#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:59:16 +0300 (Thu, 24 May 2018) $ #$Revision: 843 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000330.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_1000330 loop_ _publ_author_name 'Redhammer, G. J.' 'Amthauer, G.' 'Roth, G.' 'Tippelt, G.' 'Lottermoser, W.' _publ_section_title ; Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid solution Locality: synthetic Sample: Hd21, T = 298 K ; _journal_name_full 'American Mineralogist' _journal_page_first 1271 _journal_page_last 1292 _journal_paper_doi 10.2138/am.2006.2173 _journal_volume 91 _journal_year 2006 _chemical_compound_source R120144 _chemical_formula_sum 'Ca Fe O6 Si2' _chemical_name_mineral Hedenbergite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.775 _cell_angle_gamma 90 _cell_length_a 9.8450 _cell_length_b 9.0293 _cell_length_c 5.2450 _cell_volume 450.830 _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 3.655 _cod_original_formula_sum 'Ca Fe Si2 O6' _cod_database_code 9010072 _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 R120144.rod _rod_data_source.block 3500000 _rod_database.code 1000330 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 9010072 COD http://www.crystallography.net/cod/9010072.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 168.4288 0.0000000E+00 168.9109 9.4071001E-02 169.3930 2.0847000E-02 169.8751 0.1732030 170.3572 0.4533920 170.8394 0.3080660 171.3215 5.4306000E-02 171.8036 0.1035360 172.2857 8.4976003E-02 172.7678 6.9582000E-02 173.2499 0.3464060 173.7321 0.7582050 174.2142 1.206852 174.6963 1.626522 175.1784 2.026792 175.6605 2.434666 176.1426 2.735450 176.6248 3.088785 177.1069 3.726489 177.5890 4.694656 178.0711 5.860851 178.5532 7.141537 179.0353 8.525489 179.5175 9.922433 179.9996 11.50598 180.4817 13.04307 180.9638 14.12257 181.4459 14.69022 181.9280 14.80582 182.4102 14.30886 182.8923 13.30739 183.3744 12.42998 183.8565 12.01865 184.3386 12.04253 184.8207 12.39442 185.3029 13.02346 185.7850 14.05530 186.2671 15.65754 186.7492 17.83258 187.2313 20.67659 187.7134 24.14472 188.1956 28.31644 188.6777 33.42636 189.1598 39.64455 189.6419 46.74620 190.1240 54.45237 190.6061 62.88667 191.0883 71.44096 191.5704 80.67342 192.0525 90.34369 192.5346 97.38233 193.0167 101.5364 193.4988 102.4557 193.9810 98.20324 194.4631 88.40982 194.9452 76.90234 195.4273 65.52005 195.9094 54.26752 196.3915 44.79914 196.8737 37.55199 197.3558 32.19851 197.8379 27.63211 198.3200 23.87005 198.8021 20.80701 199.2842 18.50696 199.7664 16.96468 200.2485 15.68886 200.7306 14.59839 201.2127 13.75713 201.6948 13.17113 202.1769 12.85208 202.6591 12.65798 203.1412 12.42034 203.6233 12.17258 204.1054 12.16331 204.5875 12.44576 205.0696 13.01825 205.5518 13.70393 206.0339 14.43249 206.5160 15.26964 206.9981 16.33089 207.4802 17.60244 207.9623 19.00937 208.4445 20.40376 208.9266 21.82893 209.4087 24.07192 209.8908 27.20735 210.3729 30.89260 210.8550 34.92498 211.3372 39.38845 211.8193 43.84861 212.3014 48.40169 212.7835 53.01785 213.2656 56.75050 213.7477 59.77449 214.2299 61.71233 214.7120 62.20071 215.1941 61.40954 215.6762 58.71826 216.1583 53.46880 216.6404 45.54009 217.1226 38.31229 217.6047 31.68942 218.0868 25.85644 218.5689 20.96154 219.0510 17.04397 219.5331 13.92494 220.0153 11.62042 220.4974 10.18510 220.9795 8.849678 221.4616 7.559744 221.9437 6.410769 222.4258 5.529539 222.9080 5.037107 223.3901 4.560000 223.8722 3.985498 224.3543 3.278679 224.8364 2.733352 225.3185 2.397752 225.8007 2.182101 226.2828 2.001003 226.7649 1.847464 227.2470 1.677505 227.7291 1.481453 228.2112 1.251904 228.6934 1.014649 229.1755 0.7427460 229.6576 0.4820040 230.1397 0.3095500 230.6218 0.2570860 231.1039 0.2328360 231.5861 0.2306930 232.0682 0.2655040 232.5503 0.2165060 233.0324 3.4205999E-02 233.5145 0.1891980 233.9966 0.3379890 234.4788 0.3804290 234.9609 0.4037180 235.4430 0.4319680 235.9251 0.4700310 236.4072 0.4731500 236.8893 0.4031550 237.3715 0.3296380 237.8536 0.3484090 238.3357 0.5269830 238.8178 0.6790280 239.2999 0.7479630 239.7820 0.7189840 240.2642 0.7197510 240.7463 0.7612360 241.2284 0.8234460 241.7105 0.8885610 242.1926 0.9834140 242.6747 1.031443 243.1569 0.9961850 243.6390 0.8606580 244.1211 0.7835090 244.6032 0.7901540 245.0853 0.8313020 245.5674 0.8540150 246.0496 0.8665090 246.5317 0.8444990 247.0138 0.7751700 247.4959 0.6533040 247.9780 0.5306710 248.4601 0.3786630 248.9423 0.2514290 249.4244 0.2228220 249.9065 0.3684020 250.3886 0.4618260 250.8707 0.4420090 251.3528 0.3043290 251.8350 0.1708620 252.3171 2.5328999E-02 252.7992 9.6533000E-02 253.2813 0.1366540 253.7634 8.1399996E-03 254.2455 1.3579000E-02 254.7277 0.1534520 255.2098 0.5140340 255.6919 0.8221180 256.1740 1.012324 256.6561 1.230510 257.1382 1.619566 257.6204 2.239376 258.1025 2.884367 258.5846 3.465569 259.0667 3.998116 259.5488 4.794274 260.0309 5.877677 260.5131 7.163307 260.9952 8.562956 261.4773 10.09042 261.9594 11.73728 262.4415 13.57151 262.9236 15.56433 263.4058 17.27732 263.8879 18.81383 264.3700 19.92930 264.8521 20.52620 265.3342 20.69598 265.8163 19.97102 266.2985 18.02321 266.7806 15.10616 267.2627 12.55412 267.7448 10.37309 268.2269 8.579547 268.7090 7.241337 269.1912 6.424157 269.6733 5.726143 270.1554 5.085428 270.6375 4.528239 271.1196 4.199873 271.6017 4.138692 272.0839 4.198939 272.5660 4.293429 273.0481 4.422554 273.5302 4.591634 274.0123 4.821054 274.4944 5.080555 274.9766 5.273834 275.4587 5.381801 275.9408 5.496872 276.4229 5.713038 276.9050 6.052559 277.3871 6.223253 277.8693 6.174829 278.3514 5.981731 278.8335 5.802022 279.3156 5.638801 279.7977 5.463795 280.2798 5.269600 280.7620 5.057686 281.2441 4.779279 281.7262 4.405672 282.2083 4.011990 282.6904 3.712020 283.1725 3.504148 283.6547 3.409463 284.1368 3.454145 284.6189 3.631130 285.1010 3.872921 285.5831 4.182141 286.0652 4.543976 286.5474 4.880438 287.0295 5.195841 287.5116 5.709435 287.9937 6.585388 288.4758 7.777985 288.9579 8.911398 289.4401 9.973115 289.9222 11.10407 290.4043 12.47563 290.8864 14.06655 291.3685 15.77117 291.8506 17.60238 292.3328 19.52054 292.8149 21.45105 293.2970 23.43425 293.7791 25.07953 294.2612 25.96312 294.7433 26.16136 295.2255 25.92331 295.7076 25.30022 296.1897 24.28997 296.6718 22.80564 297.1539 20.86847 297.6360 18.83732 298.1182 16.92697 298.6003 15.15810 299.0824 13.52835 299.5645 11.97811 300.0466 10.62849 300.5287 9.638618 301.0109 9.008414 301.4930 8.690618 301.9751 8.723942 302.4572 9.026013 302.9393 9.464375 303.4214 10.02230 303.9036 10.70271 304.3857 11.48217 304.8678 12.37875 305.3499 13.47707 305.8320 14.76897 306.3141 16.30775 306.7963 18.17549 307.2784 20.47816 307.7605 22.86942 308.2426 25.05386 308.7247 27.12256 309.2068 29.28549 309.6890 32.09716 310.1711 34.79023 310.6532 36.68349 311.1353 37.66901 311.6174 37.99926 312.0995 37.86277 312.5817 37.16045 313.0638 35.73883 313.5459 33.06389 314.0280 29.98728 314.5101 26.97003 314.9922 24.05889 315.4744 21.16917 315.9565 18.09870 316.4386 15.09854 316.9207 12.49178 317.4028 10.40913 317.8849 8.678596 318.3671 7.292364 318.8492 6.227062 319.3313 5.332016 319.8134 4.553589 320.2955 3.921715 320.7776 3.467731 321.2598 3.323912 321.7419 3.216919 322.2240 2.999454 322.7061 2.729681 323.1882 2.713308 323.6703 3.219906 324.1525 3.851547 324.6346 4.383045 325.1167 4.658844 325.5988 5.019341 326.0809 5.432875 326.5630 5.946287 327.0452 6.691282 327.5273 7.848658 328.0094 9.081656 328.4915 10.27045 328.9736 11.32796 329.4557 12.50255 329.9379 13.73368 330.4200 15.10793 330.9021 16.74743 331.3842 18.77891 331.8663 20.91764 332.3484 23.04959 332.8306 25.06744 333.3127 27.50248 333.7948 30.32076 334.2769 33.60047 334.7590 37.41371 335.2411 41.90763 335.7233 46.66643 336.2054 51.52745 336.6875 56.55069 337.1696 62.06599 337.6517 68.20195 338.1339 74.56247 338.6160 80.75082 339.0981 86.77715 339.5802 92.81097 340.0623 98.94326 340.5444 105.0642 341.0266 110.5866 341.5087 115.6617 341.9908 119.7884 342.4729 122.5018 342.9550 123.7844 343.4371 124.8111 343.9193 125.6397 344.4014 126.2864 344.8835 126.9124 345.3656 127.5140 345.8477 127.5280 346.3298 127.1345 346.8120 126.0270 347.2941 122.7887 347.7762 117.2607 348.2583 110.1433 348.7404 101.7814 349.2225 92.38340 349.7047 82.79615 350.1868 72.73933 350.6689 63.00104 351.1510 54.91182 351.6331 48.49672 352.1152 43.05763 352.5974 38.15272 353.0795 33.79487 353.5616 30.00855 354.0437 26.79910 354.5258 24.17458 355.0079 22.23327 355.4901 20.91385 355.9722 19.89033 356.4543 18.96356 356.9364 18.23873 357.4185 17.81488 357.9006 17.73101 358.3828 17.88095 358.8649 18.17554 359.3470 18.65116 359.8291 19.38889 360.3112 20.41771 360.7933 21.72916 361.2755 23.35287 361.7576 25.31238 362.2397 27.46994 362.7218 29.69518 363.2039 32.10750 363.6860 34.84719 364.1682 38.09635 364.6503 41.57254 365.1324 45.18485 365.6145 48.94613 366.0966 52.68241 366.5787 56.80635 367.0609 60.61662 367.5430 63.66833 368.0251 66.47340 368.5072 67.88168 368.9893 67.48259 369.4714 65.57596 369.9536 63.09294 370.4357 59.91316 370.9178 56.28022 371.3999 52.20239 371.8820 47.19316 372.3641 42.89940 372.8463 39.46852 373.3284 36.69756 373.8105 34.25027 374.2926 32.09089 374.7747 30.33525 375.2568 29.00176 375.7390 28.08606 376.2211 27.59201 376.7032 27.59073 377.1853 27.86798 377.6674 28.13291 378.1495 28.32635 378.6317 28.99422 379.1138 30.31731 379.5959 32.15373 380.0780 34.13124 380.5601 36.24090 381.0422 38.46833 381.5244 40.76501 382.0065 43.17177 382.4886 45.83594 382.9707 48.85898 383.4528 51.95343 383.9349 54.89310 384.4171 57.64658 384.8992 60.01569 385.3813 62.18936 385.8634 63.86409 386.3455 64.55923 386.8276 64.25146 387.3098 63.10524 387.7919 61.09973 388.2740 58.34491 388.7561 55.05515 389.2382 51.00481 389.7203 46.70801 390.2025 42.48025 390.6846 38.37459 391.1667 34.54562 391.6488 31.11108 392.1309 28.02280 392.6130 25.25063 393.0952 22.89301 393.5773 20.70004 394.0594 18.56132 394.5415 16.53921 395.0236 14.74903 395.5057 13.27788 395.9879 11.99991 396.4700 10.88250 396.9521 9.931993 397.4342 9.081281 397.9163 8.377837 398.3984 7.741870 398.8806 7.100502 399.3627 6.423126 399.8448 5.768917 400.3269 5.114913 400.8090 4.472977 401.2911 3.962551 401.7733 3.655744 402.2554 3.389260 402.7375 3.070666 403.2196 2.644402 403.7017 2.310449 404.1838 2.108026 404.6660 1.973007 405.1481 1.788351 405.6302 1.539747 406.1123 1.287807 406.5944 1.034878 407.0765 0.7841400 407.5587 0.6434760 408.0408 0.6306360 408.5229 0.6550000 409.0050 0.6312300 409.4871 0.5609910 409.9692 0.4636620 410.4514 0.3308320 410.9335 0.1859850 411.4156 8.1141002E-02 411.8977 1.4746000E-02 412.3798 4.7371998E-02 412.8619 0.1201120 413.3441 0.2041630 413.8262 0.3118620 414.3083 0.4526140 414.7904 0.5790520 415.2725 0.6549210 415.7546 0.6833700 416.2368 0.6738260 416.7189 0.5916080 417.2010 0.4997670 417.6831 0.4376410 418.1652 0.4072140 418.6473 0.4186030 419.1295 0.5220520 419.6116 0.6473980 420.0937 0.7278290 420.5758 0.7122850 421.0579 0.7032030 421.5400 0.7567730 422.0222 0.8426880 422.5043 0.8888410 422.9864 0.8601400 423.4685 0.8039710 423.9506 0.7275380 424.4327 0.6128740 424.9149 0.5427180 425.3970 0.5601110 425.8791 0.6006090 426.3612 0.5971950 426.8433 0.4930910 427.3254 0.4378960 427.8076 0.4766180 428.2897 0.5910820 428.7718 0.6459960 429.2539 0.6272970 429.7360 0.5765460 430.2181 0.5082870 430.7003 0.4156820 431.1824 0.3541820 431.6645 0.3329430 432.1466 0.3317060 432.6287 0.3095680 433.1108 0.2655710 433.5930 0.2478740 434.0751 0.3075160 434.5572 0.4032290 435.0393 0.3741460 435.5214 0.2173600 436.0035 5.3031001E-02 436.4857 7.6600001E-04 436.9678 2.3443000E-02 437.4499 2.9465999E-02 437.9320 6.8359999E-03 438.4141 5.5137999E-02 438.8962 7.9334997E-02 439.3784 8.7564997E-02 439.8605 0.1037450 440.3426 0.1619520 440.8247 0.2200090 441.3068 0.2291550 441.7889 0.1796330 442.2711 0.1548200 442.7532 0.2469990 443.2353 0.3650570 443.7174 0.4143630 444.1995 0.2911250 444.6816 0.1769910 445.1638 0.1240170 445.6459 0.1232600 446.1280 0.1283970 446.6101 0.1053470 447.0922 0.1095600 447.5743 0.1739430 448.0565 0.3376770 448.5386 0.4599870 449.0207 0.5150430 449.5028 0.5443430 449.9849 0.6047830 450.4670 0.7231960 450.9492 0.8113100 451.4313 0.8363670 451.9134 0.8111410 452.3955 0.8314690 452.8776 0.9059480 453.3597 0.9951550 453.8419 1.072736 454.3240 1.138529 454.8061 1.202345 455.2882 1.255678 455.7703 1.330354 456.2524 1.499670 456.7346 1.749164 457.2167 1.965236 457.6988 2.050530 458.1809 2.096883 458.6630 2.294207 459.1451 2.631480 459.6273 2.960623 460.1094 3.108490 460.5915 3.199204 461.0736 3.409198 461.5557 3.839242 462.0378 4.261970 462.5200 4.522108 463.0021 4.671984 463.4842 4.807763 463.9663 5.009605 464.4484 5.170090 464.9305 5.228680 465.4127 5.179550 465.8948 5.096738 466.3769 5.012597 466.8590 4.889798 467.3411 4.701121 467.8232 4.330712 468.3054 4.042749 468.7875 3.890253 469.2696 3.819566 469.7517 3.699384 470.2338 3.520417 470.7159 3.304330 471.1981 3.029991 471.6802 2.688591 472.1623 2.476340 472.6444 2.423919 473.1265 2.424589 473.6086 2.381075 474.0908 2.296347 474.5729 2.208234 475.0550 2.117302 475.5371 2.034005 476.0192 1.979108 476.5013 1.948792 476.9835 1.928163 477.4656 1.941894 477.9477 1.952802 478.4298 1.869659 478.9119 1.684496 479.3940 1.540980 479.8762 1.575182 480.3583 1.714952 480.8404 1.870424 481.3225 2.054325 481.8046 2.201088 482.2867 2.220061 482.7689 2.170729 483.2510 2.207756 483.7331 2.432462 484.2152 2.714333 484.6973 3.017874 485.1794 3.351602 485.6616 3.631268 486.1437 3.778173 486.6258 3.908073 487.1079 4.107242 487.5900 4.347628 488.0721 4.719570 488.5543 5.247264 489.0364 5.904737 489.5185 6.626410 490.0006 7.412706 490.4827 8.233795 490.9648 9.013007 491.4470 9.765956 491.9291 10.82228 492.4112 12.19999 492.8933 13.76613 493.3754 15.32367 493.8575 16.93642 494.3397 18.90483 494.8218 21.37654 495.3039 24.03082 495.7860 26.43321 496.2681 28.62295 496.7502 30.71972 497.2324 33.15994 497.7145 35.32811 498.1966 36.70203 498.6787 37.26349 499.1608 37.10812 499.6429 36.22412 500.1251 34.68506 500.6072 32.50948 501.0893 29.24859 501.5714 26.00817 502.0535 22.85657 502.5356 19.87644 503.0178 17.24084 503.4999 14.97276 503.9820 13.00016 504.4641 11.32577 504.9462 9.948545 505.4283 8.859772 505.9105 8.160620 506.3926 7.610154 506.8747 7.029075 507.3568 6.404757 507.8389 5.843200 508.3210 5.362996 508.8032 4.951260 509.2853 4.591605 509.7674 4.283969 510.2495 4.032787 510.7316 3.848584 511.2137 3.715625 511.6959 3.600211 512.1780 3.503469 512.6601 3.429047 513.1422 3.411128 513.6243 3.404780 514.1064 3.326523 514.5886 3.121660 515.0707 2.992706 515.5528 3.140521 516.0349 3.424629 516.5170 3.644104 516.9991 3.635477 517.4813 3.653802 517.9634 3.805915 518.4455 4.075131 518.9276 4.311484 519.4097 4.431430 519.8918 4.571981 520.3740 4.778313 520.8561 5.043214 521.3382 5.405403 521.8203 5.895883 522.3024 6.447920 522.7845 6.960701 523.2667 7.395988 523.7488 8.027262 524.2309 8.964254 524.7130 10.06888 525.1951 10.95634 525.6772 11.63733 526.1594 12.42560 526.6415 13.57577 527.1236 14.95841 527.6057 16.25626 528.0878 17.45260 528.5699 18.69141 529.0521 20.10357 529.5342 21.60945 530.0163 23.12424 530.4984 24.69757 530.9805 26.11721 531.4626 27.14100 531.9448 27.92710 532.4269 28.77817 532.9090 29.70944 533.3911 30.79729 533.8732 32.00153 534.3553 33.30627 534.8375 35.08476 535.3196 37.35281 535.8017 40.06225 536.2838 43.15937 536.7659 46.61808 537.2480 50.62383 537.7302 55.16678 538.2123 60.25820 538.6944 65.83466 539.1765 71.94663 539.6586 78.54881 540.1407 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