 13.12214 303.1824 14.11700 303.6646 14.95664 304.1467 15.58167 304.6288 16.25566 305.1109 16.88225 305.5930 17.64018 306.0751 18.66635 306.5573 19.92010 307.0394 21.23428 307.5215 22.43440 308.0036 23.50482 308.4857 24.79119 308.9678 26.36082 309.4500 28.09647 309.9321 30.07490 310.4142 32.19811 310.8963 34.29650 311.3784 36.23539 311.8605 38.04925 312.3427 39.98491 312.8248 42.54477 313.3069 44.62938 313.7890 45.96493 314.2711 46.74667 314.7532 47.23814 315.2354 47.55703 315.7175 47.65706 316.1996 47.41138 316.6817 46.56559 317.1638 45.80458 317.6459 45.06852 318.1281 44.52286 318.6102 44.29113 319.0923 44.41210 319.5744 44.88469 320.0565 45.76086 320.5386 47.22440 321.0208 48.65869 321.5029 49.82374 321.9850 51.09938 322.4671 52.78491 322.9492 54.89215 323.4313 57.16901 323.9135 59.28888 324.3956 61.10443 324.8777 63.47750 325.3598 66.93727 325.8419 70.47176 326.3240 73.68233 326.8062 76.65224 327.2883 79.76646 327.7704 83.43198 328.2525 87.58101 328.7346 91.08118 329.2167 93.27577 329.6989 95.52591 330.1810 98.16479 330.6631 101.0702 331.1452 104.0339 331.6273 106.9618 332.1094 109.8494 332.5916 112.6115 333.0737 114.9803 333.5558 117.7025 334.0379 120.7425 334.5200 124.2139 335.0021 128.1939 335.4843 132.7186 335.9664 137.7619 336.4485 143.2009 336.9306 148.9132 337.4127 155.4626 337.8948 163.2366 338.3770 171.5767 338.8591 179.9457 339.3412 188.4251 339.8233 197.5889 340.3055 208.1482 340.7876 220.1411 341.2697 232.7265 341.7518 246.1174 342.2339 259.8838 342.7160 274.0742 343.1982 288.5368 343.6803 303.1537 344.1624 318.2853 344.6445 333.4376 345.1266 346.2225 345.6087 356.9098 346.0909 364.4010 346.5730 369.0274 347.0551 370.6835 347.5372 369.2513 348.0193 364.6912 348.5014 356.9882 348.9836 345.6823 349.4657 330.1509 349.9478 313.2403 350.4299 294.5826 350.9120 275.4451 351.3941 256.4844 351.8763 237.8896 352.3584 220.1285 352.8405 203.7230 353.3226 188.6079 353.8047 174.9268 354.2868 163.1215 354.7690 152.4757 355.2511 142.4263 355.7332 132.9954 356.2153 124.5466 356.6974 117.3395 357.1795 111.2986 357.6617 106.2387 358.1438 102.5181 358.6259 99.17272 359.1080 95.46539 359.5901 91.77028 360.0722 88.69643 360.5544 86.47348 361.0365 84.92671 361.5186 83.93906 362.0007 83.59442 362.4828 83.25254 362.9649 82.37225 363.4471 81.53078 363.9292 81.44141 364.4113 82.29443 364.8934 83.43243 365.3755 84.37289 365.8576 85.15904 366.3398 86.05238 366.8219 87.14599 367.3040 88.30059 367.7861 89.40182 368.2682 90.47763 368.7503 91.52873 369.2325 92.63358 369.7146 93.64662 370.1967 94.40337 370.6788 94.93140 371.1609 95.00570 371.6430 94.42955 372.1252 93.22501 372.6073 91.49819 373.0894 89.01841 373.5715 86.21048 374.0536 83.27510 374.5357 80.26736 375.0179 77.45653 375.5000 75.20022 375.9821 73.07305 376.4642 69.99293 376.9463 65.64809 377.4284 61.21809 377.9106 56.96284 378.3927 52.96683 378.8748 49.42477 379.3569 46.40957 379.8390 43.68216 380.3211 40.92963 380.8033 38.12675 381.2854 35.48818 381.7675 33.07942 382.2496 30.81414 382.7317 28.59219 383.2138 26.42619 383.6960 24.44736 384.1781 22.76217 384.6602 21.35884 385.1423 19.95139 385.6244 18.27085 386.1065 16.86029 386.5887 16.07773 387.0708 15.65480 387.5529 15.13713 388.0350 14.32288 388.5171 13.31089 388.9992 12.30751 389.4814 11.18978 389.9635 10.31738 390.4456 9.782391 390.9277 9.403440 391.4098 9.101635 391.8919 8.839512 392.3741 8.529936 392.8562 8.080124 393.3383 7.473482 393.8204 6.826246 394.3025 6.002888 394.7846 5.281630 395.2668 4.766195 395.7489 4.419683 396.2310 4.168432 396.7131 3.972782 397.1952 3.828966 397.6773 3.741079 398.1595 3.867561 398.6416 3.771484 399.1237 3.157797 399.6058 2.471308 400.0879 2.138845 400.5700 2.238590 401.0522 2.458447 401.5343 2.379328 402.0164 1.921934 402.4985 1.645161 402.9806 1.784002 403.4627 1.906479 403.9449 1.705587 404.4270 1.327023 404.9091 1.194565 405.3912 1.759392 405.8733 2.665813 406.3554 2.672527 406.8376 1.334538 407.3197 0.2064610 407.8018 8.4132999E-02 408.2839 0.3995440 408.7660 0.6338860 409.2481 0.6708490 409.7303 0.5938970 410.2124 0.4457210 410.6945 0.2340110 411.1766 7.0317999E-02 411.6587 2.8135000E-02 412.1408 5.9578001E-02 412.6230 9.5830001E-03 413.1051 0.1114160 413.5872 0.2283000 414.0693 0.3847560 414.5514 0.4901890 415.0335 0.3461510 415.5157 8.1450999E-02 415.9978 0.5072900 416.4799 0.7860570 416.9620 0.9081710 417.4441 0.8824330 417.9262 0.5866070 418.4084 0.3054710 418.8905 0.2269610 419.3726 0.2890820 419.8547 0.3208200 420.3368 0.2516270 420.8189 0.1717570 421.3011 0.2412660 421.7832 0.5002140 422.2653 0.7273430 422.7474 0.9701100 423.2295 1.123999 423.7116 1.006321 424.1938 0.6573510 424.6759 0.4102250 425.1580 0.5742190 425.6401 1.107237 426.1222 1.216446 426.6043 0.4776080 427.0865 0.1226460 427.5686 0.2927740 428.0507 0.1937470 428.5328 3.7443001E-02 429.0149 9.2317998E-02 429.4970 0.1980670 429.9792 0.2947980 430.4613 0.4464280 430.9434 0.4386710 431.4255 4.1106999E-02 431.9076 0.2878760 432.3897 0.2121350 432.8719 0.1872920 433.3540 0.5706730 433.8361 0.6592640 434.3182 0.5014650 434.8003 0.4586220 435.2824 0.6515920 435.7646 0.7730060 436.2467 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