#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:43:06 +0300 (Thu, 26 Apr 2018) $ #$Revision: 526 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000078.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_1000078 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 R070253 _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 R070253.rod _rod_data_source.block 3500000 _rod_database.code 1000078 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 122.8708 0.0000000E+00 123.3529 2.037231 123.8350 4.661865 124.3171 5.639404 124.7993 0.7160640 125.2814 2.408203 125.7635 1.661621 126.2456 3.830566 126.7277 7.378662 127.2098 5.094482 127.6920 2.314453 128.1741 5.170898 128.6562 15.26880 129.1383 28.57959 129.6204 39.32031 130.1025 47.74097 130.5847 59.65771 131.0668 80.47461 131.5489 107.2966 132.0310 129.9666 132.5131 145.5671 132.9952 156.9573 133.4774 168.5620 133.9595 180.3713 134.4416 187.9414 134.9237 186.8547 135.4058 176.3938 135.8879 162.1914 136.3701 141.4456 136.8522 119.7158 137.3343 99.54834 137.8164 81.56470 138.2985 66.01855 138.7806 53.42285 139.2628 45.61377 139.7449 37.60449 140.2270 25.21826 140.7091 14.01733 141.1912 10.27441 141.6733 16.79785 142.1555 29.92871 142.6376 37.05371 143.1197 30.54443 143.6018 26.05786 144.0839 25.70972 144.5660 28.36230 145.0482 32.18921 145.5303 36.23315 146.0124 40.45874 146.4945 44.73706 146.9766 50.02783 147.4587 54.44507 147.9409 57.48462 148.4230 59.06689 148.9051 58.48022 149.3872 53.21753 149.8693 45.38477 150.3514 44.96143 150.8336 59.14893 151.3157 76.49658 151.7978 85.99390 152.2799 86.49585 152.7620 85.96509 153.2441 90.66309 153.7263 98.50171 154.2084 106.3525 154.6905 111.9287 155.1726 116.9634 155.6547 125.7888 156.1368 140.3008 156.6190 155.2766 157.1011 167.5452 157.5832 178.1428 158.0653 189.2942 158.5474 203.4829 159.0295 220.2051 159.5117 232.8948 159.9938 242.3687 160.4759 246.1023 160.9580 241.0535 161.4401 229.2109 161.9222 215.3950 162.4044 204.0286 162.8865 195.7361 163.3686 185.7007 163.8507 171.8628 164.3328 158.0930 164.8149 145.2666 165.2971 133.8408 165.7792 124.8516 166.2613 119.6234 166.7434 119.7805 167.2255 119.4966 167.7076 114.7288 168.1898 112.2340 168.6719 118.1896 169.1540 133.3909 169.6361 152.1819 170.1182 166.6602 170.6003 174.5826 171.0825 183.5411 171.5646 192.1101 172.0467 202.4979 172.5288 218.3488 173.0109 241.2004 173.4930 266.5645 173.9752 287.2874 174.4573 303.4802 174.9394 317.8578 175.4215 328.8234 175.9036 338.6021 176.3857 353.9246 176.8679 381.1860 177.3500 407.4679 177.8321 415.2045 178.3142 403.6333 178.7963 388.1294 179.2784 377.7903 179.7606 371.7407 180.2427 363.5764 180.7248 348.8308 181.2069 332.9297 181.6890 317.9080 182.1711 303.6543 182.6533 295.2542 183.1354 300.8768 183.6175 323.0428 184.0996 340.3344 184.5817 341.2642 185.0638 339.7292 185.5460 343.5452 186.0281 354.3969 186.5102 368.9166 186.9923 382.6490 187.4744 395.2555 187.9565 407.9241 188.4387 422.7424 188.9208 436.5739 189.4029 446.3988 189.8850 451.4945 190.3671 454.2853 190.8492 459.6042 191.3314 470.0980 191.8135 478.7860 192.2956 484.5332 192.7777 488.8682 193.2598 493.4210 193.7419 498.7766 194.2241 503.9287 194.7062 506.4377 195.1883 501.8853 195.6704 499.6981 196.1525 501.6339 196.6346 505.5419 197.1168 508.9250 197.5989 510.6868 198.0810 511.4567 198.5631 513.0596 199.0452 516.3477 199.5273 519.2837 200.0095 521.0876 200.4916 522.3928 200.9737 523.6865 201.4558 524.7191 201.9379 526.8545 202.4200 535.0746 202.9022 554.9426 203.3843 570.2388 203.8664 569.6569 204.3485 559.2844 204.8306 556.4600 205.3128 570.2394 205.7949 594.5500 206.2770 614.9679 206.7591 630.1743 207.2412 644.9589 207.7233 662.4216 208.2055 682.1835 208.6876 701.8689 209.1697 721.6697 209.6518 739.3040 210.1339 752.4899 210.6160 760.7998 211.0982 765.7002 211.5803 768.2800 212.0624 768.7332 212.5445 766.8223 213.0266 763.8340 213.5087 756.7329 213.9909 741.8491 214.4730 718.0031 214.9551 690.6748 215.4372 666.3943 215.9193 645.8350 216.4014 623.8182 216.8836 597.0732 217.3657 569.1814 217.8478 541.8367 218.3299 515.3944 218.8120 489.4999 219.2941 464.2426 219.7763 439.5522 220.2584 415.7661 220.7405 392.5984 221.2226 370.9996 221.7047 352.0315 222.1868 335.5730 222.6690 319.6385 223.1511 301.2358 223.6332 277.4381 224.1153 258.8195 224.5974 250.5453 225.0795 244.1238 225.5617 232.8073 226.0438 214.9501 226.5259 194.7297 227.0080 179.1952 227.4901 169.8708 227.9722 163.2009 228.4544 162.7482 228.9365 162.3353 229.4186 156.0093 229.9007 142.5693 230.3828 126.6426 230.8649 116.4836 231.3471 116.2009 231.8292 115.5566 232.3113 115.4078 232.7934 114.4620 233.2755 110.5309 233.7576 103.3650 234.2398 95.97827 234.7219 93.71887 235.2040 101.9755 235.6861 105.7113 236.1682 101.2605 236.6503 94.37366 237.1325 89.83606 237.6146 88.99658 238.0967 90.88293 238.5788 94.53101 239.0609 102.0671 239.5430 106.0265 240.0252 101.6388 240.5073 95.77209 240.9894 96.50537 241.4715 105.7201 241.9536 116.9900 242.4357 121.4969 242.9179 117.5538 243.4000 114.0563 243.8821 112.2343 244.3642 111.0627 244.8463 108.7437 245.3284 104.7709 245.8106 101.9270 246.2927 104.0083 246.7748 111.1433 247.2569 118.8025 247.7390 129.9962 248.2211 139.8187 248.7033 141.1058 249.1854 132.0756 249.6675 120.0237 250.1496 111.0165 250.6317 104.8037 251.1138 101.6423 251.5960 104.4012 252.0781 109.0563 252.5602 109.6488 253.0423 104.9794 253.5244 100.2561 254.0065 102.9738 254.4887 109.7706 254.9708 110.4855 255.4529 97.31311 255.9350 78.76196 256.4171 66.94983 256.8992 63.15735 257.3813 61.83679 257.8635 59.38416 258.3456 56.68408 258.8277 55.46094 259.3098 57.90137 259.7919 61.09753 260.2740 61.30322 260.7562 58.58667 261.2383 52.55139 261.7204 37.37158 262.2025 20.01843 262.6846 9.798584 263.1667 11.88098 263.6489 19.15955 264.1310 22.08936 264.6131 20.25366 265.0952 15.85107 265.5773 6.644531 266.0594 3.347290 266.5416 10.05847 267.0237 11.92297 267.5058 11.46265 267.9879 11.71655 268.4700 12.60889 268.9521 14.50562 269.4343 19.21533 269.9164 24.10815 270.3985 26.94836 270.8806 27.11597 271.3627 26.10181 271.8448 25.57886 272.3270 25.58557 272.8091 25.93604 273.2912 27.07410 273.7733 28.26477 274.2554 29.58923 274.7375 30.98499 275.2197 31.09802 275.7018 27.92151 276.1839 20.90161 276.6660 14.26599 277.1481 6.928955 277.6302 1.458862 278.1124 0.6557620 278.5945 4.033447 279.0766 7.452759 279.5587 6.052246 280.0408 0.9636230 280.5229 5.603394 281.0051 3.939331 281.4872 2.898682 281.9693 6.526978 282.4514 13.75366 282.9335 20.29297 283.4156 21.50391 283.8978 17.19250 284.3799 16.88489 284.8620 24.64600 285.3441 32.59692 285.8262 38.18884 286.3083 41.83716 286.7905 44.68445 287.2726 47.02393 287.7547 49.16370 288.2368 54.36816 288.7189 66.41516 289.2010 77.12109 289.6832 86.06921 290.1653 91.96655 290.6474 92.02893 291.1295 83.57935 291.6116 69.91589 292.0938 64.81958 292.5759 74.21143 293.0580 84.44226 293.5401 93.97241 294.0222 102.3695 294.5043 109.1780 294.9865 114.1921 295.4686 117.6720 295.9507 120.0627 296.4328 120.3750 296.9149 121.3718 297.3970 122.5529 297.8792 124.8882 298.3613 130.6580 298.8434 140.1682 299.3255 149.4119 299.8076 150.3683 300.2897 135.7521 300.7719 129.6179 301.2540 138.1798 301.7361 150.4091 302.2182 160.3011 302.7003 166.4266 303.1824 170.1216 303.6646 172.7283 304.1467 173.8896 304.6288 175.2343 305.1109 177.9131 305.5930 179.7734 306.0751 178.2578 306.5573 174.5186 307.0394 172.7438 307.5215 177.7537 308.0036 190.4443 308.4857 196.7595 308.9678 187.8829 309.4500 181.0592 309.9321 183.8610 310.4142 192.5149 310.8963 198.5107 311.3784 195.6337 311.8605 185.3168 312.3427 179.0320 312.8248 181.5421 313.3069 182.6655 313.7890 180.8381 314.2711 176.5024 314.7532 168.9113 315.2354 157.4089 315.7175 145.4214 316.1996 143.9717 316.6817 164.9663 317.1638 177.5645 317.6459 173.9376 318.1281 163.8667 318.6102 154.6743 319.0923 149.0480 319.5744 147.2716 320.0565 150.6229 320.5386 162.5297 321.0208 171.6112 321.5029 177.4264 321.9850 180.7640 322.4671 179.8589 322.9492 175.7964 323.4313 173.6553 323.9135 179.7958 324.3956 196.7479 324.8777 209.0985 325.3598 211.3442 325.8419 214.3311 326.3240 223.2356 326.8062 236.6031 327.2883 249.3265 327.7704 257.0660 328.2525 260.4288 328.7346 268.4666 329.2168 286.6968 329.6989 303.8103 330.1810 315.8036 330.6631 325.2036 331.1452 335.7732 331.6273 349.6202 332.1095 365.8107 332.5916 381.7218 333.0737 398.7008 333.5558 413.2860 334.0379 423.4490 334.5201 432.4756 335.0022 444.5819 335.4843 460.8643 335.9664 476.4116 336.4485 482.5592 336.9306 475.7227 337.4128 470.4155 337.8949 468.5065 338.3770 468.4156 338.8591 470.1746 339.3412 473.2490 339.8233 475.6958 340.3055 476.7010 340.7876 476.8142 341.2697 468.8840 341.7518 441.8683 342.2339 417.4319 342.7160 406.2177 343.1982 404.4661 343.6803 401.9882 344.1624 391.2452 344.6445 374.3588 345.1266 362.1494 345.6087 357.0732 346.0909 352.9631 346.5730 347.6173 347.0551 341.9077 347.5372 337.3060 348.0193 334.6566 348.5014 332.2932 348.9836 326.2250 349.4657 314.5157 349.9478 305.7627 350.4299 303.4325 350.9120 304.1594 351.3941 306.4004 351.8763 309.7764 352.3584 313.1763 352.8405 314.3503 353.3226 313.1320 353.8047 316.1654 354.2868 327.8835 354.7690 340.6235 355.2511 348.5007 355.7332 352.5002 356.2153 357.8015 356.6974 368.0596 357.1795 382.3855 357.6617 397.7269 358.1438 415.0819 358.6259 431.6377 359.1080 442.9844 359.5901 452.4049 360.0722 466.0920 360.5544 488.0393 361.0365 513.2642 361.5186 535.5590 362.0007 554.8154 362.4828 571.9705 362.9649 587.2307 363.4471 600.1327 363.9292 609.9725 364.4113 616.3501 364.8934 622.7853 365.3755 632.1077 365.8576 643.4786 366.3398 653.1747 366.8219 659.5363 367.3040 665.5669 367.7861 676.3430 368.2682 691.6906 368.7503 703.4811 369.2325 703.8911 369.7146 699.8066 370.1967 704.4009 370.6788 719.9487 371.1609 735.9303 371.6430 742.8322 372.1252 743.5477 372.6073 747.7892 373.0894 759.9829 373.5715 773.7385 374.0536 782.8567 374.5357 788.3759 375.0179 796.8547 375.5000 812.3380 375.9821 832.0045 376.4642 849.0850 376.9463 862.6746 377.4284 875.5283 377.9106 888.3217 378.3927 901.0734 378.8748 913.4457 379.3569 925.1681 379.8390 937.7959 380.3211 954.7638 380.8033 977.9951 381.2854 994.6638 381.7675 999.4265 382.2496 1000.413 382.7317 1003.898 383.2138 1010.114 383.6960 1016.265 384.1781 1020.838 384.6602 1023.566 385.1423 1020.997 385.6244 1012.579 386.1065 1000.606 386.5887 984.8517 387.0708 966.2550 387.5529 946.1979 388.0350 925.2510 388.5171 903.1389 388.9992 879.2479 389.4814 855.1066 389.9635 826.2643 390.4456 788.7354 390.9277 749.2670 391.4098 712.9049 391.8919 680.6008 392.3741 650.3909 392.8562 620.6346 393.3383 591.4645 393.8204 560.7688 394.3025 527.9811 394.7846 494.3600 395.2668 458.7710 395.7489 422.7008 396.2310 388.3789 396.7131 356.9330 397.1952 328.5636 397.6773 304.0743 398.1595 286.1482 398.6416 267.6942 399.1237 245.9243 399.6058 224.3845 400.0879 205.8329 400.5700 190.9805 401.0522 179.1139 401.5343 170.4020 402.0164 165.9951 402.4985 158.0231 402.9806 142.0110 403.4627 126.2598 403.9449 114.8672 404.4270 106.6989 404.9091 98.17200 405.3912 86.21240 405.8733 72.69751 406.3554 63.64941 406.8376 59.70337 407.3197 58.56287 407.8018 63.09869 408.2839 68.19214 408.7660 68.04840 409.2481 60.76361 409.7303 51.09271 410.2124 43.87067 410.6945 38.88843 411.1766 32.02582 411.6587 19.53931 412.1408 8.780884 412.6230 8.184143 413.1051 16.31494 413.5872 22.61450 414.0693 21.97308 414.5514 17.03778 415.0335 11.02509 415.5157 3.863892 415.9978 1.561096 416.4799 2.584473 416.9620 0.4639280 417.4441 0.6010130 417.9262 0.6986690 418.4084 0.6027830 418.8905 4.697144 419.3726 10.42249 419.8547 14.35217 420.3368 14.93292 420.8189 14.62549 421.3011 18.21674 421.7832 27.72235 422.2653 32.34833 422.7474 28.21887 423.2295 20.57062 423.7116 11.72852 424.1938 2.945618 424.6759 1.824768 425.1580 1.128601 425.6401 11.28503 426.1222 19.04779 426.6043 24.99957 427.0865 28.33533 427.5686 27.95398 428.0507 25.13110 428.5328 21.21454 429.0149 16.76300 429.4970 12.34638 429.9792 8.969116 430.4613 7.067688 430.9434 5.282715 431.4255 2.262024 431.9076 0.4708860 432.3897 2.349915 432.8719 6.943237 433.3540 11.01025 433.8361 11.95343 434.3182 10.15656 434.8003 8.319275 435.2824 6.012451 435.7646 4.366821 436.2467 4.724121 436.7288 5.298523 437.2109 3.808533 437.6930 0.4860840 438.1751 5.341858 438.6573 7.317932 439.1394 6.056519 439.6215 7.284546 440.1036 15.20203 440.5857 21.86328 441.0678 21.25800 441.5500 14.89209 442.0321 8.720337 442.5142 5.629944 442.9963 4.659790 443.4784 4.040649 443.9605 3.704590 444.4427 4.348755 444.9248 7.360535 445.4069 11.04572 445.8890 11.81787 446.3711 7.611572 446.8532 5.883545 447.3354 14.21100 447.8175 27.59436 448.2996 34.65247 448.7817 32.43402 449.2638 26.35211 449.7459 21.24536 450.2281 17.17719 450.7102 15.63861 451.1923 17.42920 451.6744 21.10095 452.1565 27.34619 452.6386 34.90735 453.1208 40.15942 453.6029 41.05054 454.0850 39.06653 454.5671 38.31677 455.0492 39.37506 455.5313 41.01263 456.0135 44.31537 456.4956 47.45850 456.9777 48.68811 457.4598 47.99518 457.9419 46.83862 458.4240 46.46289 458.9062 46.86865 459.3883 48.54431 459.8704 54.97760 460.3525 58.65979 460.8346 53.90698 461.3167 46.98413 461.7989 47.04822 462.2810 57.71954 462.7631 71.53400 463.2452 76.36670 463.7273 70.55377 464.2094 65.59119 464.6916 63.39319 465.1737 61.94171 465.6558 59.92566 466.1379 57.58228 466.6200 55.93176 467.1021 55.79004 467.5843 56.58008 468.0664 57.28381 468.5485 57.93805 469.0306 58.17328 469.5127 57.59686 469.9948 56.52942 470.4770 55.32910 470.9591 53.64056 471.4412 53.73761 471.9233 59.02802 472.4054 66.31293 472.8875 69.48645 473.3697 67.24774 473.8518 62.11011 474.3339 55.51270 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