#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:33:43 +0300 (Thu, 24 May 2018) $ #$Revision: 893 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000371.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_1000371 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 R060099 _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 R060099.rod _rod_data_source.block 3500000 _rod_database.code 1000371 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 98.30884 0.0000000E+00 98.79095 0.7861630 99.27307 0.9668960 99.75519 0.6891330 100.2373 0.8902360 100.7194 1.599808 101.2015 2.025269 101.6837 1.629845 102.1658 1.011978 102.6479 0.6525650 103.1300 0.5038830 103.6121 0.3291090 104.0942 0.6232910 104.5764 1.433121 105.0585 1.852379 105.5406 1.824074 106.0227 1.770706 106.5048 2.434433 106.9869 2.137306 107.4691 1.993584 107.9512 2.625893 108.4333 3.407684 108.9154 3.776810 109.3975 3.251198 109.8796 1.601067 110.3618 0.5670850 110.8439 0.4533770 111.3260 0.7467040 111.8081 1.561676 112.2902 2.668564 112.7723 3.532051 113.2544 3.307312 113.7366 0.9641650 114.2187 0.5068660 114.7008 0.6214370 115.1829 0.1842500 115.6650 0.1139450 116.1471 2.6749000E-02 116.6293 0.2799220 117.1114 0.4259030 117.5935 0.3853070 118.0756 0.2736740 118.5577 3.7407000E-02 119.0398 0.2572250 119.5220 0.4378360 120.0041 0.3738020 120.4862 0.1886670 120.9683 0.1402970 121.4504 0.2009890 121.9325 0.4298550 122.4147 1.066742 122.8968 2.173813 123.3789 2.923721 123.8610 2.479408 124.3431 1.584396 124.8252 0.9038160 125.3074 0.6550600 125.7895 0.7142940 126.2716 0.8149570 126.7537 0.8655320 127.2358 1.149323 127.7179 1.928871 128.2001 2.913940 128.6822 3.731377 129.1643 4.131111 129.6464 4.145836 130.1285 4.174156 130.6107 4.233002 131.0928 4.291054 131.5749 4.276649 132.0570 4.246826 132.5391 4.332382 133.0212 4.664658 133.5034 5.300552 133.9855 5.806587 134.4676 6.011215 134.9497 6.250893 135.4318 6.717682 135.9139 7.425743 136.3960 8.274918 136.8782 9.203903 137.3603 10.26586 137.8424 11.03421 138.3245 11.25027 138.8066 11.24802 139.2887 11.39426 139.7709 11.76463 140.2530 12.29340 140.7351 12.97686 141.2172 13.79557 141.6993 14.53970 142.1814 15.02686 142.6636 15.33885 143.1457 15.81299 143.6278 16.67548 144.1099 17.53456 144.5920 17.96988 145.0741 17.98911 145.5563 18.09249 146.0384 18.77039 146.5205 20.08683 147.0026 21.41587 147.4847 22.65300 147.9668 23.87586 148.4490 25.16214 148.9311 26.51312 149.4132 27.83727 149.8953 28.96765 150.3774 29.77413 150.8595 30.65584 151.3417 31.62578 151.8238 32.67440 152.3059 33.77366 152.7880 34.90877 153.2701 36.12781 153.7522 37.54086 154.2344 39.69926 154.7165 41.39374 155.1986 42.19326 155.6807 42.61186 156.1628 43.46319 156.6449 44.92034 157.1271 46.82224 157.6092 48.52025 158.0913 50.08479 158.5734 51.43837 159.0555 52.38326 159.5376 53.06720 160.0198 53.89272 160.5019 55.11929 160.9840 56.64383 161.4661 57.99109 161.9482 58.77911 162.4303 59.79739 162.9125 62.04517 163.3946 65.44450 163.8767 68.04609 164.3588 67.99091 164.8409 66.54247 165.3230 65.84650 165.8052 66.41357 166.2873 67.74496 166.7694 69.46137 167.2515 71.87487 167.7336 73.56782 168.2157 73.65984 168.6979 72.76035 169.1800 71.56041 169.6621 70.59055 170.1442 69.32674 170.6263 66.10213 171.1084 59.58386 171.5906 53.09774 172.0727 47.59191 172.5548 42.80228 173.0369 38.26579 173.5190 33.62610 174.0011 28.94788 174.4833 24.95082 174.9654 22.10937 175.4475 19.58208 175.9296 17.25989 176.4117 15.13982 176.8938 13.22775 177.3760 11.54768 177.8581 10.10267 178.3402 8.643097 178.8223 6.907646 179.3044 5.413399 179.7865 4.468674 180.2687 3.965233 180.7508 3.546440 181.2329 2.888496 181.7150 1.946091 182.1971 1.354744 182.6792 1.281555 183.1614 1.362984 183.6435 1.367889 184.1256 1.298599 184.6077 1.355286 185.0898 1.780457 185.5719 2.599899 186.0541 3.166962 186.5362 3.208214 187.0183 3.137108 187.5004 3.290024 187.9825 3.699753 188.4646 4.343475 188.9468 5.420670 189.4289 6.801315 189.9110 7.847572 190.3931 8.082909 190.8752 8.024620 191.3573 8.577538 191.8395 10.01615 192.3216 11.47195 192.8037 12.02496 193.2858 12.05299 193.7679 12.44232 194.2500 13.77439 194.7322 15.79037 195.2143 17.75648 195.6964 19.90906 196.1785 21.55417 196.6606 21.99404 197.1427 21.70721 197.6249 21.75425 198.1070 23.03962 198.5891 25.40663 199.0712 27.22837 199.5533 27.79657 200.0354 28.65624 200.5176 30.51146 200.9997 33.07251 201.4818 35.68953 201.9639 37.96918 202.4460 39.93480 202.9281 41.51390 203.4103 42.13509 203.8924 42.92586 204.3745 44.24760 204.8566 45.98816 205.3387 47.81438 205.8208 49.51761 206.3030 51.13411 206.7851 52.70496 207.2672 54.38541 207.7493 55.84933 208.2314 56.90496 208.7135 57.62250 209.1957 58.19767 209.6778 58.74483 210.1599 59.20335 210.6420 59.79448 211.1241 61.01843 211.6062 61.97229 212.0884 62.20672 212.5705 61.71294 213.0526 60.70956 213.5347 59.25423 214.0168 57.21782 214.4989 55.53680 214.9811 54.53401 215.4632 53.63715 215.9453 52.51217 216.4274 51.10605 216.9095 49.53175 217.3916 47.92549 217.8737 46.25473 218.3559 44.30894 218.8380 41.83000 219.3201 39.23653 219.8022 36.82314 220.2843 34.61259 220.7664 32.60611 221.2486 30.81133 221.7307 29.23014 222.2128 27.91480 222.6949 27.19504 223.1770 26.57709 223.6591 25.46134 224.1413 23.77641 224.6234 21.97507 225.1055 20.24966 225.5876 18.65133 226.0697 17.31925 226.5518 16.28565 227.0340 15.54536 227.5161 15.19446 227.9982 15.35811 228.4803 15.47218 228.9624 15.09109 229.4445 14.48660 229.9267 14.02164 230.4088 13.93345 230.8909 13.97298 231.3730 13.65558 231.8551 12.89314 232.3372 11.98505 232.8194 10.82443 233.3015 9.667191 233.7836 8.831970 234.2657 8.483208 234.7478 8.476768 235.2299 8.540733 235.7121 8.819611 236.1942 8.859314 236.6763 8.407738 237.1584 7.739685 237.6405 7.137123 238.1227 6.722252 238.6048 6.424545 239.0869 6.051094 239.5690 5.480591 240.0511 5.054863 240.5332 4.924339 241.0154 4.907204 241.4975 4.794876 241.9796 4.495148 242.4617 4.137718 242.9438 4.086670 243.4259 4.744713 243.9081 5.061913 244.3902 4.942764 244.8723 4.464958 245.3544 3.517220 245.8365 2.077332 246.3186 0.5560070 246.8008 8.1261002E-02 247.2829 1.065163 247.7650 1.843254 248.2471 1.909515 248.7292 1.717461 249.2113 1.733070 249.6935 2.104172 250.1756 2.572372 250.6577 2.622551 251.1398 1.832253 251.6219 1.207436 252.1040 0.7999190 252.5862 0.5247040 253.0683 0.3116990 253.5504 0.1405720 254.0325 3.1883001E-02 254.5146 2.9587001E-02 254.9967 0.2620850 255.4789 0.3578640 255.9610 0.3469470 256.4431 0.1881480 256.9252 0.2957990 257.4073 1.112373 257.8894 1.866631 258.3716 1.990929 258.8537 1.111229 259.3358 0.5466080 259.8179 0.3280110 260.3000 0.4000400 260.7821 0.8992230 261.2643 1.807983 261.7464 2.613647 262.2285 2.692169 262.7106 1.818039 263.1927 1.268318 263.6748 1.335815 264.1570 1.561668 264.6391 1.525650 265.1212 1.194138 265.6033 0.8800960 266.0854 0.9453580 266.5675 1.402657 267.0497 1.499702 267.5318 0.9050140 268.0139 0.1633220 268.4960 0.3731000 268.9781 0.6704640 269.4602 0.6825790 269.9424 0.2125630 270.4245 0.6193080 270.9066 0.9858090 271.3887 0.3443910 271.8708 0.3724060 272.3529 0.3449940 272.8351 0.3728560 273.3172 1.036087 273.7993 1.201378 274.2814 0.9537120 274.7635 0.6912310 275.2456 0.4059450 275.7278 0.1240460 276.2099 0.1218870 276.6920 0.3387220 277.1741 0.5908580 277.6562 0.9433980 278.1383 1.324142 278.6205 1.552719 279.1026 1.499100 279.5847 1.577400 280.0668 2.379318 280.5489 3.709747 281.0310 4.284813 281.5132 3.201286 281.9953 1.604790 282.4774 1.217514 282.9595 2.230965 283.4416 3.286453 283.9237 3.419556 284.4059 2.870201 284.8880 2.682175 285.3701 3.251869 285.8522 4.068604 286.3343 4.557182 286.8164 4.735878 287.2986 4.960503 287.7807 5.462502 288.2628 6.165825 288.7449 6.842995 289.2270 7.524078 289.7091 8.058571 290.1913 8.188850 290.6734 8.041885 291.1555 8.097725 291.6376 8.668808 292.1197 9.589569 292.6018 10.52962 293.0840 11.54623 293.5661 12.39249 294.0482 12.73267 294.5303 12.80708 295.0124 13.06377 295.4945 13.74131 295.9767 14.66519 296.4588 15.56603 296.9409 16.47726 297.4230 17.25024 297.9051 17.59602 298.3872 17.82860 298.8694 18.32883 299.3515 19.23396 299.8336 20.39799 300.3157 21.74341 300.7978 23.34833 301.2799 24.69927 301.7621 25.25031 302.2442 25.63911 302.7263 26.46217 303.2084 27.86790 303.6905 29.46700 304.1726 30.89246 304.6548 32.11888 305.1369 33.31750 305.6190 34.13661 306.1011 35.26696 306.5832 37.40149 307.0653 40.54939 307.5475 43.78432 308.0296 46.35585 308.5117 48.30889 308.9938 50.21735 309.4759 51.98234 309.9580 53.92836 310.4402 56.27379 310.9223 58.95798 311.4044 61.75162 311.8865 64.77107 312.3686 67.83538 312.8507 70.09283 313.3329 71.08742 313.8150 71.99780 314.2971 73.61566 314.7792 75.58051 315.2613 77.24969 315.7434 78.28899 316.2256 78.93662 316.7077 79.70877 317.1898 80.67623 317.6719 81.49572 318.1540 81.50397 318.6361 81.44672 319.1183 82.24709 319.6004 84.34129 320.0825 87.00693 320.5646 89.06057 321.0467 90.23804 321.5288 92.32093 322.0110 96.64899 322.4931 101.6922 322.9752 106.2557 323.4573 110.1261 323.9394 113.9542 324.4215 118.3048 324.9037 123.1649 325.3858 128.3157 325.8679 133.7196 326.3500 139.4039 326.8321 145.5211 327.3142 151.9965 327.7964 158.3384 328.2785 164.0233 328.7606 169.2270 329.2427 174.8765 329.7248 181.1175 330.2069 187.5690 330.6891 194.2348 331.1712 200.8932 331.6533 207.1259 332.1354 212.5279 332.6175 217.5166 333.0996 222.7981 333.5818 228.2688 334.0639 234.4471 334.5460 242.1736 335.0281 250.5410 335.5102 258.4821 335.9923 265.6083 336.4745 272.6154 336.9566 280.1583 337.4387 288.1745 337.9208 297.3019 338.4029 308.3969 338.8850 320.3212 339.3671 331.8351 339.8492 342.8553 340.3314 354.0170 340.8135 365.6084 341.2956 377.7495 341.7777 390.7454 342.2598 405.2620 342.7419 419.7722 343.2241 433.2260 343.7062 445.7036 344.1883 457.1593 344.6704 468.0091 345.1525 477.7682 345.6346 485.5684 346.1168 491.5789 346.5989 495.0710 347.0810 495.3260 347.5631 492.5913 348.0452 486.6179 348.5273 476.9045 349.0095 464.3486 349.4916 449.5922 349.9737 432.6802 350.4558 414.3356 350.9379 394.3533 351.4200 373.3974 351.9022 352.5222 352.3843 331.6847 352.8664 311.7089 353.3485 292.9079 353.8306 275.2952 354.3127 259.2430 354.7949 244.8882 355.2770 232.1409 355.7591 220.9256 356.2412 211.1790 356.7233 201.9039 357.2054 192.3106 357.6876 183.1102 358.1697 175.4733 358.6518 169.6142 359.1339 164.9972 359.6160 161.4949 360.0981 158.9339 360.5803 156.5711 361.0624 154.1363 361.5445 151.9529 362.0266 150.4637 362.5087 149.6310 362.9908 148.9074 363.4730 147.9157 363.9551 146.8643 364.4372 146.3657 364.9193 146.6649 365.4014 146.9474 365.8835 146.8774 366.3657 146.5654 366.8478 146.1531 367.3299 145.6533 367.8120 145.2372 368.2941 145.2820 368.7762 145.9994 369.2584 146.1795 369.7405 145.6155 370.2226 144.4671 370.7047 142.8353 371.1868 140.7450 371.6689 138.2853 372.1511 135.4641 372.6332 132.2552 373.1153 129.1454 373.5974 126.7494 374.0795 123.8232 374.5616 119.5185 375.0438 114.1844 375.5259 108.6368 376.0080 103.3203 376.4901 98.19704 376.9722 93.17319 377.4543 88.15260 377.9365 83.36345 378.4186 78.75098 378.9007 74.41021 379.3828 70.65974 379.8649 67.53260 380.3470 64.45890 380.8292 60.58556 381.3113 55.39445 381.7934 50.92021 382.2755 47.44817 382.7576 44.33440 383.2397 41.23026 383.7219 38.14558 384.2040 35.32034 384.6861 32.96341 385.1682 31.04995 385.6503 29.26281 386.1324 28.14769 386.6146 26.54740 387.0967 23.56827 387.5788 20.23502 388.0609 17.95174 388.5430 17.31891 389.0251 17.55315 389.5073 17.05674 389.9894 15.42336 390.4715 13.87988 390.9536 12.36296 391.4357 11.04039 391.9178 10.06023 392.4000 9.406883 392.8821 8.912262 393.3642 8.447105 393.8463 8.012878 394.3284 7.505287 394.8105 6.831566 395.2927 6.182877 395.7748 5.636528 396.2569 5.156929 396.7390 4.653191 397.2211 4.049187 397.7032 3.463707 398.1854 3.211014 398.6675 3.418144 399.1496 3.570793 399.6317 3.537796 400.1138 3.386826 400.5959 3.173386 401.0781 2.906326 401.5602 2.517311 402.0423 1.878510 402.5244 1.019737 403.0065 0.2109300 403.4886 0.7043990 403.9708 1.258614 404.4529 0.8952180 404.9350 7.4882999E-02 405.4171 0.7751460 405.8992 0.7013700 406.3813 0.2065660 406.8635 0.2531510 407.3456 0.7028430 407.8277 0.8578110 408.3098 0.2047350 408.7919 0.6426930 409.2740 0.5475460 409.7562 0.9809880 410.2383 2.323677 410.7204 2.267105 411.2025 1.237396 411.6846 0.4920810 412.1667 0.3772280 412.6489 0.5254970 413.1310 0.5025940 413.6131 0.3145070 414.0952 0.1864700 414.5773 6.0532000E-02 415.0594 7.5714000E-02 415.5416 0.4912340 416.0237 1.255669 416.5058 1.922684 416.9879 2.232071 417.4700 2.189476 417.9521 1.837677 418.4343 0.6566930 418.9164 0.1620790 419.3985 0.1281510 419.8806 0.4152600 420.3627 1.078575 420.8448 1.732338 421.3270 2.198631 421.8091 2.192886 422.2912 1.538177 422.7733 0.8687820 423.2554 3.6109999E-02 423.7375 0.7656250 424.2197 0.9610520 424.7018 0.7340090 425.1839 0.4701540 425.6660 0.4396210 426.1481 0.6178970 426.6302 0.8412860 427.1124 1.067566 427.5945 1.401932 428.0766 2.102844 428.5587 2.792526 429.0408 3.030281 429.5229 2.706482 430.0051 2.169518 430.4872 1.833611 430.9693 1.641983 431.4514 1.892204 431.9335 3.515198 432.4156 4.760674 432.8978 4.594650 433.3799 3.449631 433.8620 2.508858 434.3441 2.595993 434.8262 3.322708 435.3083 3.522583 435.7905 2.974731 436.2726 2.509674 436.7547 2.392799 437.2368 2.510323 437.7189 2.857323 438.2010 3.451759 438.6832 4.003632 439.1653 4.236649 439.6474 4.200424 440.1295 4.190140 440.6116 4.323639 441.0938 4.342926 441.5759 3.843582 442.0580 3.018097 442.5401 2.481125 443.0222 2.503593 443.5043 2.823357 443.9865 3.292351 444.4686 3.877670 444.9507 4.322571 445.4328 4.499290 445.9149 4.465813 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