#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:16 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1104 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000537.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_1000537 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 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 R060152.rod _rod_data_source.block 3500000 _rod_database.code 1000537 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 145.0582 0.0000000E+00 145.5403 0.2386020 146.0224 0.4168400 146.5045 0.5177040 146.9866 0.4094120 147.4688 0.1314050 147.9509 3.7239000E-02 148.4330 4.9343001E-02 148.9151 0.1067240 149.3972 0.3405420 149.8793 0.7523960 150.3615 1.183136 150.8436 1.394939 151.3257 1.173264 151.8078 0.7406350 152.2899 0.6360970 152.7720 1.047096 153.2542 1.470387 153.7363 1.671528 154.2184 1.750374 154.7005 1.863071 155.1826 2.118137 155.6647 2.496494 156.1469 2.810883 156.6290 2.975594 157.1111 3.151215 157.5932 3.320995 158.0753 3.530594 158.5574 3.863335 159.0396 4.402771 159.5217 5.175686 160.0038 5.936638 160.4859 6.674568 160.9680 7.425083 161.4501 8.209595 161.9323 9.016651 162.4144 9.798691 162.8965 10.47891 163.3786 10.99660 163.8607 11.75402 164.3428 12.84726 164.8250 14.07164 165.3071 15.31643 165.7892 16.55330 166.2713 17.76547 166.7534 18.98575 167.2355 20.20955 167.7177 21.26246 168.1998 22.35437 168.6819 23.19312 169.1640 23.42034 169.6461 22.95132 170.1282 21.90769 170.6104 20.20924 171.0925 17.94516 171.5746 15.71720 172.0567 13.67924 172.5388 11.85652 173.0209 10.35451 173.5031 9.299290 173.9852 8.461483 174.4673 7.534561 174.9494 6.555054 175.4315 5.760559 175.9136 5.331062 176.3958 5.108276 176.8779 4.840248 177.3600 4.478687 177.8421 4.101456 178.3242 3.844425 178.8063 3.722931 179.2885 3.670464 179.7706 3.665649 180.2527 3.781296 180.7348 3.719318 181.2169 3.308521 181.6990 2.854618 182.1812 2.458736 182.6633 2.165728 183.1454 1.969400 183.6275 1.853798 184.1096 1.881962 184.5917 1.879004 185.0738 1.774189 185.5560 1.687746 186.0381 1.753805 186.5202 1.987200 187.0023 2.242424 187.4844 2.259085 187.9665 1.723993 188.4487 1.451902 188.9308 1.625004 189.4129 1.959707 189.8950 2.184052 190.3771 2.208685 190.8592 2.154032 191.3414 2.258976 191.8235 2.620962 192.3056 2.958654 192.7877 3.246067 193.2698 3.491390 193.7519 3.693275 194.2341 3.843332 194.7162 3.979050 195.1983 4.197620 195.6804 4.536953 196.1625 4.815989 196.6446 5.013851 197.1268 5.112720 197.6089 5.078274 198.0910 4.906624 198.5731 4.570555 199.0552 3.992298 199.5373 3.115395 200.0195 2.311228 200.5016 1.829885 200.9837 1.611654 201.4658 1.347706 201.9479 0.8896200 202.4300 0.4094450 202.9122 0.1417030 203.3943 6.2711999E-02 203.8764 3.3057999E-02 204.3585 4.3543000E-02 204.8406 0.1658880 205.3227 0.3168490 205.8048 0.5815260 206.2870 0.7996900 206.7691 0.8290810 207.2512 0.6597710 207.7333 0.4357930 208.2154 0.3182410 208.6975 0.3314300 209.1797 0.3082810 209.6618 0.1449320 210.1439 1.1723000E-02 210.6260 6.9587998E-02 211.1081 1.6710000E-02 211.5902 8.0254003E-02 212.0724 0.1459580 212.5545 0.1856590 213.0366 0.1763060 213.5187 0.1083850 214.0008 1.2260000E-03 214.4829 0.1525420 214.9651 0.3452910 215.4472 0.5409260 215.9293 0.6961040 216.4114 0.8317380 216.8935 0.8761290 217.3756 0.6399140 217.8578 0.4538750 218.3399 0.6200900 218.8220 1.171190 219.3041 1.837408 219.7862 2.188715 220.2683 1.964304 220.7505 1.916555 221.2326 2.146893 221.7147 2.471621 222.1968 2.777407 222.6789 3.027342 223.1610 3.212189 223.6432 3.312752 224.1253 3.261112 224.6074 3.260071 225.0895 3.337410 225.5716 3.450726 226.0537 3.559704 226.5358 3.654160 227.0180 3.754383 227.5001 3.891560 227.9822 4.079638 228.4643 4.261843 228.9464 4.429533 229.4285 4.592281 229.9107 4.738325 230.3928 4.862619 230.8749 5.027792 231.3570 5.339830 231.8391 5.814056 232.3212 6.252594 232.8034 6.577656 233.2855 6.867607 233.7676 7.248898 234.2497 7.761868 234.7318 8.262106 235.2139 8.512428 235.6961 8.550558 236.1782 8.735306 236.6603 9.214508 237.1424 9.876472 237.6245 10.56648 238.1066 11.27571 238.5888 11.99218 239.0709 12.74727 239.5530 13.51547 240.0351 14.20271 240.5172 14.65355 240.9993 15.02844 241.4815 15.66237 241.9636 16.65905 242.4457 17.70708 242.9278 18.60427 243.4099 19.38585 243.8920 20.10554 244.3742 20.85983 244.8563 21.55461 245.3384 21.95255 245.8205 21.98161 246.3026 21.85522 246.7847 21.70552 247.2668 21.49951 247.7490 21.17629 248.2311 20.73294 248.7132 20.14362 249.1953 19.29874 249.6774 18.08171 250.1595 16.84373 250.6417 15.66683 251.1238 14.57826 251.6059 13.62318 252.0880 12.82378 252.5701 12.16785 253.0522 11.62218 253.5344 11.21434 254.0165 10.87903 254.4986 10.61650 254.9807 10.39478 255.4628 10.18098 255.9449 9.963737 256.4271 9.741646 256.9092 9.526997 257.3913 9.396393 257.8734 9.111191 258.3555 8.555759 258.8376 7.888546 259.3198 7.232895 259.8019 6.636591 260.2840 6.101868 260.7661 5.645275 261.2482 5.314518 261.7303 4.983934 262.2125 4.606495 262.6946 4.228224 263.1767 3.906990 263.6588 3.648453 264.1409 3.397095 264.6230 3.035751 265.1052 2.417391 265.5873 2.029572 266.0694 1.984961 266.5515 2.060192 267.0336 2.146667 267.5157 2.216274 267.9979 2.242992 268.4800 2.113880 268.9621 1.719282 269.4442 1.462185 269.9263 1.452351 270.4084 1.502399 270.8906 1.440186 271.3727 1.253567 271.8548 1.079857 272.3369 1.098227 272.8190 1.430859 273.3011 1.566689 273.7833 1.332859 274.2654 1.089561 274.7475 1.063557 275.2296 1.243343 275.7117 1.444057 276.1938 1.490385 276.6760 1.323927 277.1581 1.266659 277.6402 1.504837 278.1223 1.684605 278.6044 1.585918 279.0865 1.268486 279.5686 0.9540350 280.0508 0.8162310 280.5329 0.8567490 281.0150 0.9648210 281.4971 1.246681 281.9792 1.474493 282.4613 1.487595 282.9435 1.373690 283.4256 1.366385 283.9077 1.640554 284.3898 2.141848 284.8719 2.360794 285.3540 2.072029 285.8362 1.803116 286.3183 1.678169 286.8004 1.669304 287.2825 1.730242 287.7646 1.845428 288.2467 1.989870 288.7289 2.075106 289.2110 1.990456 289.6931 1.986786 290.1752 2.184034 290.6573 2.464081 291.1394 2.641993 291.6216 2.641409 292.1037 2.563437 292.5858 2.628115 293.0679 2.980606 293.5500 3.193926 294.0321 3.098192 294.5143 2.898317 294.9964 2.813433 295.4785 2.902647 295.9606 3.107450 296.4427 3.357195 296.9248 3.674330 297.4070 3.970732 297.8891 4.329756 298.3712 4.615465 298.8533 4.606657 299.3354 4.299580 299.8175 4.041733 300.2997 4.208689 300.7818 4.889088 301.2639 5.471964 301.7460 5.957848 302.2281 6.345211 302.7102 6.590403 303.1924 6.713335 303.6745 6.833717 304.1566 7.036394 304.6387 7.324064 305.1208 7.657890 305.6029 8.273300 306.0851 8.709738 306.5672 8.678490 307.0493 8.262344 307.5314 7.736717 308.0135 7.249266 308.4956 6.774990 308.9778 6.209948 309.4599 5.421709 309.9420 4.720186 310.4241 4.242195 310.9062 3.917917 311.3883 3.640238 311.8705 3.382229 312.3526 3.100985 312.8347 2.678471 313.3168 2.019947 313.7989 1.461084 314.2810 1.056953 314.7632 0.7922520 315.2453 0.6726550 315.7274 0.7053680 316.2095 0.8088930 316.6916 0.8800830 317.1737 0.9146350 317.6559 0.9356060 318.1380 0.9577200 318.6201 0.9585760 319.1022 0.9111120 319.5843 0.8132290 320.0664 0.6897300 320.5485 0.5447080 321.0306 0.3778400 321.5128 0.3220880 321.9949 0.4680770 322.4770 0.6447810 322.9591 0.8011930 323.4412 0.9083190 323.9233 0.8493160 324.4055 0.4867630 324.8876 0.1009650 325.3697 0.3409860 325.8518 0.1221770 326.3339 0.4905910 326.8160 0.3720190 327.2982 5.9959002E-02 327.7803 0.4345170 328.2624 0.5880220 328.7445 0.5647950 329.2266 0.4605710 329.7087 0.1907410 330.1909 1.0930001E-03 330.6730 2.7799999E-04 331.1551 8.2069002E-02 331.6372 9.3603000E-02 332.1193 1.1234000E-02 332.6014 0.1313800 333.0836 9.2639998E-02 333.5657 0.2376120 334.0478 0.3006400 334.5299 0.2307510 335.0120 0.8331260 335.4941 1.017218 335.9763 0.7541180 336.4584 0.4264680 336.9405 0.4013370 337.4226 0.7148110 337.9047 0.9069600 338.3868 0.8579900 338.8690 0.8179300 339.3511 0.8984220 339.8332 1.096014 340.3153 1.392357 340.7974 1.798393 341.2795 2.276945 341.7617 2.570761 342.2438 2.486160 342.7259 2.476528 343.2080 2.687405 343.6901 3.031876 344.1722 3.388443 344.6544 3.699926 345.1365 3.946177 345.6186 4.106142 346.1007 4.073214 346.5828 4.195232 347.0649 4.546211 347.5471 4.952997 348.0292 5.267797 348.5113 5.475809 348.9934 5.679317 349.4755 5.992922 349.9576 6.447498 350.4398 6.857937 350.9219 7.164549 351.4040 7.494045 351.8861 7.891657 352.3682 8.372833 352.8503 8.957458 353.3325 9.671539 353.8146 10.48352 354.2967 11.05820 354.7788 11.20217 355.2609 11.33769 355.7430 11.62460 356.2252 11.93662 356.7073 12.08523 357.1894 11.97907 357.6715 11.68736 358.1536 11.38700 358.6357 11.17863 359.1179 10.79582 359.5999 10.15098 360.0821 9.385153 360.5642 8.571644 361.0463 7.742077 361.5284 6.950867 362.0105 6.259205 362.4926 5.674253 362.9748 5.167055 363.4569 4.774992 363.9390 4.420908 364.4211 4.089212 364.9032 3.767639 365.3853 3.451387 365.8675 3.144695 366.3496 2.838848 366.8317 2.439013 367.3138 1.740252 367.7959 1.217312 368.2780 1.050739 368.7602 1.082132 369.2423 1.124689 369.7244 1.098896 370.2065 1.036705 370.6886 0.9921550 371.1707 0.9486370 371.6529 0.9691890 372.1350 1.159231 372.6171 1.340818 373.0992 1.386925 373.5813 1.286272 374.0634 1.131041 374.5456 0.9939840 375.0277 0.8731590 375.5098 0.8126600 375.9919 0.8380930 376.4740 0.9034040 376.9561 1.008310 377.4383 1.134113 377.9204 1.241655 378.4025 1.308882 378.8846 1.342810 379.3667 1.367754 379.8488 1.396074 380.3310 1.392670 380.8131 1.270285 381.2952 1.133129 381.7773 1.105831 382.2594 1.237965 382.7415 1.404114 383.2237 1.469816 383.7058 1.473215 384.1879 1.459974 384.6700 1.370192 385.1521 1.343851 385.6342 1.525345 386.1164 1.910587 386.5985 2.274117 387.0806 2.482512 387.5627 2.588640 388.0448 2.671867 388.5269 2.707783 389.0091 2.767624 389.4912 2.949522 389.9733 3.209934 390.4554 3.434042 390.9375 3.600956 391.4196 3.702896 391.9018 3.747295 392.3839 3.764599 392.8660 3.789003 393.3481 3.886311 393.8302 3.953405 394.3123 3.793558 394.7945 3.366816 395.2766 2.884369 395.7587 2.384853 396.2408 1.892185 396.7229 1.446526 397.2050 1.051258 397.6872 0.7243820 398.1693 0.4936580 398.6514 0.3691940 399.1335 0.2527560 399.6156 0.1477470 400.0977 4.2116001E-02 400.5798 9.9578999E-02 401.0620 0.2589570 401.5441 0.3395100 402.0262 0.2524870 402.5083 6.2077001E-02 402.9904 -0.2273014 403.4725 0.1837322 403.9547 0.4143028 404.4368 0.4741080 404.9189 -0.1483145 405.4010 0.1102184 405.8831 1.5704481E-02 406.3652 -9.3286335E-02 406.8474 0.2892370 407.3295 -0.2339568 407.8116 0.1407721 408.2937 0.1570667 408.7758 0.3374079 409.2579 0.1625216 409.7401 0.1126630 410.2222 0.2622070 410.7043 0.2209950 411.1864 1.4732000E-02 411.6685 0.1297130 412.1506 0.1626340 412.6328 0.1900180 413.1149 0.2319490 413.5970 0.2745550 414.0791 0.3097690 414.5612 0.3332900 415.0433 0.3284820 415.5255 0.2479550 416.0076 4.1627999E-02 416.4897 6.6959001E-02 416.9718 1.4914000E-02 417.4539 0.1316990 417.9360 0.2241920 418.4182 0.2894730 418.9003 0.3418250 419.3824 0.3851300 419.8645 0.4247490 420.3466 0.4845050 420.8287 0.5607930 421.3109 0.6653000 421.7930 0.7986470 422.2751 0.9611430 422.7572 1.155630 423.2393 1.383512 423.7214 1.638176 424.2036 1.940475 424.6857 2.285442 425.1678 2.551725 425.6499 2.669397 426.1320 2.751589 426.6141 2.923777 427.0963 3.171425 427.5784 3.379868 428.0605 3.538284 428.5426 3.613897 429.0247 3.526827 429.5068 3.265150 429.9890 2.975283 430.4711 2.747421 430.9532 2.558870 431.4353 2.333973 431.9174 2.044065 432.3995 1.758923 432.8817 1.516560 433.3638 1.305330 433.8459 1.092358 434.3280 0.8650880 434.8101 0.6574000 435.2922 0.5303420 435.7744 0.5200140 436.2565 0.4348470 436.7386 0.1697580 437.2207 9.3533002E-02 437.7028 0.2409950 438.1849 0.2693560 438.6671 0.2013970 439.1492 3.7475999E-02 439.6313 0.1941930 440.1134 0.3225820 440.5955 0.1330530 441.0776 0.1074160 441.5598 0.4232060 442.0418 0.8640730 442.5240 1.200741 443.0061 1.376585 443.4882 1.502836 443.9703 1.707823 444.4524 1.983292 444.9345 2.381504 445.4167 3.050528 445.8988 3.696283 446.3809 4.189350 446.8630 4.580067 447.3451 4.980057 447.8272 5.444633 448.3094 5.964201 448.7915 6.531029 449.2736 7.182016 449.7557 7.772604 450.2378 8.225727 450.7199 8.635727 451.2021 9.010908 451.6842 9.369804 452.1663 9.867313 452.6484 10.74416 453.1305 11.89023 453.6126 12.75641 454.0948 13.19390 454.5769 13.61916 455.0590 14.29745 455.5411 15.15999 456.0232 16.12111 456.5053 17.19196 456.9875 18.30829 457.4696 19.40532 457.9517 20.49366 458.4338 21.66812 458.9159 22.99018 459.3980 24.35989 459.8802 25.65446 460.3623 26.89428 460.8444 27.99873 461.3265 28.94277 461.8086 29.70393 462.2907 30.32193 462.7729 30.78701 463.2550 31.01738 463.7371 30.98901 464.2192 30.64577 464.7013 29.65801 465.1834 27.55581 465.6656 25.47274 466.1477 23.46534 466.6298 21.58119 467.1119 19.89313 467.5940 18.39452 468.0761 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