#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:36 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1188 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000604.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_1000604 loop_ _publ_author_name 'Redhammer, G. J.' 'Tippelt, G.' 'Roth, G.' 'Amthauer, G.' _publ_section_title ; Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: Single-crystal X-ray diffraction at 25 deg C and high temperature X-ray powder diffraction (25 C <= T <= 1000 C) Sample: bx000_1 ; _journal_name_full 'American Mineralogist' _journal_page_first 405 _journal_page_last 420 _journal_volume 89 _journal_year 2004 _chemical_compound_source R130105 _chemical_formula_sum 'Ca2 Fe2 O5' _chemical_name_mineral Brownmillerite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.4268 _cell_length_b 14.7631 _cell_length_c 5.5969 _cell_volume 448.403 _exptl_crystal_density_diffrn 4.027 _cod_database_code 9003336 _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 R130105.rod _rod_data_source.block 3500000 _rod_database.code 1000604 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 9003336 COD http://www.crystallography.net/cod/9003336.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 102.2883 0.0000000E+00 102.7704 0.1379390 103.2525 0.5993650 103.7346 1.027832 104.2167 1.798096 104.6988 2.871826 105.1810 3.988892 105.6631 4.965210 106.1452 5.313721 106.6273 4.892700 107.1094 4.371460 107.5915 2.773193 108.0737 1.358643 108.5558 0.5715330 109.0379 0.3736570 109.5200 0.7271730 110.0021 1.817261 110.4842 3.958252 110.9664 5.175415 111.4485 3.503906 111.9306 2.484619 112.4127 4.374756 112.8948 9.157104 113.3769 14.81104 113.8591 18.52209 114.3412 18.93750 114.8233 19.45288 115.3054 20.35217 115.7875 21.24744 116.2696 21.64233 116.7517 21.30359 117.2339 20.69678 117.7160 21.20850 118.1981 23.00696 118.6802 25.26721 119.1623 28.06946 119.6444 31.01074 120.1266 33.18335 120.6087 34.45093 121.0908 34.44067 121.5729 32.49072 122.0550 27.46533 122.5371 22.30798 123.0193 19.97937 123.5014 20.84583 123.9835 21.67261 124.4656 20.54700 124.9477 18.76233 125.4298 17.43408 125.9120 17.04248 126.3941 17.25378 126.8762 17.44800 127.3583 17.62012 127.8404 17.61926 128.3225 17.52527 128.8047 17.65430 129.2868 17.85718 129.7689 17.68689 130.2510 17.22327 130.7331 17.97144 131.2152 19.80920 131.6974 21.00391 132.1795 21.41248 132.6616 21.62317 133.1437 21.51794 133.6258 20.46155 134.1079 18.10205 134.5901 16.80432 135.0722 17.10693 135.5543 18.09497 136.0364 19.28137 136.5185 20.60327 137.0006 21.63989 137.4828 22.16565 137.9649 22.49646 138.4470 22.18640 138.9291 20.53760 139.4112 18.58069 139.8933 17.38672 140.3755 17.21350 140.8576 17.52429 141.3397 17.64441 141.8218 17.57495 142.3039 17.78040 142.7860 18.77869 143.2681 20.39514 143.7503 21.79626 144.2324 23.08423 144.7145 23.68958 145.1966 23.02600 145.6787 21.11084 146.1608 18.96008 146.6430 17.43518 147.1251 16.60718 147.6072 15.88025 148.0893 15.23035 148.5714 14.62646 149.0535 14.06726 149.5357 13.54797 150.0178 12.93176 150.4999 11.94214 150.9820 10.23645 151.4641 8.883057 151.9462 7.841309 152.4284 7.128540 152.9105 7.024658 153.3926 7.595825 153.8747 8.336914 154.3568 7.962036 154.8389 4.996948 155.3211 2.612549 155.8032 1.177124 156.2853 0.3098140 156.7674 0.3289790 157.2495 0.9102780 157.7316 1.505249 158.2138 2.461670 158.6959 4.530396 159.1780 6.137085 159.6601 6.750488 160.1422 5.885620 160.6243 4.670410 161.1065 3.198364 161.5886 1.654053 162.0707 0.7510990 162.5528 0.9786380 163.0349 1.325562 163.5170 1.357788 163.9991 1.063721 164.4813 0.2813720 164.9634 1.524170 165.4455 3.793945 165.9276 5.237549 166.4097 5.460205 166.8918 5.016479 167.3740 4.355469 167.8561 3.383057 168.3382 2.641968 168.8203 2.627319 169.3024 2.983032 169.7845 3.299683 170.2667 3.280273 170.7488 3.212280 171.2309 4.010498 171.7130 6.665283 172.1951 8.296875 172.6772 6.954224 173.1594 4.222900 173.6415 2.401123 174.1236 3.059570 174.6057 5.716431 175.0878 7.449585 175.5699 7.704834 176.0521 7.562134 176.5342 7.006958 177.0163 6.295410 177.4984 5.859131 177.9805 6.076416 178.4626 6.955566 178.9448 7.298462 179.4269 6.613281 179.9090 5.877319 180.3911 5.025391 180.8732 4.311523 181.3553 4.322510 181.8375 5.692505 182.3196 8.668457 182.8017 10.45789 183.2838 10.39441 183.7659 10.01428 184.2480 10.03284 184.7301 10.45874 185.2123 10.90527 185.6944 10.98706 186.1765 10.63257 186.6586 10.56421 187.1407 11.01562 187.6228 11.56946 188.1050 11.87927 188.5871 11.91626 189.0692 11.97534 189.5513 12.48889 190.0334 13.42383 190.5155 13.77881 190.9977 12.90576 191.4798 11.65222 191.9619 11.12378 192.4440 11.60107 192.9261 12.05261 193.4082 10.97070 193.8904 8.894775 194.3725 7.605469 194.8546 7.980835 195.3367 9.443726 195.8188 10.98718 196.3009 12.72559 196.7831 14.08789 197.2652 14.45239 197.7473 14.12109 198.2294 13.82642 198.7115 14.17810 199.1936 14.93408 199.6758 14.94446 200.1579 13.46545 200.6400 12.26404 201.1221 12.42920 201.6042 13.58887 202.0863 14.82703 202.5685 15.49158 203.0506 15.61548 203.5327 15.81177 204.0148 16.21021 204.4969 16.54321 204.9790 16.66968 205.4612 16.64221 205.9433 16.61035 206.4254 16.73877 206.9075 17.05103 207.3896 17.06860 207.8717 16.29285 208.3539 15.65784 208.8360 15.63147 209.3181 16.03613 209.8002 16.33545 210.2823 16.00037 210.7644 14.92920 211.2466 14.29993 211.7287 14.69836 212.2108 14.94946 212.6929 14.34326 213.1750 13.04517 213.6571 11.74207 214.1393 11.06995 214.6214 11.11914 215.1035 11.30701 215.5856 12.09131 216.0677 12.56055 216.5498 12.17944 217.0320 11.00464 217.5141 9.397339 217.9962 7.656494 218.4783 5.764771 218.9604 4.204590 219.4425 2.574341 219.9247 1.509277 220.4068 1.780029 220.8889 3.203369 221.3710 4.434204 221.8531 4.250488 222.3352 2.547485 222.8174 1.243042 223.2995 0.5598140 223.7816 2.0752000E-02 224.2637 0.8458250 224.7458 2.045654 225.2279 2.985596 225.7100 3.023193 226.1922 2.293091 226.6743 1.984985 227.1564 2.622559 227.6385 3.407837 228.1206 3.542114 228.6027 2.972778 229.0849 2.283569 229.5670 1.912354 230.0491 1.771118 230.5312 1.562622 231.0133 1.285156 231.4954 0.9512940 231.9776 0.3811040 232.4597 0.4997560 232.9418 1.284424 233.4239 1.377197 233.9060 1.266724 234.3881 1.737427 234.8703 3.118164 235.3524 5.053345 235.8345 7.236450 236.3166 9.819092 236.7987 12.07605 237.2808 13.34155 237.7630 14.15649 238.2451 15.10986 238.7272 16.45850 239.2093 17.92236 239.6914 18.90137 240.1735 19.10791 240.6557 19.80676 241.1378 21.80066 241.6199 24.35754 242.1020 26.82983 242.5841 28.97656 243.0662 31.00684 243.5484 33.33911 244.0305 36.17773 244.5126 38.75085 244.9947 40.42383 245.4768 41.97913 245.9589 44.17310 246.4410 47.29248 246.9232 50.79846 247.4053 53.75940 247.8874 55.85388 248.3695 58.15747 248.8516 61.06335 249.3337 64.08606 249.8159 66.81152 250.2980 69.13123 250.7801 71.28918 251.2622 73.73364 251.7443 76.61865 252.2264 79.40063 252.7086 81.93018 253.1907 84.43225 253.6728 87.06494 254.1549 89.86731 254.6370 92.79773 255.1191 95.83118 255.6013 99.04578 256.0834 102.1719 256.5655 105.3398 257.0476 108.3546 257.5297 111.0872 258.0118 113.5071 258.4940 115.7070 258.9761 117.8159 259.4582 119.8820 259.9403 121.7262 260.4224 124.0608 260.9045 125.7126 261.3867 125.7570 261.8688 124.2227 262.3509 121.9551 262.8330 119.9165 263.3151 118.2891 263.7972 116.1727 264.2794 113.3391 264.7615 110.3263 265.2436 107.2913 265.7257 104.3297 266.2078 101.6318 266.6899 99.47900 267.1721 98.09534 267.6542 95.78674 268.1363 91.93921 268.6184 87.92786 269.1005 84.33203 269.5826 81.18665 270.0648 78.27734 270.5469 75.36792 271.0290 72.44775 271.5111 70.42957 271.9932 70.07922 272.4753 69.68311 272.9575 68.41663 273.4396 66.48547 273.9217 64.59045 274.4038 63.23474 274.8859 62.35046 275.3680 61.09021 275.8501 58.98181 276.3322 57.09338 276.8144 55.47717 277.2965 54.33643 277.7786 54.36450 278.2607 56.20947 278.7428 59.13477 279.2249 59.81140 279.7071 56.64539 280.1892 53.59949 280.6713 51.60632 281.1534 50.39648 281.6355 49.54456 282.1176 48.89209 282.5998 48.36255 283.0819 47.83838 283.5640 47.37744 284.0461 46.91980 284.5282 46.10022 285.0103 45.32373 285.4925 45.42224 285.9746 46.78418 286.4567 48.56604 286.9388 49.19763 287.4209 48.27893 287.9030 47.65234 288.3852 47.73535 288.8673 48.21204 289.3494 48.72864 289.8315 49.20923 290.3136 49.71399 290.7957 50.37268 291.2779 51.22913 291.7600 51.82849 292.2421 51.94373 292.7242 51.88086 293.2063 51.93896 293.6884 52.15405 294.1706 52.35095 294.6527 52.16589 295.1348 51.65063 295.6169 52.21521 296.0990 55.15491 296.5811 58.29272 297.0633 59.81763 297.5454 59.74939 298.0275 59.36304 298.5096 59.54749 298.9917 60.16663 299.4738 60.33679 299.9560 59.29175 300.4381 58.50146 300.9202 59.21997 301.4023 61.09436 301.8844 62.45459 302.3665 62.30054 302.8487 61.10339 303.3308 60.38306 303.8129 60.47058 304.2950 60.43689 304.7771 59.65393 305.2592 58.41663 305.7414 57.59021 306.2235 57.64160 306.7056 57.98853 307.1877 57.47131 307.6698 55.99817 308.1519 54.35461 308.6341 52.83276 309.1162 51.30273 309.5983 49.31238 310.0804 46.57788 310.5625 44.14917 311.0446 43.89844 311.5268 45.89539 312.0089 47.18982 312.4910 46.74121 312.9731 45.50317 313.4552 44.60266 313.9373 44.21094 314.4195 43.85168 314.9016 43.03418 315.3837 41.78613 315.8658 40.76245 316.3479 39.97339 316.8300 39.36499 317.3121 39.14465 317.7943 39.22021 318.2764 39.03784 318.7585 38.16467 319.2406 36.65894 319.7227 35.10901 320.2048 33.05554 320.6870 31.22693 321.1691 30.38574 321.6512 30.31775 322.1333 30.01318 322.6154 28.93188 323.0975 27.41992 323.5797 26.43091 324.0618 26.19299 324.5439 25.81458 325.0260 24.62927 325.5081 23.08301 325.9902 22.14734 326.4724 22.22510 326.9545 22.78906 327.4366 22.97375 327.9187 22.67786 328.4008 22.53955 328.8829 22.89014 329.3651 23.37378 329.8472 23.45715 330.3293 23.04224 330.8114 22.69470 331.2935 23.09302 331.7756 24.33752 332.2578 25.19250 332.7399 25.42883 333.2220 25.34985 333.7041 24.88135 334.1862 24.15417 334.6683 23.92688 335.1505 24.90625 335.6326 26.83594 336.1147 27.90088 336.5968 27.73279 337.0789 27.27490 337.5610 26.75110 338.0432 26.16895 338.5253 25.66925 339.0074 25.38562 339.4895 25.26984 339.9716 24.96906 340.4537 24.33594 340.9359 23.64246 341.4180 22.75208 341.9001 21.93689 342.3822 21.63025 342.8643 21.95343 343.3464 22.35437 343.8286 21.98413 344.3107 20.33099 344.7928 19.45789 345.2749 20.21252 345.7570 21.17072 346.2391 20.99829 346.7213 19.73541 347.2034 18.66083 347.6855 19.13165 348.1676 21.28381 348.6497 21.59833 349.1318 18.32599 349.6140 15.31195 350.0961 14.51123 350.5782 15.29663 351.0603 15.97833 351.5424 15.54028 352.0245 14.33545 352.5067 13.88574 352.9888 14.83331 353.4709 15.73193 353.9530 16.47968 354.4351 17.05865 354.9172 17.44476 355.3994 17.62891 355.8815 17.63721 356.3636 17.50854 356.8457 17.21710 357.3278 16.80060 357.8099 16.09113 358.2920 15.38275 358.7741 15.05237 359.2563 15.01398 359.7384 14.69464 360.2205 13.39630 360.7026 10.89893 361.1847 9.584473 361.6668 10.73804 362.1490 11.66650 362.6311 11.17291 363.1132 9.813232 363.5953 8.772034 364.0774 8.786926 364.5595 9.605957 365.0417 10.19183 365.5238 10.84485 366.0059 10.76801 366.4880 9.002625 366.9701 6.943542 367.4522 6.109863 367.9344 6.944214 368.4165 8.468567 368.8986 9.210144 369.3807 9.107544 369.8628 8.360229 370.3449 6.193054 370.8271 4.084473 371.3092 3.007629 371.7913 2.821777 372.2734 2.527954 372.7555 1.032043 373.2376 1.587341 373.7198 3.018860 374.2019 2.642517 374.6840 1.721008 375.1661 5.4565001E-02 375.6482 1.908203 376.1303 2.513672 376.6125 0.9848020 377.0946 1.574341 377.5767 2.568604 378.0588 1.348511 378.5409 0.4114380 379.0230 0.6071170 379.5052 1.257568 379.9873 1.974915 380.4694 2.677429 380.9515 3.226196 381.4336 3.492920 381.9157 3.480530 382.3979 3.157532 382.8800 2.253967 383.3621 1.400391 383.8442 1.059387 384.3263 1.105835 384.8084 1.149170 385.2906 0.9432980 385.7727 0.5948490 386.2548 0.3463750 386.7369 0.2090450 387.2190 0.1168820 387.7011 6.0851999E-02 388.1833 0.1774290 388.6654 3.1799000E-02 389.1475 0.7561650 389.6296 1.542297 390.1117 2.007690 390.5938 2.176025 391.0760 2.214539 391.5581 2.159546 392.0402 2.001160 392.5223 1.680115 393.0044 1.168823 393.4865 0.7779540 393.9687 0.8011470 394.4508 0.9600220 394.9329 0.6699220 395.4150 0.2061770 395.8971 0.9038090 396.3792 0.5281980 396.8614 0.7857670 397.3435 1.372498 397.8256 1.077087 398.3077 0.1281130 398.7898 1.909729 399.2719 4.605469 399.7540 6.442322 400.2361 6.571594 400.7183 5.487671 401.2004 4.534729 401.6825 3.316040 402.1646 2.860901 402.6467 3.999878 403.1288 5.700745 403.6110 6.751282 404.0931 6.888000 404.5752 6.673035 405.0573 6.719604 405.5394 7.041016 406.0215 7.667664 406.5037 9.394287 406.9858 10.64587 407.4679 10.20099 407.9500 8.617065 408.4321 7.432434 408.9142 7.660034 409.3964 8.878418 409.8785 9.116394 410.3606 6.983704 410.8427 5.650452 411.3248 5.820862 411.8069 6.638367 412.2891 7.286438 412.7712 7.550354 413.2533 7.757324 413.7354 8.468201 414.2175 9.999512 414.6996 10.74988 415.1818 9.830139 415.6639 8.939758 416.1460 8.899353 416.6281 9.430847 417.1102 9.745117 417.5923 9.250977 418.0745 8.250732 418.5566 7.772766 419.0387 7.972717 419.5208 8.381226 420.0029 9.044006 420.4850 9.736877 420.9672 10.36633 421.4493 10.92474 421.9314 11.05817 422.4135 10.08398 422.8956 8.083984 423.3777 6.757324 423.8599 6.786682 424.3420 6.958191 424.8241 6.011414 425.3062 4.335510 425.7883 3.356262 426.2704 4.226807 426.7526 5.888306 427.2347 6.726013 427.7168 6.692627 428.1989 6.643127 428.6810 7.225708 429.1631 7.961792 429.6453 7.746338 430.1274 6.000305 430.6095 4.605835 431.0916 4.697510 431.5737 5.675293 432.0558 6.518127 432.5380 6.988586 433.0201 7.239563 433.5022 7.310059 433.9843 7.172974 434.4664 6.864258 434.9485 5.942444 435.4307 5.078491 435.9128 4.950806 436.3949 5.391541 436.8770 5.838806 437.3591 6.007202 437.8412 5.862732 438.3234 5.293945 438.8055 3.839661 439.2876 2.586731 439.7697 1.276367 440.2518 0.4424440 440.7339 0.9061280 441.2160 2.668823 441.6982 4.746277 442.1803 6.106567 442.6624 6.777954 443.1445 6.572998 443.6266 4.349731 444.1087 2.444153 444.5909 1.515503 445.0730 1.403198 445.5551 1.881165 446.0372 2.901611 446.5193 4.076050 447.0014 4.484619 447.4836 3.844299 447.9657 3.278320 448.4478 3.061584 448.9299 2.966736 449.4120 2.778625 449.8941 2.531860 450.3763 2.549255 450.8584 3.348694 451.3405 4.666321 451.8226 5.319458 452.3047 5.094910 452.7868 4.674622 453.2690 4.117249 453.7511 3.702881 454.2332 3.987732 454.7153 5.447815 455.1974 6.796021 455.6795 6.930420 456.1617 6.088257 456.6438 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748.8063 82.99048 749.2884 82.24146 749.7705 81.10352 750.2526 79.42072 750.7347 77.16382 751.2169 75.00006 751.6990 73.05188 752.1811 71.03503 752.6632 68.61066 753.1453 66.28125 753.6274 64.73083 754.1096 63.77118 754.5917 62.45807 755.0738 60.20355 755.5559 57.43439 756.0380 54.34973 756.5201 51.19885 757.0023 49.36609 757.4844 49.14423 757.9665 49.04639 758.4486 48.01324 758.9307 46.31873 759.4128 44.87500 759.8950 43.79584 760.3771 42.75269 760.8592 42.24335 761.3413 41.24677 761.8234 38.74945 762.3055 35.63599 762.7877 33.29871 763.2698 32.14008 763.7519 31.43475 764.2340 30.81201 764.7161 30.21802 765.1982 29.56921 765.6804 28.86383 766.1625 28.22900 766.6446 27.73419 767.1267 27.00690 767.6088 25.50653 768.0909 23.17682 768.5731 21.14447 769.0552 19.58136 769.5373 18.01721 770.0194 15.80408 770.5015 13.96954 770.9836 13.82568 771.4658 14.97925 771.9479 15.31030 772.4300 13.66449 772.9121 11.54639 773.3942 9.657654 773.8763 8.134216 774.3585 7.367859 774.8406 7.279114 775.3227 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