#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:02:01 +0300 (Thu, 26 Apr 2018) $ #$Revision: 616 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000154.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_1000154 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 R120167 _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 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 R120167.rod _rod_data_source.block 3500000 _rod_database.code 1000154 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 112.4127 0.0000000E+00 112.8948 0.5159150 113.3769 0.9417570 113.8591 1.075836 114.3412 0.4452820 114.8233 0.1109470 115.3054 0.4053800 115.7875 0.8960420 116.2696 1.028030 116.7517 0.8202820 117.2339 0.4100040 117.7160 0.1253200 118.1981 0.1026460 118.6802 0.1683810 119.1623 1.1459000E-02 119.6444 0.3894960 120.1266 0.8131100 120.6087 1.182922 121.0908 1.627747 121.5729 2.355209 122.0550 3.455780 122.5371 4.651169 123.0193 5.696609 123.5014 6.572830 123.9835 7.388138 124.4656 7.961777 124.9477 8.589691 125.4298 9.601318 125.9120 11.18602 126.3941 13.20758 126.8762 15.14638 127.3583 16.56798 127.8404 18.69617 128.3225 21.74063 128.8047 25.80009 129.2868 30.52676 129.7689 35.95934 130.2510 42.23346 130.7331 49.19460 131.2152 57.86067 131.6974 65.46751 132.1795 72.39182 132.6616 77.69441 133.1437 79.90733 133.6258 77.68785 134.1079 70.42581 134.5901 62.20036 135.0722 51.79831 135.5543 41.61583 136.0364 32.86885 136.5185 25.73132 137.0006 19.89972 137.4828 15.23795 137.9649 11.91440 138.4470 9.258102 138.9291 7.483414 139.4112 6.253235 139.8933 5.206802 140.3755 4.283737 140.8576 3.503006 141.3397 2.953918 141.8218 2.616760 142.3039 2.304031 142.7860 1.965317 143.2681 1.596588 143.7503 1.150818 144.2324 0.4777980 144.7145 0.1000670 145.1966 0.2837830 145.6787 7.0373997E-02 146.1608 0.2404790 146.6430 0.4323120 147.1251 0.5027770 147.6072 0.4376220 148.0893 8.4930003E-02 148.5714 0.5465240 149.0535 0.5766300 149.5357 0.1161800 150.0178 0.5008700 150.4999 0.7359310 150.9820 0.2855070 151.4641 0.1218720 151.9462 0.3131870 152.4284 0.7705540 152.9105 1.486008 153.3926 2.444489 153.8747 3.548325 154.3568 4.550903 154.8389 5.238907 155.3211 6.080246 155.8032 6.781479 156.2853 7.732437 156.7674 9.471603 157.2495 12.29639 157.7316 15.95879 158.2138 19.43526 158.6959 23.21835 159.1780 26.32544 159.6601 28.76138 160.1422 30.35403 160.6243 30.62923 161.1065 29.15549 161.5886 26.16647 162.0707 23.11195 162.5528 19.56096 163.0349 16.35265 163.5170 13.92004 163.9991 12.24576 164.4813 11.26250 164.9634 11.17802 165.4455 11.76033 165.9276 12.37747 166.4097 12.79578 166.8918 13.36110 167.3740 14.41139 167.8561 15.93484 168.3382 17.99770 168.8203 20.64326 169.3024 23.83791 169.7845 27.66338 170.2667 32.11429 170.7488 37.27449 171.2309 43.49989 171.7130 50.72327 172.1951 59.31404 172.6772 68.81447 173.1594 79.62257 173.6415 92.33354 174.1236 107.1190 174.6057 124.0679 175.0878 143.4525 175.5699 163.4476 176.0521 188.6927 176.5342 221.2944 177.0163 259.7649 177.4984 302.9101 177.9805 352.3609 178.4626 408.3863 178.9448 441.2350 179.4269 449.0195 179.9090 436.0027 180.3911 391.5583 180.8732 324.9168 181.3553 255.9435 181.8375 200.6046 182.3196 159.4129 182.8017 130.2763 183.2838 115.1577 183.7659 107.1113 184.2480 103.9160 184.7301 105.0001 185.2123 110.0007 185.6944 118.6756 186.1765 131.5216 186.6586 147.1502 187.1407 164.2809 187.6228 184.7713 188.1050 210.6292 188.5871 241.8445 189.0692 276.3153 189.5513 314.3725 190.0334 355.4281 190.5155 389.1972 190.9977 420.5137 191.4798 441.1057 191.9619 439.7544 192.4440 413.4626 192.9261 374.0629 193.4082 325.4081 193.8904 270.7693 194.3725 221.3138 194.8546 179.6738 195.3367 145.4598 195.8188 118.3480 196.3009 99.58842 196.7831 85.59601 197.2652 74.18054 197.7473 64.93216 198.2294 57.41991 198.7115 51.69489 199.1936 47.55193 199.6758 44.19594 200.1579 41.69232 200.6400 39.96945 201.1221 38.81839 201.6042 38.27512 202.0863 38.45048 202.5685 39.49280 203.0506 41.38292 203.5327 43.66582 204.0148 46.00279 204.4969 49.18268 204.9790 53.29234 205.4612 58.40528 205.9433 64.62719 206.4254 71.92136 206.9075 80.27641 207.3896 90.52334 207.8717 102.4695 208.3539 116.6448 208.8360 133.7434 209.3181 153.3511 209.8002 174.7162 210.2823 197.7921 210.7644 223.1466 211.2466 243.7792 211.7287 263.6538 212.2108 275.8264 212.6929 276.8124 213.1750 267.2760 213.6571 249.6959 214.1393 225.4761 214.6214 193.1503 215.1035 164.2019 215.5856 138.0793 216.0677 114.8245 216.5498 94.31780 217.0320 76.63367 217.5141 61.78107 217.9962 50.01612 218.4783 41.70447 218.9604 34.86778 219.4425 29.86430 219.9247 25.80125 220.4068 22.27751 220.8889 19.22002 221.3710 16.57527 221.8531 14.32441 222.3352 12.52011 222.8174 10.94441 223.2995 9.715500 223.7816 8.621300 224.2637 7.467117 224.7458 6.250755 225.2279 5.197113 225.7100 4.567787 226.1922 4.310120 226.6743 3.896584 227.1564 3.136902 227.6385 2.308495 228.1206 1.656227 228.6027 1.194069 229.0849 0.8522570 229.5670 0.6623310 230.0491 0.5600130 230.5312 0.3633960 231.0133 1.0600000E-03 231.4954 0.4478450 231.9776 0.9569320 232.4597 1.564774 232.9418 1.974464 233.4239 1.706764 233.9060 1.166107 234.3881 0.9948350 234.8703 1.529572 235.3524 2.354576 235.8345 2.999023 236.3166 3.512566 236.7987 3.643913 237.2808 2.889122 237.7630 1.792686 238.2451 0.9234240 238.7272 0.4595950 239.2093 0.2911220 239.6914 0.2966540 240.1735 0.5377660 240.6557 0.7537380 241.1378 0.8322530 241.6199 0.8392640 242.1020 0.8443220 242.5841 0.8845210 243.0662 0.8465420 243.5484 0.4902880 244.0305 0.3348390 244.5126 0.9921420 244.9947 1.251831 245.4768 1.301788 245.9589 1.238914 246.4410 1.089485 246.9232 0.9825820 247.4053 1.176590 247.8874 1.861122 248.3695 2.389412 248.8516 2.519592 249.3337 2.543274 249.8159 2.686890 250.2980 3.018562 250.7801 3.434090 251.2622 3.728806 251.7443 3.731323 252.2264 4.014526 252.7086 4.838966 253.1907 5.776840 253.6728 6.474380 254.1549 6.863182 254.6370 7.206558 255.1191 7.925659 255.6013 9.190781 256.0834 10.48460 256.5655 11.58862 257.0476 12.85018 257.5297 14.54381 258.0118 16.69492 258.4940 19.09914 258.9761 21.44372 259.4582 23.48619 259.9403 26.14121 260.4224 30.00972 260.9045 33.92295 261.3867 37.07127 261.8688 39.43608 262.3509 41.58885 262.8330 44.26585 263.3151 47.82967 263.7972 50.53761 264.2794 52.02638 264.7615 53.14326 265.2436 54.14320 265.7257 55.15254 266.2078 56.29688 266.6899 57.61008 267.1721 58.92836 267.6542 61.67256 268.1363 66.45332 268.6184 71.77420 269.1005 76.80753 269.5826 81.66135 270.0648 86.99686 270.5469 93.41904 271.0290 100.9285 271.5111 108.3688 271.9932 115.9141 272.4753 123.2260 272.9575 130.5614 273.4396 137.5905 273.9217 143.5691 274.4038 148.0786 274.8859 151.0872 275.3680 151.8723 275.8501 150.5739 276.3322 147.5594 276.8144 142.6022 277.2965 136.0017 277.7786 128.3365 278.2607 119.8533 278.7428 110.6487 279.2249 100.9673 279.7071 89.80861 280.1892 79.39236 280.6713 70.33611 281.1534 62.38161 281.6355 55.06061 282.1176 48.17000 282.5998 41.80824 283.0819 36.47058 283.5640 32.25574 284.0461 28.60544 284.5282 25.36469 285.0103 22.62820 285.4925 20.60553 285.9746 19.39563 286.4567 18.73082 286.9388 18.18660 287.4209 17.71675 287.9030 17.52496 288.3852 17.62747 288.8673 18.01654 289.3494 18.69673 289.8315 19.66769 290.3136 20.91081 290.7957 22.66014 291.2779 25.11447 291.7600 26.73036 292.2421 27.01892 292.7242 26.50682 293.2063 25.72249 293.6884 24.74545 294.1706 23.34706 294.6527 21.25310 295.1348 18.48340 295.6169 15.76019 296.0990 13.02473 296.5811 10.35291 297.0633 7.702347 297.5454 5.102661 298.0275 2.794937 298.5096 1.003677 298.9917 0.2868040 299.4738 1.507904 299.9560 2.907639 300.4381 4.017273 300.9202 4.530426 301.4023 4.479752 301.8844 4.085007 302.3665 3.455688 302.8487 2.617569 303.3308 1.632935 303.8129 0.5293730 304.2950 0.7348480 304.7771 2.210037 305.2592 3.873993 305.7414 5.678513 306.2235 7.647385 306.7056 9.658661 307.1877 11.47768 307.6698 13.13393 308.1519 14.59894 308.6341 15.92090 309.1162 17.03236 309.5983 17.87030 310.0804 18.46306 310.5625 18.57332 311.0446 17.69386 311.5268 15.82422 312.0089 13.87645 312.4910 11.84868 312.9731 9.917297 313.4552 8.262543 313.9373 6.914642 314.4195 5.836395 314.9016 5.000290 315.3837 4.420792 315.8658 4.115250 316.3479 4.182831 316.8300 4.457291 317.3121 4.699341 317.7943 4.936737 318.2764 5.573196 318.7585 6.936203 319.2406 8.953110 319.7227 11.04843 320.2048 13.13733 320.6870 15.39391 321.1691 17.92403 321.6512 20.69972 322.1333 23.66394 322.6154 26.76346 323.0975 30.05273 323.5797 33.51231 324.0618 36.83453 324.5439 40.90352 325.0260 46.33963 325.5081 52.69641 325.9902 59.12598 326.4724 65.32085 326.9545 71.70982 327.4366 78.94191 327.9187 86.90433 328.4008 95.87534 328.8829 105.9003 329.3651 116.9430 329.8472 128.7287 330.3293 141.2082 330.8114 155.1435 331.2935 171.4164 331.7756 190.2562 332.2578 210.6958 332.7399 232.1359 333.2220 255.4523 333.7041 281.5306 334.1862 310.1743 334.6683 341.0972 335.1505 374.4681 335.6326 409.9208 336.1147 443.6462 336.5968 477.0275 337.0789 507.8870 337.5610 536.9187 338.0432 562.9050 338.5253 583.0466 339.0074 596.3345 339.4895 602.4528 339.9716 599.2959 340.4537 585.4026 340.9359 566.8701 341.4180 542.4930 341.9001 514.9059 342.3822 487.1263 342.8643 460.1151 343.3464 434.0310 343.8286 409.1843 344.3107 385.8376 344.7928 363.3759 345.2749 342.7089 345.7570 322.4743 346.2391 301.6710 346.7213 280.3335 347.2034 258.5748 347.6855 236.5296 348.1676 214.0516 348.6497 193.7293 349.1318 175.2828 349.6140 158.8366 350.0961 144.9367 350.5782 133.2368 351.0603 122.9231 351.5424 113.5965 352.0245 105.3024 352.5067 98.21550 352.9888 92.48355 353.4709 87.77847 353.9530 84.02165 354.4351 81.29863 354.9172 79.82338 355.3994 79.65947 355.8815 80.42462 356.3636 81.44443 356.8457 82.36034 357.3278 84.38847 357.8099 87.61372 358.2920 91.74036 358.7741 96.51605 359.2563 101.9862 359.7384 108.3694 360.2205 115.9311 360.7026 124.7231 361.1847 134.2984 361.6668 144.0899 362.1490 155.1558 362.6311 168.1600 363.1132 182.7081 363.5953 198.0914 364.0774 214.0362 364.5595 230.1426 365.0417 244.7751 365.5238 258.6603 366.0059 269.6994 366.4880 278.2007 366.9701 283.6149 367.4522 285.0883 367.9344 282.4380 368.4165 276.7907 368.8986 269.4532 369.3807 259.4996 369.8628 250.4340 370.3449 241.5226 370.8271 234.0856 371.3092 228.4634 371.7913 224.9094 372.2734 223.7347 372.7555 225.3364 373.2376 229.6842 373.7198 235.8508 374.2019 243.1943 374.6840 253.5312 375.1661 267.5309 375.6482 284.6004 376.1303 303.6153 376.6125 323.9980 377.0946 346.4521 377.5767 372.7985 378.0588 403.6675 378.5409 436.7083 379.0230 471.5549 379.5052 508.1373 379.9873 547.1175 380.4694 588.5941 380.9515 630.6369 381.4336 672.6329 381.9157 714.5720 382.3979 750.9883 382.8800 783.1243 383.3621 806.2217 383.8442 819.3078 384.3263 822.3297 384.8084 815.5151 385.2906 797.8398 385.7727 770.6023 386.2548 735.3840 386.7369 690.9454 387.2190 643.3303 387.7011 593.4016 388.1833 542.8698 388.6654 493.8565 389.1475 445.9392 389.6296 401.1326 390.1117 361.4016 390.5938 326.4004 391.0760 294.8227 391.5581 266.5274 392.0402 241.3536 392.5223 218.8841 393.0044 199.0488 393.4865 181.0737 393.9687 165.0027 394.4508 150.5504 394.9329 137.5256 395.4150 125.8132 395.8971 115.2490 396.3792 105.6342 396.8614 97.06021 397.3435 89.54405 397.8256 83.74311 398.3077 78.35175 398.7898 72.25992 399.2719 65.76730 399.7540 60.06499 400.2361 55.83762 400.7183 52.64517 401.2004 49.31463 401.6825 45.67078 402.1646 42.20782 402.6467 38.86073 403.1288 35.80429 403.6110 33.39621 404.0931 31.68895 404.5752 30.18080 405.0573 28.26746 405.5394 25.82991 406.0215 23.65543 406.5037 21.83450 406.9858 20.16241 407.4679 18.48327 407.9500 16.86002 408.4321 15.50486 408.9142 14.56560 409.3964 13.91650 409.8785 12.94754 410.3606 11.13161 410.8427 9.684296 411.3248 9.006981 411.8069 8.569153 412.2891 7.780098 412.7712 6.522713 413.2533 5.235970 413.7354 4.575356 414.2175 4.766457 414.6996 4.661011 415.1818 4.081863 415.6639 3.362061 416.1460 2.425209 416.6281 1.439568 417.1102 0.8019180 417.5923 0.8633960 418.0745 1.357300 418.5566 1.308723 419.0387 0.4244610 419.5208 0.3493730 420.0029 0.6591420 420.4850 0.7651600 420.9672 0.8630980 421.4493 0.9961320 421.9314 1.186386 422.4135 1.524467 422.8956 1.994476 423.3777 2.284981 423.8599 2.314171 424.3420 2.191353 424.8241 1.899544 425.3062 1.513710 425.7883 1.315727 426.2704 1.620575 426.7526 2.091766 427.2347 2.206650 427.7168 1.948517 428.1989 1.599174 428.6810 1.215363 429.1631 0.8858180 429.6453 0.7717900 430.1274 0.9184570 430.6095 1.180008 431.0916 1.689980 431.5737 2.233299 432.0558 2.292328 432.5380 1.691971 433.0201 0.9244690 433.5022 0.5559080 433.9843 0.6479030 434.4664 0.7332920 434.9485 0.8634800 435.4307 0.9276580 435.9128 0.7497020 436.3949 0.4204250 436.8770 0.2738270 437.3591 0.5384600 437.8412 1.061935 438.3234 1.253868 438.8055 0.6506810 439.2876 0.3073430 439.7697 0.4952160 440.2518 0.8579940 440.7339 1.074486 441.2160 1.073685 441.6982 0.9674070 442.1803 0.8725660 442.6624 0.7868650 443.1445 0.7269130 443.6266 0.7066190 444.1087 0.6974030 444.5909 0.7411580 445.0730 0.7798390 445.5551 0.7007980 446.0372 0.4317780 446.5193 8.6571001E-02 447.0014 4.9919002E-02 447.4836 0.1346970 447.9657 0.1918180 448.4478 0.1180650 448.9299 0.4666600 449.4120 0.5867540 449.8941 0.4964750 450.3763 0.4974900 450.8584 0.9516750 451.3405 1.714439 451.8226 2.127472 452.3047 2.071465 452.7868 1.930519 453.2690 1.751549 453.7511 1.673561 454.2332 1.985954 454.7153 2.950851 455.1974 3.921440 455.6795 4.272522 456.1617 4.143578 456.6438 4.154366 457.1259 4.496971 457.6080 5.001457 458.0901 5.461159 458.5722 5.874702 459.0544 6.329460 459.5365 7.005432 460.0186 7.609634 460.5007 7.788681 460.9828 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