#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:23 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1170 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000589.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_1000589 loop_ _publ_author_name 'Rastsvetaeva, R. K.' 'Chukanov, N. V.' _publ_section_title ; Crystal structure and microtwinning of a new mineral clinobarylite, BaBe2Si2O7 ; _journal_name_full 'Doklady Akademii Nauk' _journal_page_first 205 _journal_page_last 207 _journal_volume 388 _journal_year 2003 _chemical_compound_source R060606 _chemical_formula_sum 'Ba Be2 O7 Si2' _chemical_name_mineral Clinobarylite _space_group_IT_number 6 _symmetry_space_group_name_Hall 'P -2x' _symmetry_space_group_name_H-M 'P m 1 1' _cell_angle_alpha 89.94 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.618 _cell_length_b 4.904 _cell_length_c 4.655 _cell_volume 265.217 _exptl_crystal_density_diffrn 4.051 _cod_original_formula_sum 'Ba Be2 Si2 O7' _cod_database_code 9016137 _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 R060606.rod _rod_data_source.block 3500000 _rod_database.code 1000589 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 9016137 COD http://www.crystallography.net/cod/9016137.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 116.7517 0.0000000E+00 117.2339 6.8297997E-02 117.7160 7.1700998E-02 118.1981 5.5603001E-02 118.6802 2.3560001E-02 119.1623 0.2016910 119.6444 0.5902400 120.1266 1.086792 120.6087 1.656662 121.0908 2.331924 121.5729 3.161514 122.0550 4.228668 122.5371 5.295212 123.0193 6.088089 123.5014 6.559845 123.9835 7.133636 124.4656 8.203171 124.9477 9.405975 125.4298 10.50157 125.9120 11.53362 126.3941 12.24347 126.8762 11.92525 127.3583 9.876434 127.8404 7.930542 128.3225 6.687912 128.8047 5.901596 129.2868 5.184830 129.7689 4.245178 130.2510 3.132843 130.7331 2.366959 131.2152 2.284851 131.6974 2.247192 132.1795 2.021118 132.6616 1.699921 133.1437 1.534210 133.6258 1.744598 134.1079 2.380798 134.5901 3.155792 135.0722 4.246155 135.5543 5.309799 136.0364 6.280640 136.5185 7.104065 137.0006 7.564621 137.4828 7.344086 137.9649 6.286591 138.4470 5.277161 138.9291 4.368881 139.4112 3.899948 139.8933 3.553558 140.3755 3.301575 140.8576 3.164566 141.3397 2.981674 141.8218 3.079178 142.3039 3.411530 142.7860 3.969528 143.2681 4.753494 143.7503 5.714630 144.2324 6.654755 144.7145 8.061844 145.1966 10.49556 145.6787 13.94153 146.1608 17.40123 146.6430 20.10454 147.1251 22.02957 147.6072 23.44016 148.0893 24.40393 148.5714 24.81415 149.0535 24.48439 149.5357 23.39427 150.0178 21.76958 150.4999 19.84572 150.9820 17.24327 151.4641 15.16785 151.9462 13.94769 152.4284 13.05516 152.9105 12.06305 153.3926 10.81863 153.8747 9.462616 154.3568 8.352203 154.8389 7.707718 155.3211 7.082870 155.8032 6.347000 156.2853 5.647247 156.7674 5.233215 157.2495 5.249359 157.7316 5.536636 158.2138 5.401642 158.6959 4.621140 159.1780 3.741791 159.6601 2.827972 160.1422 1.907089 160.6243 1.007202 161.1065 0.1117710 161.5886 0.7113650 162.0707 1.216995 162.5528 1.223129 163.0349 1.117630 163.5170 1.221039 163.9991 1.490509 164.4813 1.482147 164.9634 0.8068700 165.4455 0.3402710 165.9276 1.471451 166.4097 2.655502 166.8918 3.715668 167.3740 4.328598 167.8561 4.371399 168.3382 4.544495 168.8203 5.439926 169.3024 6.665558 169.7845 7.746338 170.2667 8.393860 170.7488 8.876923 171.2309 9.773682 171.7130 11.13478 172.1951 12.84172 172.6772 14.91061 173.1594 17.28822 173.6415 19.86848 174.1236 22.57397 174.6057 25.31076 175.0878 28.10156 175.5699 31.18736 176.0521 34.12033 176.5342 37.27811 177.0163 40.17711 177.4984 42.04242 177.9805 42.35934 178.4626 41.13870 178.9448 38.55461 179.4269 32.86093 179.9090 27.48111 180.3911 23.28896 180.8732 20.29620 181.3553 18.24463 181.8375 16.91943 182.3196 16.32620 182.8017 16.55525 183.2838 17.62247 183.7659 19.27650 184.2480 21.63197 184.7301 24.55627 185.2123 27.59763 185.6944 30.35829 186.1765 32.79761 186.6586 35.07101 187.1407 37.21404 187.6228 39.16492 188.1050 40.62209 188.5871 41.59122 189.0692 42.83823 189.5513 45.19524 190.0334 48.65547 190.5155 52.27438 190.9977 55.81587 191.4798 59.52060 191.9619 63.76207 192.4440 68.65967 192.9261 73.73326 193.4082 78.51619 193.8904 83.10309 194.3725 87.75557 194.8546 92.60194 195.3367 97.57492 195.8188 102.4453 196.3009 106.9486 196.7831 111.9276 197.2652 117.9072 197.7473 124.7858 198.2294 132.3383 198.7115 140.3479 199.1936 148.9496 199.6758 158.5474 200.1579 168.9485 200.6400 180.9168 201.1221 195.0522 201.6042 210.8306 202.0863 226.9125 202.5685 243.6235 203.0506 260.6963 203.5327 272.9150 204.0148 280.3549 204.4969 281.8100 204.9790 275.1794 205.4612 262.2058 205.9433 246.5006 206.4254 230.1962 206.9075 213.0907 207.3896 199.3697 207.8717 190.5125 208.3539 183.9409 208.8360 180.1996 209.3181 178.3738 209.8002 176.7426 210.2823 174.0082 210.7644 170.3559 211.2466 163.9838 211.7287 154.1261 212.2108 142.6253 212.6929 129.1434 213.1750 114.4057 213.6571 99.84818 214.1393 86.75014 214.6214 75.16442 215.1035 64.86382 215.5856 55.57557 216.0677 47.43346 216.5498 40.60974 217.0320 35.03225 217.5141 30.31941 217.9962 26.19225 218.4783 22.70245 218.9604 19.74531 219.4425 17.52743 219.9247 15.54868 220.4068 13.44299 220.8889 11.24327 221.3710 9.346169 221.8531 8.181549 222.3352 7.829269 222.8174 7.197205 223.2995 6.047195 223.7816 4.786774 224.2637 3.655586 224.7458 2.680176 225.2279 1.987328 225.7100 1.825844 226.1922 2.107605 226.6743 2.068909 227.1564 1.412788 227.6385 0.5735780 228.1206 7.8483999E-02 228.6027 0.5237200 229.0849 0.8458630 229.5670 1.083733 230.0491 1.234955 230.5312 1.297302 231.0133 1.260933 231.4954 1.139313 231.9776 0.8578870 232.4597 0.3676760 232.9418 6.0860001E-02 233.4239 0.4662700 233.9060 1.171692 234.3881 1.529205 234.8703 1.221901 235.3524 0.6278610 235.8345 0.3061600 236.3166 0.3525090 236.7987 0.2638700 237.2808 0.5563430 237.7630 1.554596 238.2451 2.061768 238.7272 1.720917 239.2093 1.021332 239.6914 0.7964550 240.1735 1.231453 240.6557 1.542564 241.1378 1.195236 241.6199 0.6779250 242.1020 0.4654920 242.5841 0.7454220 243.0662 1.312660 243.5484 1.869827 244.0305 2.484680 244.5126 2.891380 244.9947 2.740898 245.4768 2.507545 245.9589 2.638535 246.4410 3.298561 246.9232 4.206146 247.4053 4.892242 247.8874 5.284058 248.3695 5.610115 248.8516 5.626740 249.3337 5.760216 249.8159 6.418480 250.2980 7.715012 250.7801 9.318512 251.2622 10.65501 251.7443 11.47205 252.2264 12.59138 252.7086 14.34012 253.1907 16.20084 253.6728 17.86371 254.1549 19.23021 254.6370 20.34888 255.1191 21.27716 255.6013 21.91977 256.0834 22.56110 256.5655 23.48248 257.0476 24.21832 257.5297 24.38850 258.0118 23.96335 258.4940 23.26294 258.9761 22.68047 259.4582 22.14236 259.9403 21.95039 260.4224 22.02730 260.9045 22.42184 261.3867 23.26245 261.8688 24.50731 262.3509 25.92012 262.8330 27.25818 263.3151 28.54503 263.7972 29.64583 264.2794 30.56499 264.7615 31.33440 265.2436 31.86562 265.7257 32.21925 266.2078 32.60779 266.6899 33.23869 267.1721 34.13885 267.6542 35.13269 268.1363 36.15723 268.6184 37.30692 269.1005 38.93321 269.5826 40.81056 270.0648 42.32651 270.5469 43.09442 271.0290 43.13585 271.5111 41.25784 271.9932 36.24203 272.4753 30.95631 272.9575 26.33188 273.4396 22.41805 273.9217 19.06261 274.4038 16.14417 274.8859 13.68654 275.3680 12.13283 275.8501 11.74026 276.3322 11.71709 276.8144 11.92039 277.2965 12.29411 277.7786 12.74153 278.2607 13.20523 278.7428 13.70932 279.2249 14.38400 279.7071 15.23105 280.1892 16.20659 280.6713 17.40723 281.1534 18.72090 281.6355 19.89716 282.1176 20.82173 282.5998 21.63115 283.0819 22.70955 283.5640 24.57462 284.0461 25.83524 284.5282 26.02217 285.0103 25.45714 285.4925 24.58723 285.9746 23.53949 286.4567 22.25787 286.9388 20.55005 287.4209 18.19336 287.9030 16.18623 288.3852 14.84187 288.8673 13.89195 289.3494 13.07939 289.8315 12.35909 290.3136 11.66380 290.7957 10.83879 291.2779 9.810455 291.7600 8.927216 292.2421 8.224030 292.7242 7.754379 293.2063 7.621307 293.6884 7.814957 294.1706 8.063354 294.6527 8.094925 295.1348 7.944244 295.6169 8.120178 296.0990 8.982834 296.5811 9.914368 297.0633 10.31589 297.5454 10.22260 298.0275 10.28178 298.5096 10.99834 298.9917 12.27046 299.4738 13.31174 299.9560 13.84181 300.4381 14.40216 300.9202 15.56674 301.4023 17.13716 301.8844 18.23439 302.3665 18.40092 302.8487 17.73944 303.3308 16.69017 303.8129 15.13847 304.2950 13.43875 304.7771 11.56514 305.2592 9.648636 305.7414 8.027054 306.2235 6.830856 306.7056 5.988663 307.1877 5.388870 307.6698 4.988113 308.1519 4.849701 308.6341 5.174469 309.1162 5.739410 309.5983 6.119095 310.0804 6.168549 310.5625 6.175369 311.0446 6.586258 311.5268 7.416534 312.0089 8.111862 312.4910 8.449768 312.9731 8.648254 313.4552 9.011810 313.9373 9.590363 314.4195 10.10828 314.9016 10.19444 315.3837 9.904343 315.8658 10.02850 316.3479 10.82686 316.8300 11.92407 317.3121 13.11630 317.7943 14.37671 318.2764 15.50792 318.7585 16.29640 319.2406 16.85600 319.7227 17.73508 320.2048 18.95757 320.6870 20.46494 321.1691 22.31071 321.6512 24.43327 322.1333 26.67917 322.6154 29.01685 323.0975 31.36945 323.5797 33.47473 324.0618 35.26015 324.5439 37.02614 325.0260 39.25989 325.5081 41.49974 325.9902 42.89326 326.4724 43.15811 326.9545 42.55598 327.4366 41.43878 327.9187 39.90381 328.4008 37.60368 328.8829 33.97372 329.3651 29.77592 329.8472 25.75606 330.3293 22.04199 330.8114 18.73976 331.2935 16.00157 331.7756 13.88921 332.2578 11.87209 332.7399 9.741180 333.2220 7.859024 333.7041 6.606308 334.1862 5.931641 334.6683 5.334503 335.1505 4.466003 335.6326 3.379944 336.1147 2.501419 336.5968 1.910553 337.0789 1.405975 337.5610 0.7942200 338.0432 0.1983340 338.5253 9.7960001E-03 339.0074 0.4954990 339.4895 1.297394 339.9716 1.386841 340.4537 0.3321690 340.9359 0.5303650 341.4180 0.8454440 341.9001 0.8687290 342.3822 0.9075620 342.8643 1.049622 343.3464 1.240051 343.8286 1.419296 344.3107 1.625214 344.7928 1.669724 345.2749 1.425079 345.7570 1.106781 346.2391 0.8860170 346.7213 0.7721250 347.2034 0.6588290 347.6855 0.4255520 348.1676 5.8212001E-02 348.6497 0.3152160 349.1318 0.4844210 349.6140 0.8770600 350.0961 1.633728 350.5782 2.692093 351.0603 3.949173 351.5424 5.354355 352.0245 6.945450 352.5067 8.869888 352.9888 11.41718 353.4709 13.95618 353.9530 16.43172 354.4351 18.83711 354.9172 21.24998 355.3994 23.67908 355.8815 25.91013 356.3636 27.56599 356.8457 28.28651 357.3278 29.10791 357.8099 30.16730 358.2920 31.24983 358.7741 32.07066 359.2563 32.66165 359.7384 33.32532 360.2205 34.34737 360.7026 35.74567 361.1847 37.59650 361.6668 40.08672 362.1490 42.79413 362.6311 45.53156 363.1132 48.39973 363.5953 51.55037 364.0774 55.08040 364.5595 58.96986 365.0417 63.11079 365.5238 67.10489 366.0059 71.98996 366.4880 77.92656 366.9701 84.70436 367.4522 92.05304 367.9344 99.87503 368.4165 108.4479 368.8986 118.4310 369.3807 130.4813 369.8628 142.1266 370.3449 154.9610 370.8271 166.0550 371.3092 175.0095 371.7913 181.0483 372.2734 182.6069 372.7555 177.9788 373.2376 167.2881 373.7198 153.5365 374.2019 133.6150 374.6840 114.3181 375.1661 97.29631 375.6482 82.40839 376.1303 69.48427 376.6125 58.39195 377.0946 49.10469 377.5767 41.63388 378.0588 36.26022 378.5409 31.95654 379.0230 28.56105 379.5052 26.02412 379.9873 24.59602 380.4694 24.30884 380.9515 24.36148 381.4336 23.82201 381.9157 22.71094 382.3979 22.23363 382.8800 22.95787 383.3621 23.88095 383.8442 24.32118 384.3263 24.36746 384.8084 24.38033 385.2906 24.28212 385.7727 24.32709 386.2548 25.21211 386.7369 27.12257 387.2190 29.19463 387.7011 30.87715 388.1833 32.44424 388.6654 34.31538 389.1475 36.66942 389.6296 39.16060 390.1117 41.72717 390.5938 44.29472 391.0760 46.32933 391.5581 48.09933 392.0402 48.62790 392.5223 46.45218 393.0044 41.49979 393.4865 35.94423 393.9687 30.12354 394.4508 24.39040 394.9329 19.28018 395.4150 14.80769 395.8971 11.15782 396.3792 8.607330 396.8614 7.156281 397.3435 5.954437 397.8256 4.998703 398.3077 4.229950 398.7898 3.512650 399.2719 2.918625 399.7540 2.689331 400.2361 2.994995 400.7183 3.632996 401.2004 4.037292 401.6825 4.210617 402.1646 4.193451 402.6467 4.082123 403.1288 3.776489 403.6110 3.034821 404.0931 1.827835 404.5752 0.5169680 405.0573 0.4722440 405.5394 1.068665 406.0215 1.584427 406.5037 2.257767 406.9858 2.662888 407.4679 2.434509 407.9500 1.748993 408.4321 1.040634 408.9142 0.5679170 409.3964 0.3110050 409.8785 0.1714630 410.3606 0.3621670 410.8427 0.3931580 411.3248 2.4780000E-02 411.8069 0.4087370 412.2891 0.5384520 412.7712 0.2913820 413.2533 5.7312001E-02 413.7354 8.8165000E-02 414.2175 0.3613280 414.6996 0.4723970 415.1818 0.2107390 415.6639 0.8155820 416.1460 1.043243 416.6281 0.9152370 417.1102 0.5355680 417.5923 8.6121000E-02 418.0745 0.8596650 418.5566 1.452499 419.0387 1.707977 419.5208 2.128281 420.0029 2.894592 420.4850 3.864532 420.9672 4.931900 421.4493 6.071289 421.9314 7.267181 422.4135 8.489914 422.8956 9.740753 423.3777 11.05968 423.8599 12.27901 424.3420 13.83028 424.8241 16.10588 425.3062 18.96886 425.7883 21.95947 426.2704 25.07574 426.7526 28.13068 427.2347 30.92456 427.7168 33.49219 428.1989 35.52489 428.6810 37.01059 429.1631 37.68594 429.6453 37.20059 430.1274 35.19318 430.6095 32.83974 431.0916 30.39157 431.5737 28.06277 432.0558 26.37389 432.5380 25.51442 433.0201 24.91339 433.5022 23.81349 433.9843 22.08800 434.4664 21.10451 434.9485 21.46069 435.4307 22.10033 435.9128 22.34433 436.3949 22.25732 436.8770 22.20290 437.3591 22.38422 437.8412 22.77283 438.3234 23.25926 438.8055 23.62070 439.2876 24.38055 439.7697 25.51579 440.2518 27.09634 440.7339 29.36314 441.2160 32.26407 441.6982 35.30238 442.1803 37.83603 442.6624 39.73495 443.1445 42.13260 443.6266 45.74094 444.1087 49.10757 444.5909 51.99088 445.0730 54.26918 445.5551 55.95116 446.0372 57.07014 446.5193 57.32307 447.0014 55.80623 447.4836 51.87247 447.9657 48.09877 448.4478 44.75778 448.9299 41.85579 449.4120 39.40407 449.8941 37.40982 450.3763 35.89755 450.8584 35.06139 451.3405 34.75713 451.8226 34.31680 452.3047 33.52722 452.7868 33.11023 453.2690 33.69145 453.7511 34.87048 454.2332 36.15656 454.7153 37.46860 455.1974 38.81406 455.6795 39.97882 456.1617 41.11801 456.6438 43.18582 457.1259 46.90167 457.6080 50.68869 458.0901 52.68677 458.5722 53.05260 459.0544 51.54517 459.5365 47.16374 460.0186 41.57349 460.5007 35.58051 460.9828 29.52211 461.4649 24.47578 461.9471 21.12756 462.4292 19.23964 462.9113 17.76224 463.3934 16.53233 463.8755 15.87143 464.3576 16.24379 464.8398 16.96658 465.3219 17.29047 465.8040 17.13345 466.2861 17.00984 466.7682 17.45229 467.2503 18.48077 467.7325 19.77837 468.2146 21.62071 468.6967 23.41779 469.1788 25.02840 469.6609 26.49284 470.1430 27.80197 470.6252 28.93732 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