#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:36 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1109 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000542.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_1000542 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 R060460 _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 R060460.rod _rod_data_source.block 3500000 _rod_database.code 1000542 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 143.6383 0.0000000E+00 144.1204 1.008690 144.6025 4.4158999E-02 145.0846 8.7357000E-02 145.5667 0.1726990 146.0488 2.0508001E-02 146.5310 0.1507720 147.0131 0.1940160 147.4952 1.114159 147.9773 2.283630 148.4594 3.246086 148.9415 4.051872 149.4237 5.254517 149.9058 7.754143 150.3879 10.85565 150.8700 12.45683 151.3521 11.52876 151.8342 9.905098 152.3164 9.038712 152.7985 8.893112 153.2806 9.168594 153.7627 9.654457 154.2448 10.34409 154.7269 11.36826 155.2091 12.95966 155.6912 14.75490 156.1733 16.57737 156.6554 18.41731 157.1375 20.35295 157.6196 22.50987 158.1018 24.97711 158.5839 27.40894 159.0660 29.33104 159.5481 31.56413 160.0302 34.66220 160.5123 38.74321 160.9945 43.43016 161.4766 48.09882 161.9587 53.39908 162.4408 57.59783 162.9229 60.48073 163.4050 62.45474 163.8871 63.65424 164.3693 64.15316 164.8514 64.30662 165.3335 64.96891 165.8156 65.98824 166.2977 67.72864 166.7798 70.77620 167.2620 74.48734 167.7441 78.12744 168.2262 81.56676 168.7083 84.30740 169.1904 84.88025 169.6725 83.52252 170.1547 80.40249 170.6368 74.56129 171.1189 66.73560 171.6010 59.45282 172.0831 53.90788 172.5652 49.62537 173.0474 45.14210 173.5295 40.08028 174.0116 35.67681 174.4937 33.47027 174.9758 33.31848 175.4579 33.24401 175.9401 32.76209 176.4222 32.07076 176.9043 31.03993 177.3864 29.20010 177.8685 26.92770 178.3506 25.23434 178.8328 24.11227 179.3149 22.74712 179.7970 20.57986 180.2791 18.36926 180.7612 16.84238 181.2433 16.32386 181.7255 16.44256 182.2076 16.31559 182.6897 15.69411 183.1718 15.29108 183.6539 15.28498 184.1360 15.51388 184.6181 15.87241 185.1003 16.32435 185.5824 16.78358 186.0645 16.89516 186.5466 15.48042 187.0287 15.24232 187.5108 17.26064 187.9930 20.42827 188.4751 23.42986 188.9572 25.52828 189.4393 26.82772 189.9214 27.84856 190.4035 28.08260 190.8857 28.60062 191.3678 29.41143 191.8499 30.65369 192.3320 32.56026 192.8141 35.30002 193.2962 38.80719 193.7784 42.67992 194.2605 47.56268 194.7426 52.04685 195.2247 56.02672 195.7068 59.29520 196.1889 61.44740 196.6711 62.37032 197.1532 61.77385 197.6353 59.06662 198.1174 53.51520 198.5995 46.78281 199.0816 38.93876 199.5638 30.24475 200.0459 22.53915 200.5280 16.99899 201.0101 13.30392 201.4922 10.09606 201.9743 7.178810 202.4565 4.743195 202.9386 3.141327 203.4207 2.377998 203.9028 1.684738 204.3849 0.5471650 204.8670 0.7265170 205.3492 1.709435 205.8313 2.354630 206.3134 2.643044 206.7955 2.386818 207.2776 1.431358 207.7597 0.6538620 208.2419 0.5317760 208.7240 0.7656710 209.2061 1.176292 209.6882 1.797523 210.1703 2.386406 210.6524 2.441124 211.1346 1.702896 211.6167 1.098083 212.0988 1.082283 212.5809 1.254532 213.0630 1.227249 213.5451 0.8359830 214.0273 0.2273250 214.5094 0.2789920 214.9915 0.6084060 215.4736 0.9825360 215.9557 1.271408 216.4378 1.679512 216.9200 2.398979 217.4021 3.515450 217.8842 5.012550 218.3663 6.884056 218.8484 9.901619 219.3305 12.11356 219.8127 12.79014 220.2948 12.83263 220.7769 13.29723 221.2590 14.66491 221.7411 16.45712 222.2232 17.24953 222.7054 15.64033 223.1875 14.67007 223.6696 14.67470 224.1517 15.33786 224.6338 16.39314 225.1159 17.72949 225.5980 19.20443 226.0802 20.41236 226.5623 20.65584 227.0444 21.47873 227.5265 23.40636 228.0086 25.85991 228.4907 28.13403 228.9729 29.93915 229.4550 31.34815 229.9371 32.48026 230.4192 32.92622 230.9013 33.74149 231.3834 35.43954 231.8656 37.52874 232.3477 39.18289 232.8298 40.02184 233.3119 40.54650 233.7940 41.91631 234.2761 44.30304 234.7583 46.84701 235.2404 49.21321 235.7225 51.61456 236.2046 54.56029 236.6867 58.37621 237.1688 62.43944 237.6510 65.56876 238.1331 67.60601 238.6152 69.86524 239.0973 72.90780 239.5794 76.47908 240.0615 79.99587 240.5437 83.27749 241.0258 86.56152 241.5079 90.11002 241.9900 93.89263 242.4721 98.01334 242.9542 102.8679 243.4364 108.0938 243.9185 112.7787 244.4006 116.7406 244.8827 120.0910 245.3648 123.6113 245.8469 127.1388 246.3290 128.5367 246.8112 126.1392 247.2933 120.7630 247.7754 114.6986 248.2575 107.9965 248.7396 100.9887 249.2217 93.64084 249.7039 86.14513 250.1860 79.26888 250.6681 73.37507 251.1502 68.43409 251.6323 64.23345 252.1144 60.77121 252.5966 58.18451 253.0787 56.56999 253.5608 55.75127 254.0429 55.34642 254.5250 55.29834 255.0071 55.50964 255.4893 55.67263 255.9714 56.08929 256.4535 55.90343 256.9356 54.95436 257.4177 53.24979 257.8998 50.73061 258.3820 47.20137 258.8641 42.92025 259.3462 38.76944 259.8283 34.71512 260.3104 30.86699 260.7925 26.92979 261.2747 23.23038 261.7568 20.21467 262.2389 18.09316 262.7210 16.68198 263.2031 15.67610 263.6852 15.61112 264.1674 15.14994 264.6495 13.66792 265.1316 11.85143 265.6137 10.41084 266.0958 9.657372 266.5779 9.309738 267.0601 8.738098 267.5422 7.647766 268.0243 6.750008 268.5064 6.362862 268.9885 6.129944 269.4706 5.642036 269.9528 4.756218 270.4349 3.763092 270.9170 3.310593 271.3991 3.959129 271.8812 4.211876 272.3633 3.498192 272.8455 2.720444 273.3276 2.716263 273.8097 3.601524 274.2918 4.706581 274.7739 4.921829 275.2560 3.553612 275.7382 2.797562 276.2202 3.078865 276.7024 3.616104 277.1845 3.875641 277.6666 3.792244 278.1487 3.627098 278.6308 3.653328 279.1129 4.043816 279.5951 3.990585 280.0772 3.001030 280.5593 2.061874 281.0414 1.641739 281.5235 1.776634 282.0056 2.327927 282.4878 3.248703 282.9699 4.685249 283.4520 5.418945 283.9341 5.033920 284.4162 4.468964 284.8983 3.929703 285.3805 3.512688 285.8626 3.331390 286.3447 3.486107 286.8268 3.971954 287.3089 4.536797 287.7910 5.162590 288.2732 5.876282 288.7553 6.723907 289.2374 7.662506 289.7195 8.687775 290.2016 9.840469 290.6837 10.98957 291.1659 11.38061 291.6480 10.11427 292.1301 9.143600 292.6122 8.702477 293.0943 8.767128 293.5764 9.398506 294.0586 10.64641 294.5407 12.23112 295.0228 13.39958 295.5049 13.80706 295.9870 14.19279 296.4691 14.52187 296.9513 14.86745 297.4334 15.28585 297.9155 15.79713 298.3976 16.43520 298.8797 17.27218 299.3618 18.52814 299.8440 19.56624 300.3261 20.17725 300.8082 20.69908 301.2903 21.25961 301.7724 21.93972 302.2545 23.03515 302.7367 25.00526 303.2188 28.25613 303.7009 30.73853 304.1830 32.39253 304.6651 33.42841 305.1472 33.79616 305.6294 33.60295 306.1115 33.23992 306.5936 33.09788 307.0757 33.21558 307.5578 32.50580 308.0399 31.00247 308.5221 28.82057 309.0042 25.53664 309.4863 21.56204 309.9684 17.93806 310.4505 15.37620 310.9326 13.70420 311.4148 11.81508 311.8969 8.990219 312.3790 6.790695 312.8611 5.921776 313.3432 5.866371 313.8253 5.833275 314.3075 5.480095 314.7896 4.859550 315.2717 4.088661 315.7538 2.878510 316.2359 1.935310 316.7180 1.394363 317.2001 1.112572 317.6823 0.9525220 318.1644 0.8707850 318.6465 0.8876000 319.1286 1.071800 319.6107 1.674877 320.0928 1.773655 320.5750 0.8270110 321.0571 0.2362560 321.5392 0.6070330 322.0213 0.2509420 322.5034 0.2038730 322.9855 0.1165470 323.4677 0.6169200 323.9498 1.183765 324.4319 1.763748 324.9140 2.048351 325.3961 1.643585 325.8782 0.7672230 326.3604 7.9033002E-02 326.8425 8.2203001E-02 327.3246 0.6903270 327.8067 0.9032290 328.2888 0.2525750 328.7709 0.2053030 329.2531 2.5520001E-03 329.7352 0.5412180 330.2173 0.8574220 330.6994 0.6840060 331.1815 0.1599010 331.6636 0.3403740 332.1458 1.389111 332.6279 1.660259 333.1100 0.1382480 333.5921 1.705463 334.0742 2.229733 334.5563 1.033478 335.0385 0.8000600 335.5206 1.663933 336.0027 0.9767000 336.4848 0.7894740 336.9669 1.016659 337.4490 1.741428 337.9312 3.333256 338.4133 5.608070 338.8954 7.773289 339.3775 9.076229 339.8596 9.449017 340.3417 9.870808 340.8239 10.22213 341.3060 10.73333 341.7881 11.65804 342.2702 12.84105 342.7523 13.90788 343.2344 14.58543 343.7166 14.92536 344.1987 15.32903 344.6808 15.97362 345.1629 16.52242 345.6450 16.59946 346.1271 16.70211 346.6093 17.43141 347.0914 18.98573 347.5735 21.00522 348.0556 22.83941 348.5377 24.77900 349.0198 25.87727 349.5020 25.18720 349.9841 24.47872 350.4662 25.10992 350.9483 27.11529 351.4304 29.50156 351.9125 31.21334 352.3947 32.16497 352.8768 32.99134 353.3589 33.15022 353.8410 33.71752 354.3231 35.63191 354.8052 38.24618 355.2874 40.16114 355.7695 40.31745 356.2516 39.09418 356.7337 38.72516 357.2158 40.47308 357.6979 41.33587 358.1800 40.60958 358.6621 38.86086 359.1443 36.60764 359.6264 34.04323 360.1085 31.31947 360.5906 28.67541 361.0727 26.11900 361.5548 23.62380 362.0370 21.21209 362.5191 18.84264 363.0012 16.40628 363.4833 13.92582 363.9654 11.66086 364.4475 9.924889 364.9297 8.750637 365.4118 7.542103 365.8939 6.107273 366.3760 4.864017 366.8581 3.957321 367.3402 3.362476 367.8224 3.020393 368.3045 2.923306 368.7866 3.035183 369.2687 3.342426 369.7508 4.116608 370.2329 4.459743 370.7151 3.508984 371.1972 2.280399 371.6793 1.879444 372.1614 2.698273 372.6435 3.836739 373.1256 3.948315 373.6078 2.900082 374.0899 2.731720 374.5720 4.689083 375.0541 6.960068 375.5362 8.272419 376.0183 8.630024 376.5005 8.577824 376.9826 8.211346 377.4647 7.687359 377.9468 7.694778 378.4289 8.584080 378.9110 9.277405 379.3932 8.752708 379.8753 7.632816 380.3574 7.046967 380.8395 7.609753 381.3216 8.528976 381.8037 8.740688 382.2859 8.221210 382.7680 8.073875 383.2501 9.007389 383.7322 10.56944 384.2143 11.98989 384.6964 13.21906 385.1786 14.07342 385.6607 14.09058 386.1428 13.77976 386.6249 14.25033 387.1070 15.95679 387.5891 17.80345 388.0713 18.31087 388.5534 17.64326 389.0355 17.48078 389.5176 18.23448 389.9997 19.55922 390.4818 21.61559 390.9640 24.27446 391.4461 25.87207 391.9282 25.18663 392.4103 22.72305 392.8924 20.92751 393.3745 20.85496 393.8567 20.09213 394.3388 16.96721 394.8209 12.57100 395.3030 9.144363 395.7851 7.552181 396.2672 6.882599 396.7494 5.455574 397.2315 2.592094 397.7136 0.6450120 398.1957 0.3084300 398.6778 0.5113980 399.1599 0.3615230 399.6420 0.2106250 400.1241 0.7388500 400.6063 0.7899550 401.0884 0.3459360 401.5705 3.4717999E-02 402.0526 5.2375998E-02 402.5347 3.3886001E-02 403.0168 0.5675390 403.4990 1.251606 403.9811 1.526340 404.4632 1.115070 404.9453 0.3645100 405.4274 0.1228140 405.9095 0.6887780 406.3917 1.297283 406.8738 2.026421 407.3559 2.708443 407.8380 3.081909 408.3201 3.209049 408.8022 3.517738 409.2844 4.490730 409.7665 6.170307 410.2486 7.803177 410.7307 9.922260 411.2128 11.35767 411.6949 11.26653 412.1771 10.37048 412.6592 9.890873 413.1413 10.50592 413.6234 11.59884 414.1055 11.78605 414.5876 10.77084 415.0698 9.750053 415.5519 8.760468 416.0340 8.033264 416.5161 7.614594 416.9982 7.549751 417.4803 8.173889 417.9625 10.35429 418.4446 13.73246 418.9267 15.73862 419.4088 15.54272 419.8909 15.12496 420.3730 15.94769 420.8552 17.47342 421.3373 18.56210 421.8194 18.37501 422.3015 18.05923 422.7836 19.20383 423.2657 21.78699 423.7479 24.21542 424.2300 25.82227 424.7121 26.95777 425.1942 28.25411 425.6763 29.77481 426.1584 31.11871 426.6406 32.20343 427.1227 32.97681 427.6048 33.41051 428.0869 33.52072 428.5690 33.08076 429.0511 31.90202 429.5333 29.89996 430.0154 27.27493 430.4975 23.52052 430.9796 19.61247 431.4617 15.88138 431.9438 12.43927 432.4260 9.438911 432.9081 6.947517 433.3902 5.034477 433.8723 3.935074 434.3544 4.554817 434.8365 4.492920 435.3187 3.130798 435.8008 1.417007 436.2829 7.1625002E-02 436.7650 0.7961880 437.2471 1.412212 437.7292 1.983696 438.2114 2.516567 438.6935 2.859974 439.1756 2.862427 439.6577 2.839806 440.1398 2.829365 440.6219 2.845184 441.1040 3.011303 441.5862 3.376572 442.0683 3.596897 442.5504 2.861408 443.0325 0.6030960 443.5146 0.8745350 443.9967 0.7132570 444.4789 0.2740550 444.9610 8.7104999E-02 445.4431 0.1641770 445.9252 0.4788890 446.4073 2.563911 446.8894 5.557930 447.3716 7.297409 447.8537 7.338394 448.3358 7.223946 448.8179 7.505898 449.3000 8.047241 449.7821 8.730843 450.2643 9.534233 450.7464 10.47069 451.2285 11.66581 451.7106 13.04378 452.1927 14.07366 452.6748 14.38921 453.1570 14.86618 453.6391 16.66010 454.1212 19.48341 454.6033 22.11460 455.0854 24.25809 455.5675 26.08757 456.0497 27.59000 456.5318 28.86282 457.0139 30.35287 457.4960 32.29178 457.9781 34.54236 458.4602 36.82682 458.9424 39.37981 459.4245 41.57985 459.9066 43.09891 460.3887 44.30309 460.8708 45.66881 461.3529 47.19498 461.8351 48.45078 462.3172 49.03069 462.7993 48.91219 463.2814 48.50310 463.7635 47.68114 464.2456 46.77094 464.7278 45.88769 465.2099 44.94818 465.6920 43.76375 466.1741 42.26636 466.6562 40.71853 467.1383 39.58457 467.6205 38.99310 468.1026 38.38910 468.5847 37.18847 469.0668 36.49133 469.5489 37.46777 470.0310 39.43550 470.5132 40.55162 470.9953 39.51512 471.4774 37.04103 471.9595 34.96922 472.4416 33.46712 472.9237 31.75104 473.4059 29.19668 473.8880 26.52344 474.3701 24.49129 474.8522 23.21901 475.3343 21.87169 475.8164 19.54133 476.2986 16.78188 476.7807 15.02974 477.2628 14.56103 477.7449 14.50129 478.2270 14.22791 478.7091 13.83889 479.1913 13.72986 479.6734 14.03925 480.1555 14.49928 480.6376 14.89168 481.1197 15.34411 481.6018 16.18443 482.0839 17.53561 482.5660 19.08289 483.0482 20.32887 483.5303 20.99236 484.0124 22.48418 484.4945 25.16489 484.9766 28.27151 485.4587 31.36563 485.9409 34.56424 486.4230 38.07360 486.9051 41.97581 487.3872 46.56996 487.8693 52.73005 488.3514 61.21748 488.8336 70.02325 489.3157 78.62366 489.7978 87.71291 490.2799 98.11778 490.7620 109.5789 491.2441 120.7880 491.7263 130.5616 492.2084 139.1891 492.6905 148.2740 493.1726 158.4771 493.6547 167.4928 494.1368 173.2351 494.6190 177.7572 495.1011 183.1583 495.5832 189.8695 496.0653 196.8400 496.5474 202.9656 497.0295 208.6992 497.5117 215.3463 497.9938 223.1722 498.4759 231.6087 498.9580 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