#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:53:29 +0300 (Thu, 07 Jun 2018) $ #$Revision: 993 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000450.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_1000450 loop_ _publ_author_name 'Griffen, D. T.' 'Ribbe, P. H.' _publ_section_title ; Refinement of the crystal structure of celsian ; _journal_name_full 'American Mineralogist' _journal_page_first 414 _journal_page_last 418 _journal_volume 61 _journal_year 1976 _chemical_compound_source R060152 _chemical_formula_sum 'Al2 Ba O8 Si2' _chemical_name_mineral Celsian _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2yc' _symmetry_space_group_name_H-M 'I 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 115.1 _cell_angle_gamma 90 _cell_length_a 8.622 _cell_length_b 13.078 _cell_length_c 14.411 _cell_volume 1471.516 _exptl_crystal_density_diffrn 3.389 _cod_original_formula_sum 'Ba (Al2 Si2) O8' _cod_database_code 9000508 _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 R060152.rod _rod_data_source.block 3500000 _rod_database.code 1000450 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 9000508 COD http://www.crystallography.net/cod/9000508.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 145.2251 0.0000000E+00 145.7072 1.190979 146.1893 0.3842930 146.6714 0.1410220 147.1535 1.226624 147.6356 2.335114 148.1178 3.213821 148.5999 4.817444 149.0820 7.340363 149.5641 10.37672 150.0462 13.43652 150.5283 16.20517 151.0105 19.19490 151.4926 20.68217 151.9747 22.27794 152.4568 23.92203 152.9389 25.51718 153.4210 27.16721 153.9032 29.04951 154.3853 31.23555 154.8674 33.54062 155.3495 35.82936 155.8316 37.88977 156.3138 40.42302 156.7959 43.21223 157.2780 46.53526 157.7601 50.91701 158.2422 57.39793 158.7243 64.28838 159.2065 70.83440 159.6886 76.76294 160.1707 82.61795 160.6528 88.23824 161.1349 93.92145 161.6170 100.3861 162.0992 109.6708 162.5813 118.6882 163.0634 125.4669 163.5455 129.6443 164.0276 131.4879 164.5097 129.8740 164.9919 125.6276 165.4740 121.9374 165.9561 119.8505 166.4382 119.2443 166.9203 120.0577 167.4025 123.6354 167.8846 127.2258 168.3667 129.8372 168.8488 131.3318 169.3309 130.7029 169.8130 126.6870 170.2952 120.3786 170.7773 113.1751 171.2594 104.4295 171.7415 95.75308 172.2236 88.32974 172.7057 82.12337 173.1879 76.74867 173.6700 72.28961 174.1521 68.42204 174.6342 64.58148 175.1163 60.56137 175.5984 56.94241 176.0806 54.22205 176.5627 51.79173 177.0448 49.83243 177.5269 48.74118 178.0090 48.28450 178.4911 48.59930 178.9733 49.61465 179.4554 50.42468 179.9375 50.94208 180.4196 51.51808 180.9017 51.79143 181.3839 51.19701 181.8660 50.01859 182.3481 49.07368 182.8302 48.77982 183.3123 48.99129 183.7944 49.32695 184.2766 49.74113 184.7587 50.47458 185.2408 52.07562 185.7229 54.39195 186.2050 56.57150 186.6871 57.81010 187.1693 58.50792 187.6514 60.12804 188.1335 62.84746 188.6156 66.13130 189.0977 69.06235 189.5798 71.68161 190.0620 75.00490 190.5441 79.71754 191.0262 85.69580 191.5083 91.92247 191.9904 98.28650 192.4725 105.2241 192.9547 113.6670 193.4368 123.7171 193.9189 134.2551 194.4010 145.2177 194.8831 156.5000 195.3652 166.8322 195.8474 176.8576 196.3295 184.7728 196.8116 187.4509 197.2937 184.9784 197.7758 176.9409 198.2579 161.4215 198.7401 138.2476 199.2222 115.5035 199.7043 93.44868 200.1864 72.84947 200.6685 55.37837 201.1507 41.24614 201.6328 29.70999 202.1149 20.60384 202.5970 14.03389 203.0791 8.767944 203.5612 4.919022 204.0434 2.253082 204.5255 0.3481750 205.0076 0.6561280 205.4897 1.460190 205.9718 2.604156 206.4539 4.243286 206.9361 5.244751 207.4182 5.309891 207.9003 4.763596 208.3824 4.709381 208.8645 5.320129 209.3466 5.973419 209.8288 6.262146 210.3109 6.082626 210.7930 6.046631 211.2751 6.413933 211.7572 6.911255 212.2393 6.424461 212.7215 4.601929 213.2036 2.578934 213.6857 1.053986 214.1678 0.1123350 214.6499 0.5718690 215.1321 0.8193970 215.6142 0.8472600 216.0963 1.618408 216.5784 3.275177 217.0605 5.385254 217.5426 7.748260 218.0248 10.46169 218.5069 13.05084 218.9890 15.34219 219.4711 17.47009 219.9532 20.22954 220.4353 24.15594 220.9175 27.87287 221.3996 30.57246 221.8817 32.09532 222.3638 32.95665 222.8459 33.11843 223.3280 32.63760 223.8102 31.78808 224.2923 30.36922 224.7744 28.85881 225.2565 27.44128 225.7386 25.73638 226.2208 25.03299 226.7029 25.46199 227.1850 26.98538 227.6671 29.44627 228.1492 33.04073 228.6313 37.28845 229.1135 41.96634 229.5956 47.41025 230.0777 52.60448 230.5598 57.42850 231.0419 61.95585 231.5240 66.68089 232.0062 71.84911 232.4883 76.88705 232.9704 81.35289 233.4525 84.69231 233.9346 88.66206 234.4167 93.48335 234.8989 99.02959 235.3810 104.6597 235.8631 110.2424 236.3452 116.1718 236.8273 122.7525 237.3095 130.1428 237.7916 137.7960 238.2737 145.6505 238.7558 153.7680 239.2379 162.5544 239.7200 172.1510 240.2022 182.2290 240.6843 192.6716 241.1664 203.3372 241.6485 214.7356 242.1306 227.2884 242.6127 240.6382 243.0949 253.0004 243.5770 264.2834 244.0591 274.7698 244.5412 284.6727 245.0233 294.8778 245.5054 302.7872 245.9876 308.6641 246.4697 312.1448 246.9518 312.2470 247.4339 309.0777 247.9160 302.3521 248.3981 291.4988 248.8803 274.2531 249.3624 258.0772 249.8445 243.0559 250.3266 229.1873 250.8087 216.3929 251.2909 204.6264 251.7730 194.1719 252.2551 185.2312 252.7372 177.6073 253.2193 171.8939 253.7014 168.6205 254.1836 167.0618 254.6657 165.7455 255.1478 164.9775 255.6299 163.9164 256.1120 162.4216 256.5941 161.0023 257.0763 157.5008 257.5584 151.5303 258.0405 143.6896 258.5226 135.2420 259.0047 126.1244 259.4868 116.3717 259.9690 105.7106 260.4511 93.58413 260.9332 83.18966 261.4153 74.81388 261.8974 67.78080 262.3795 60.99989 262.8617 54.08913 263.3438 48.09860 263.8259 43.42455 264.3080 40.23537 264.7901 37.04684 265.2722 33.84825 265.7544 30.84626 266.2365 28.34331 266.7186 26.42395 267.2007 24.57802 267.6829 22.66620 268.1650 20.67180 268.6471 19.24854 269.1292 18.49419 269.6113 18.01884 270.0934 17.39783 270.5756 16.62938 271.0577 15.99710 271.5398 15.53465 272.0219 15.20795 272.5040 15.10717 272.9861 15.27932 273.4683 15.51007 273.9504 15.53653 274.4325 15.26267 274.9146 15.22451 275.3967 15.51182 275.8788 15.50608 276.3610 15.93089 276.8431 16.02129 277.3252 15.79521 277.8073 14.30468 278.2894 14.44693 278.7715 13.93482 279.2537 13.39583 279.7358 13.76785 280.2179 12.46126 280.7000 12.81884 281.1821 12.51212 281.6642 12.50942 282.1464 11.84831 282.6285 11.39060 283.1106 11.04166 283.5927 10.87824 284.0748 11.15687 284.5569 11.93703 285.0391 12.61302 285.5212 12.58127 286.0033 11.92497 286.4854 11.64336 286.9675 11.86754 287.4496 12.51053 287.9318 13.46469 288.4139 14.74068 288.8960 16.14982 289.3781 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316.3767 7.192291 316.8588 6.368637 317.3409 5.667953 317.8231 5.097916 318.3052 4.665863 318.7873 4.736229 319.2694 4.621407 319.7515 3.843903 320.2336 2.312660 320.7158 1.164215 321.1979 1.023308 321.6800 1.276779 322.1621 1.373909 322.6442 1.061951 323.1263 0.7309110 323.6085 0.5437010 324.0906 0.4788740 324.5727 0.1814270 325.0548 0.6259840 325.5369 1.531204 326.0190 2.283371 326.5012 3.024536 326.9833 3.424339 327.4654 3.262764 327.9475 2.684563 328.4296 2.272232 328.9117 2.094139 329.3939 2.023880 329.8760 2.022690 330.3581 2.174820 330.8402 2.245888 331.3223 2.224907 331.8044 2.129944 332.2866 1.995964 332.7687 1.834229 333.2508 1.623878 333.7329 1.377609 334.2150 1.123726 334.6971 0.6741490 335.1793 7.8544997E-02 335.6614 0.9291840 336.1435 1.568314 336.6256 1.867386 337.1077 2.318756 337.5899 3.067253 338.0720 4.107140 338.5541 5.123413 339.0362 6.131287 339.5183 7.107544 340.0005 8.021774 340.4826 8.882217 340.9647 9.661285 341.4468 10.26394 341.9289 10.82723 342.4110 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369.4096 3.803665 369.8917 3.239784 370.3738 2.841370 370.8560 2.578354 371.3381 2.364006 371.8202 2.121918 372.3023 2.028221 372.7844 2.125557 373.2665 2.383095 373.7487 2.960182 374.2308 3.923218 374.7129 5.139351 375.1950 6.521950 375.6771 8.209465 376.1592 9.622131 376.6414 10.52779 377.1235 10.99162 377.6056 11.82362 378.0877 13.18208 378.5698 14.37818 379.0519 14.63795 379.5341 13.95869 380.0162 13.71970 380.4983 14.25902 380.9804 15.23336 381.4625 15.86337 381.9446 16.16756 382.4268 16.42918 382.9089 16.69215 383.3910 16.98693 383.8731 17.49225 384.3553 18.22944 384.8374 19.12376 385.3195 20.05560 385.8016 21.09664 386.2837 22.39945 386.7658 24.06480 387.2480 25.93372 387.7301 27.92846 388.2122 30.01791 388.6943 32.00818 389.1764 33.71954 389.6585 35.30294 390.1407 36.92200 390.6228 38.87215 391.1049 40.51698 391.5870 41.42782 392.0691 41.67841 392.5512 41.50116 393.0334 41.64658 393.5155 40.96210 393.9976 38.50717 394.4797 33.72752 394.9618 28.64909 395.4439 23.39891 395.9261 18.36822 396.4082 14.09012 396.8903 10.79535 397.3724 8.091690 397.8545 5.958328 398.3366 4.405975 398.8188 2.979477 399.3009 1.339600 399.7830 2.1850999E-02 400.2651 0.6017380 400.7472 0.2207640 401.2293 0.5871660 401.7115 0.1044850 402.1936 0.8675690 402.6757 1.196785 403.1578 0.5565870 403.6399 0.1661990 404.1220 0.5697330 404.6042 0.5727080 405.0863 0.7391280 405.5684 1.067955 406.0505 1.555641 406.5326 2.174828 407.0147 2.915291 407.4969 3.917610 407.9790 5.326157 408.4611 7.009537 408.9432 8.365608 409.4254 9.349785 409.9075 10.40720 410.3896 12.04733 410.8717 14.11160 411.3538 15.88593 411.8359 17.21770 412.3181 18.30005 412.8002 19.39777 413.2823 20.46198 413.7644 21.38667 414.2465 21.99208 414.7286 22.47138 415.2108 23.11162 415.6929 23.92288 416.1750 24.74886 416.6571 25.41021 417.1392 26.02381 417.6213 26.76617 418.1035 27.54930 418.5856 28.62381 419.0677 30.16493 419.5498 32.13054 420.0319 34.29935 420.5140 36.75468 420.9962 39.29094 421.4783 41.72514 421.9604 43.82698 422.4425 46.36526 422.9246 49.62772 423.4067 53.35654 423.8889 57.24814 424.3710 61.63665 424.8531 65.77430 425.3352 69.34068 425.8173 72.33477 426.2994 75.55185 426.7816 79.72744 427.2637 83.34768 427.7458 85.51295 428.2279 86.35343 428.7100 85.39428 429.1921 82.36089 429.6743 77.68839 430.1564 72.41942 430.6385 66.55602 431.1206 60.08195 431.6028 52.68608 432.0849 44.38542 432.5670 36.96219 433.0491 30.37074 433.5312 24.74345 434.0133 20.42844 434.4955 17.26991 434.9776 14.17469 435.4597 10.73890 435.9418 7.400703 436.4239 5.112411 436.9060 3.777748 437.3882 2.650787 437.8703 1.249718 438.3524 0.2270280 438.8345 1.512306 439.3166 2.580902 439.7987 3.447731 440.2809 4.078979 440.7630 4.527596 441.2451 4.870178 441.7272 5.143311 442.2093 5.314941 442.6914 5.421234 443.1736 5.437515 443.6557 5.204361 444.1378 4.585732 444.6199 3.747589 445.1020 2.786964 445.5841 1.683861 446.0663 0.5290450 446.5484 0.6062700 447.0305 1.800224 447.5126 3.197136 447.9947 4.998955 448.4768 6.734352 448.9590 8.262077 449.4411 9.567772 449.9232 11.01457 450.4053 12.63943 450.8874 14.37038 451.3695 16.07829 451.8517 17.67532 452.3338 19.71960 452.8159 22.37021 453.2980 25.33324 453.7801 27.98244 454.2622 30.25769 454.7444 32.76390 455.2265 35.75806 455.7086 39.20239 456.1907 42.81087 456.6729 46.62950 457.1550 50.61209 457.6371 55.00089 458.1192 59.54520 458.6013 63.84105 459.0834 67.63711 459.5656 71.18671 460.0477 74.65581 460.5298 78.10760 461.0119 81.49878 461.4940 85.11240 461.9761 88.48561 462.4583 91.42523 462.9404 93.98059 463.4225 95.54159 463.9046 95.46133 464.3867 94.43523 464.8688 93.12469 465.3510 91.79609 465.8331 90.07088 466.3152 87.47205 466.7973 84.33910 467.2794 81.90362 467.7615 80.35273 468.2437 79.36883 468.7258 78.87583 469.2079 78.90684 469.6900 79.34077 470.1721 80.48389 470.6542 81.68884 471.1364 82.49422 471.6185 83.18040 472.1006 82.30582 472.5827 79.43279 473.0648 74.95296 473.5469 69.79741 474.0291 63.90569 474.5112 58.05762 474.9933 52.55860 475.4754 47.44954 475.9575 42.85013 476.4396 38.74118 476.9218 35.30919 477.4039 33.00298 477.8860 31.54734 478.3681 30.32526 478.8503 29.06136 479.3324 28.04801 479.8145 27.50797 480.2966 27.44599 480.7787 27.88249 481.2608 29.06048 481.7430 30.56915 482.2251 32.08220 482.7072 33.50536 483.1893 35.26749 483.6714 37.42706 484.1535 40.04494 484.6357 43.17525 485.1178 46.72528 485.5999 50.92676 486.0820 55.83469 486.5641 61.40108 487.0462 67.61964 487.5284 74.09216 488.0105 81.76586 488.4926 91.09421 488.9747 102.0400 489.4568 114.3337 489.9389 127.7450 490.4211 142.7470 490.9032 159.7866 491.3853 178.9947 491.8674 199.3029 492.3495 220.4691 492.8316 242.4463 493.3138 265.5750 493.7959 289.7939 494.2780 313.4245 494.7601 335.4347 495.2422 356.0876 495.7243 375.0616 496.2065 392.5273 496.6886 409.3110 497.1707 426.0223 497.6528 442.9483 498.1349 460.4244 498.6170 478.1997 499.0992 497.3166 499.5813 518.7780 500.0634 542.1690 500.5455 566.6586 501.0276 590.9681 501.5097 617.1240 501.9919 646.5569 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