#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:53:12 +0300 (Thu, 07 Jun 2018) $ #$Revision: 989 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000446.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_1000446 loop_ _publ_author_name 'Belovitskaya, Yu.V.' 'Pekov, I.V.' 'Gobechiya, E.R.' 'Kabalov, Yu.K.' 'Subbotin, V.V.' _publ_section_title ; Crystal structure of calcioburbankite and the characteristic features of the burbankite structural type ; _journal_name_full Kristallografiya _journal_page_first 1009 _journal_page_last 1013 _journal_volume 46 _journal_year 2001 _chemical_compound_source R050646 _chemical_formula_sum 'C5 Ba0.5 Ca1.44 Ce0.78 Na2.67 O15 Sr0.55' _chemical_name_systematic ; (Na2.23 Ca0.49 Ce0.09) (Ca0.95 Ce0.69 Sr0.55 Ba0.50 Na0.44) (C O3)5 ; _space_group_IT_number 186 _symmetry_space_group_name_Hall 'P 6c -2c' _symmetry_space_group_name_H-M 'P 63 m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 10.4974 _cell_length_b 10.4974 _cell_length_c 6.4309 _cell_volume 613.714 _citation_journal_id_ASTM KRISAJ _cod_data_source_file Belovitskaya_KRISAJ_2001_1828.cif _cod_data_source_block C5Ba0.5Ca1.44Ce0.78Na2.67O15Sr0.55 _cod_original_cell_volume 613.7138 _cod_database_code 1525666 _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 R050646.rod _rod_data_source.block 3500000 _rod_database.code 1000446 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 1525666 COD http://www.crystallography.net/cod/1525666.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 153.9032 0.0000000E+00 154.3853 3.184326 154.8674 5.745605 155.3495 7.677612 155.8316 3.561157 156.3137 0.3448490 156.7959 0.6794430 157.2780 0.2503660 157.7601 0.2644040 158.2422 4.2479999E-02 158.7243 3.3325002E-02 159.2065 1.179688 159.6886 4.337646 160.1707 6.998047 160.6528 7.849609 161.1349 7.555054 161.6170 7.903320 162.0992 10.22876 162.5813 12.95178 163.0634 15.06555 163.5455 16.41431 164.0276 17.02551 164.5097 16.31689 164.9919 14.67896 165.4740 13.64807 165.9561 13.89819 166.4382 15.12634 166.9203 17.11975 167.4024 21.04700 167.8846 24.48193 168.3667 25.06421 168.8488 23.31067 169.3309 22.56763 169.8130 26.17126 170.2952 31.56763 170.7773 35.56775 171.2594 36.50012 171.7415 36.10437 172.2236 35.43591 172.7057 34.51904 173.1879 33.94458 173.6700 34.21497 174.1521 35.09021 174.6342 36.16638 175.1163 37.53674 175.5984 38.87183 176.0806 39.93372 176.5627 40.72217 177.0448 40.91614 177.5269 39.72717 178.0090 37.69885 178.4911 36.03699 178.9733 35.84192 179.4554 36.19641 179.9375 35.55920 180.4196 33.88745 180.9017 31.77161 181.3838 29.71338 181.8660 27.73792 182.3481 25.75269 182.8302 23.67810 183.3123 21.61841 183.7944 19.83240 184.2766 18.32544 184.7587 17.01831 185.2408 15.88818 185.7229 14.91296 186.2050 13.74402 186.6871 11.96155 187.1693 9.784546 187.6514 8.287109 188.1335 7.521362 188.6156 7.174316 189.0977 6.775146 189.5798 6.326538 190.0620 5.952637 190.5441 5.847534 191.0262 5.900024 191.5083 5.320190 191.9904 3.773926 192.4725 2.120117 192.9547 2.007690 193.4368 3.466797 193.9189 5.056152 194.4010 5.789673 194.8831 5.765381 195.3652 6.417725 195.8474 7.865112 196.3295 10.00391 196.8116 12.92944 197.2937 16.76001 197.7758 20.27234 198.2579 22.34180 198.7401 22.91064 199.2222 24.61804 199.7043 27.89282 200.1864 32.09937 200.6685 35.79102 201.1507 38.83826 201.6328 41.88184 202.1149 45.27930 202.5970 49.04333 203.0791 52.96387 203.5612 56.97046 204.0434 61.14075 204.5255 65.88794 205.0076 71.50720 205.4897 76.71521 205.9718 80.49023 206.4539 82.52490 206.9361 85.06445 207.4182 88.42737 207.9003 92.37488 208.3824 96.10120 208.8645 99.41357 209.3466 103.0380 209.8288 107.8711 210.3109 114.6046 210.7930 119.3236 211.2751 120.7694 211.7572 120.0244 212.2393 122.0662 212.7215 127.7883 213.2036 134.2896 213.6857 139.8271 214.1678 144.2205 214.6499 148.1875 215.1320 151.9681 215.6142 155.4027 216.0963 157.8203 216.5784 158.8442 217.0605 159.5618 217.5426 160.4017 218.0247 160.8447 218.5069 163.1404 218.9890 168.4747 219.4711 175.8663 219.9532 180.4428 220.4353 180.8724 220.9175 180.7427 221.3996 182.4085 221.8817 186.7169 222.3638 190.6795 222.8459 194.2072 223.3280 197.2068 223.8102 199.0002 224.2923 199.0814 224.7744 198.7222 225.2565 198.9293 225.7386 200.6307 226.2207 200.6184 226.7029 198.4242 227.1850 194.2460 227.6671 189.1898 228.1492 182.7072 228.6313 176.1235 229.1134 170.1655 229.5956 164.5220 230.0777 160.1721 230.5598 157.8937 231.0419 157.0574 231.5240 154.2335 232.0062 148.0046 232.4883 141.7427 232.9704 137.6558 233.4525 137.1697 233.9346 135.7374 234.4167 132.7221 234.8989 128.4865 235.3810 124.7155 235.8631 121.3738 236.3452 118.4543 236.8273 115.9412 237.3094 114.1176 237.7916 111.9982 238.2737 109.1279 238.7558 105.8648 239.2379 103.7437 239.7200 103.4316 240.2021 103.3268 240.6843 102.4351 241.1664 99.96289 241.6485 98.54413 242.1306 99.11548 242.6127 100.8276 243.0948 100.2972 243.5770 96.01050 244.0591 91.61292 244.5412 89.21155 245.0233 90.27509 245.5054 90.12317 245.9876 88.68311 246.4697 86.01489 246.9518 81.73157 247.4339 74.05261 247.9160 67.32312 248.3981 63.89807 248.8803 65.38373 249.3624 65.95526 249.8445 65.10229 250.3266 63.47400 250.8087 62.87579 251.2908 64.07819 251.7730 64.95734 252.2551 64.41949 252.7372 61.37402 253.2193 59.82410 253.7014 60.22119 254.1835 61.72021 254.6657 62.57294 255.1478 62.69305 255.6299 62.51190 256.1120 62.13470 256.5941 61.47064 257.0763 60.97516 257.5584 60.45343 258.0405 60.22327 258.5226 61.20483 259.0047 64.34839 259.4868 66.72003 259.9690 66.79175 260.4511 63.87421 260.9332 62.15649 261.4153 61.99390 261.8974 62.82623 262.3795 63.67517 262.8617 64.52930 263.3438 65.10358 263.8259 65.03064 264.3080 64.14050 264.7901 64.45184 265.2722 66.73083 265.7544 69.39722 266.2365 69.81116 266.7186 67.03754 267.2007 64.79352 267.6828 64.58771 268.1649 66.55609 268.6471 67.20612 269.1292 65.90942 269.6113 64.12903 270.0934 63.82355 270.5755 65.45477 271.0576 66.77332 271.5398 67.17719 272.0219 66.66937 272.5040 65.81714 272.9861 64.50238 273.4682 63.12775 273.9503 62.10815 274.4325 61.51929 274.9146 60.99542 275.3967 60.52753 275.8788 60.04425 276.3610 59.02985 276.8431 57.37097 277.3252 55.62604 277.8073 54.51398 278.2894 54.14709 278.7715 53.10193 279.2537 50.66766 279.7358 47.42535 280.2179 46.22223 280.7000 47.57928 281.1821 48.60443 281.6642 46.03137 282.1464 39.83051 282.6285 36.04553 283.1106 36.38171 283.5927 39.13391 284.0748 39.53363 284.5569 37.34515 285.0391 34.77313 285.5212 33.17969 286.0033 32.51581 286.4854 32.37109 286.9675 32.80017 287.4496 33.53229 287.9318 34.18823 288.4139 34.75665 288.8960 34.91217 289.3781 33.98877 289.8602 32.31976 290.3423 31.74756 290.8245 32.69196 291.3066 34.13959 291.7887 34.85577 292.2708 34.81561 292.7529 33.69623 293.2350 30.69928 293.7172 26.44635 294.1993 23.04260 294.6814 20.65179 295.1635 18.65491 295.6456 16.26135 296.1277 13.58630 296.6099 11.18494 297.0920 9.430603 297.5741 8.146973 298.0562 7.119751 298.5383 6.380554 299.0204 5.720764 299.5026 4.970459 299.9847 4.153992 300.4668 3.251099 300.9489 2.224182 301.4311 1.181213 301.9132 0.4356690 302.3953 4.0649001E-02 302.8774 0.6233520 303.3595 1.828613 303.8416 3.325989 304.3238 4.633301 304.8059 5.760193 305.2880 6.404907 305.7701 5.867432 306.2522 4.342163 306.7343 2.964600 307.2165 2.703918 307.6986 2.963745 308.1807 2.951538 308.6628 2.245300 309.1449 1.634521 309.6270 2.154541 310.1092 3.403992 310.5913 4.023132 311.0734 2.746887 311.5555 0.8083500 312.0376 0.8007810 312.5197 1.969971 313.0019 2.614746 313.4840 2.419434 313.9661 1.662659 314.4482 0.9094240 314.9303 0.3607180 315.4124 7.1837999E-02 315.8946 0.5247190 316.3767 1.107178 316.8588 1.160339 317.3409 0.4470210 317.8230 2.519531 318.3051 3.483643 318.7873 1.551941 319.2694 0.4673460 319.7515 1.444885 320.2336 1.257813 320.7157 0.6967770 321.1978 0.6770020 321.6800 2.027527 322.1621 2.596008 322.6442 1.398438 323.1263 0.2710570 323.6084 0.3445430 324.0905 0.4750980 324.5727 0.5665280 325.0548 0.9680790 325.5369 1.146484 326.0190 0.7722780 326.5012 0.6943360 326.9833 2.128113 327.4654 3.654968 327.9475 5.150940 328.4296 6.075989 328.9117 5.246704 329.3939 4.886780 329.8760 6.082520 330.3581 10.89099 330.8402 13.37738 331.3223 12.00391 331.8044 8.726807 332.2866 7.595215 332.7687 9.949951 333.2508 12.48273 333.7329 14.21344 334.2150 15.04443 334.6971 15.43011 335.1793 15.09985 335.6614 14.59094 336.1435 14.58014 336.6256 15.09808 337.1077 16.08820 337.5898 17.75885 338.0720 20.06696 338.5541 21.66211 339.0362 22.44525 339.5183 22.81360 340.0004 23.00842 340.4825 22.96808 340.9647 23.26917 341.4468 24.15948 341.9289 25.38055 342.4110 26.01105 342.8931 25.96594 343.3752 25.84186 343.8574 25.94861 344.3395 26.27997 344.8216 26.94110 345.3037 27.89740 345.7858 29.23877 346.2679 31.64282 346.7501 35.00165 347.2322 37.43518 347.7143 37.33813 348.1964 35.49042 348.6785 34.48492 349.1607 34.49036 349.6428 34.79724 350.1249 34.73425 350.6070 34.33411 351.0891 33.65271 351.5713 32.26843 352.0534 30.84174 352.5355 30.51923 353.0176 31.28058 353.4997 32.14453 353.9818 32.25775 354.4640 32.00012 354.9461 32.02124 355.4282 32.97449 355.9103 33.67963 356.3924 32.38239 356.8745 29.69531 357.3567 28.06360 357.8388 30.26886 358.3209 33.33392 358.8030 34.50775 359.2851 32.66437 359.7672 30.59601 360.2494 29.91119 360.7315 30.00262 361.2136 29.75806 361.6957 28.18933 362.1778 26.63782 362.6599 25.94434 363.1421 26.33325 363.6242 26.46118 364.1063 25.70508 364.5884 24.62946 365.0705 23.76373 365.5526 23.37469 366.0348 23.00043 366.5169 22.53668 366.9990 21.97156 367.4811 21.45300 367.9632 20.98077 368.4453 20.54443 368.9275 20.24390 369.4096 20.53101 369.8917 20.38037 370.3738 19.15863 370.8559 17.43152 371.3380 16.84698 371.8202 18.07996 372.3023 19.51642 372.7844 20.79675 373.2665 22.33093 373.7487 21.89893 374.2308 18.76111 374.7129 14.43597 375.1950 10.60327 375.6771 6.707153 376.1592 4.967834 376.6414 6.658325 377.1235 11.23804 377.6056 13.78918 378.0877 14.04095 378.5698 13.58649 379.0519 14.02234 379.5341 15.32391 380.0162 15.72498 380.4983 14.44849 380.9804 12.35406 381.4625 11.80688 381.9446 12.80438 382.4268 13.90759 382.9089 14.21307 383.3910 13.91431 383.8731 13.65515 384.3552 13.56726 384.8373 13.46014 385.3195 12.91339 385.8016 12.14948 386.2837 11.81604 386.7658 12.61072 387.2479 13.68713 387.7300 13.87347 388.2122 13.22205 388.6943 12.37018 389.1764 11.43854 389.6585 10.69727 390.1406 10.55042 390.6227 11.33191 391.1049 12.44904 391.5870 13.78790 392.0691 15.13281 392.5512 15.99274 393.0333 15.73199 393.5154 15.18317 393.9976 14.83252 394.4797 14.73096 394.9618 14.93414 395.4439 15.68311 395.9260 16.68286 396.4081 17.53680 396.8903 17.93823 397.3724 18.41876 397.8545 19.35944 398.3366 20.80609 398.8188 21.52307 399.3009 20.45270 399.7830 19.28137 400.2651 19.09387 400.7472 20.80573 401.2293 22.09314 401.7115 22.53735 402.1936 22.50781 402.6757 23.27515 403.1578 25.64618 403.6399 27.41986 404.1220 27.26294 404.6042 24.53638 405.0863 23.78632 405.5684 25.57465 406.0505 28.39313 406.5326 30.42975 407.0147 31.66589 407.4969 32.35004 407.9790 32.53375 408.4611 32.23181 408.9432 31.25861 409.4253 29.53925 409.9074 28.01404 410.3896 27.70337 410.8717 28.30023 411.3538 28.32031 411.8359 27.37457 412.3180 26.19556 412.8001 26.17889 413.2823 26.95996 413.7644 27.05347 414.2465 24.69641 414.7286 21.60455 415.2107 20.33398 415.6928 21.07526 416.1750 21.83765 416.6571 20.91492 417.1392 19.12433 417.6213 17.57037 418.1034 17.06873 418.5855 16.45538 419.0677 14.36877 419.5498 11.41986 420.0319 9.880493 420.5140 12.66986 420.9961 15.76031 421.4782 16.56476 421.9604 13.92102 422.4425 11.17944 422.9246 8.294128 423.4067 5.960999 423.8889 5.096680 424.3710 7.525330 424.8531 9.669189 425.3352 10.68695 425.8173 10.57727 426.2994 10.49103 426.7816 10.69183 427.2637 10.65234 427.7458 9.947510 428.2279 8.115417 428.7100 6.675476 429.1921 5.731689 429.6743 5.243225 430.1564 5.288818 430.6385 6.087646 431.1206 6.571533 431.6027 6.107361 432.0848 4.748291 432.5670 3.862793 433.0491 3.502014 433.5312 3.431396 434.0133 3.521851 434.4954 3.750732 434.9775 3.944641 435.4597 4.232117 435.9418 4.222168 436.4239 2.677734 436.9060 8.8806003E-02 437.3881 2.177307 437.8702 2.044373 438.3524 0.6267090 438.8345 0.8715210 439.3166 2.365723 439.7987 3.677612 440.2808 4.936890 440.7629 5.859680 441.2451 5.997498 441.7272 4.620117 442.2093 2.908875 442.6914 1.002686 443.1735 0.9135740 443.6556 1.703796 444.1378 0.5344850 444.6199 3.046631 445.1020 4.018982 445.5841 2.353271 446.0662 0.7963870 446.5483 0.3182980 447.0305 1.091309 447.5126 1.704529 447.9947 2.480896 448.4768 2.694824 448.9590 2.088318 449.4411 0.6528930 449.9232 0.9925540 450.4053 3.327209 450.8874 5.175720 451.3695 5.388672 451.8517 3.426147 452.3338 2.254272 452.8159 2.339905 453.2980 3.116089 453.7801 3.439880 454.2622 3.276611 454.7444 3.107849 455.2265 3.228088 455.7086 3.509277 456.1907 3.417847 456.6728 2.942139 457.1549 2.418701 457.6371 1.953979 458.1192 1.683044 458.6013 2.019836 459.0834 3.356750 459.5655 4.830505 460.0476 5.577148 460.5298 5.703430 461.0119 5.481750 461.4940 4.531250 461.9761 3.647522 462.4582 3.643188 462.9403 4.656311 463.4225 5.473145 463.9046 5.398010 464.3867 4.933960 464.8688 4.556274 465.3509 4.749634 465.8330 4.645203 466.3152 3.819580 466.7973 2.497620 467.2794 1.515625 467.7615 0.7496950 468.2436 0.5389400 468.7257 1.208374 469.2079 3.090515 469.6900 4.010742 470.1721 3.478088 470.6542 2.589417 471.1363 2.545532 471.6184 3.501160 472.1006 4.327332 472.5827 4.932983 473.0648 5.316406 473.5469 5.092346 474.0291 4.110413 474.5112 3.320679 474.9933 3.789734 475.4754 5.057068 475.9575 4.606689 476.4396 2.099731 476.9218 0.1746830 477.4039 0.7217410 477.8860 3.702881 478.3681 6.316895 478.8502 7.929993 479.3323 8.674316 479.8145 8.154419 480.2966 6.747070 480.7787 5.778992 481.2608 6.590637 481.7429 7.524353 482.2250 7.147644 482.7072 4.937866 483.1893 3.596436 483.6714 5.369751 484.1535 7.903198 484.6356 8.835083 485.1177 5.465393 485.5999 3.087341 486.0820 3.392639 486.5641 5.498657 487.0462 6.000366 487.5283 3.309509 488.0104 1.186829 488.4926 1.402771 488.9747 4.498840 489.4568 6.335327 489.9389 6.634583 490.4210 6.136169 490.9031 5.335815 491.3853 4.157166 491.8674 3.889404 492.3495 5.018677 492.8316 6.940002 493.3137 8.578796 493.7958 9.909729 494.2780 10.59460 494.7601 9.750916 495.2422 8.167419 495.7243 7.640625 496.2064 8.321228 496.6885 9.484436 497.1707 11.31989 497.6528 13.08582 498.1349 13.74121 498.6170 12.47949 499.0992 10.85852 499.5813 9.196533 500.0634 7.675354 500.5455 6.875000 501.0276 7.714966 501.5097 8.682495 501.9919 9.270203 502.4740 9.352051 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