#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:59:40 +0300 (Thu, 24 May 2018) $ #$Revision: 849 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000336.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_1000336 loop_ _publ_author_name 'Yamnova, N. A.' 'Egorov-Tismenko Y K' 'Pekov, I. V.' _publ_section_title ; Crystal structure of perraultite from the coastal region of the Sea of Azov Locality: Sea of Azov, Mariupol massif, Ukraine ; _journal_name_full 'Crystallography Reports' _journal_page_first 401 _journal_page_last 410 _journal_volume 43 _journal_year 1998 _chemical_compound_source R130031 _chemical_formula_sum 'Ba2.5 Ca F4 Fe6.1 H8 K1.2 Mn9.4 Na3 Nb0.32 O72 Si16 Ti7.68 Zr0.3' _chemical_name_mineral Perraultite _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90 _cell_angle_beta 95.06 _cell_angle_gamma 90 _cell_length_a 10.731 _cell_length_b 13.841 _cell_length_c 20.845 _cell_volume 3083.996 _exptl_crystal_density_diffrn 3.733 _cod_original_cell_volume 3083.995 _cod_original_formula_sum 'Ba2.5 K1.2 Na3 Ca Fe6.1 Mn9.4 Zr.3 Ti7.68 Nb.32 Si16 O72 F4 H8' _cod_database_code 9012632 _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 R130031.rod _rod_data_source.block 3500000 _rod_database.code 1000336 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 9012632 COD http://www.crystallography.net/cod/9012632.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 170.8394 0.0000000E+00 171.3215 0.3194810 171.8036 0.9377670 172.2857 1.882500 172.7678 4.491859 173.2499 3.536316 173.7321 1.418266 174.2142 0.4449080 174.6963 0.5392230 175.1784 0.5666890 175.6605 1.550262 176.1426 1.450455 176.6248 0.8960110 177.1069 0.7096250 177.5890 0.9802320 178.0711 1.554245 178.5532 2.417297 179.0353 3.502480 179.5175 4.498413 179.9996 5.196976 180.4817 5.698845 180.9638 6.243454 181.4459 6.876419 181.9280 7.510384 182.4102 8.179077 182.8923 8.813194 183.3744 9.171173 183.8565 8.770515 184.3386 7.931999 184.8207 7.616058 185.3029 8.077675 185.7850 8.883682 186.2671 9.151245 186.7492 8.920067 187.2313 9.118797 187.7134 10.66402 188.1956 13.30167 188.6777 15.70746 189.1598 17.67210 189.6419 19.34245 190.1240 20.99335 190.6061 22.65234 191.0883 24.36225 191.5704 26.22668 192.0525 28.24592 192.5346 30.15780 193.0167 31.80317 193.4988 33.28797 193.9810 34.78027 194.4631 36.20196 194.9452 37.03549 195.4273 38.29289 195.9094 38.33448 196.3915 38.43530 196.8737 38.70908 197.3558 39.15219 197.8379 39.88551 198.3200 40.98930 198.8021 42.00092 199.2842 42.43402 199.7664 42.27380 200.2485 42.11300 200.7306 42.08073 201.2127 42.15501 201.6948 42.21025 202.1769 42.24646 202.6591 42.28745 203.1412 42.36252 203.6233 42.48752 204.1054 42.54514 204.5875 42.39868 205.0696 42.11549 205.5518 42.47603 206.0339 43.73488 206.5160 45.05237 206.9981 45.57791 207.4802 45.23312 207.9623 44.42645 208.4445 43.02086 208.9266 41.06358 209.4087 39.94974 209.8908 39.87062 210.3729 40.24684 210.8550 40.56422 211.3372 40.92265 211.8193 40.83908 212.3014 40.03885 212.7835 38.52353 213.2656 37.44368 213.7477 36.92848 214.2299 36.65733 214.7120 36.27527 215.1941 35.77644 215.6762 35.16600 216.1583 34.31239 216.6404 33.16991 217.1226 32.71878 217.6047 33.30226 218.0868 34.16333 218.5689 34.36409 219.0510 33.64766 219.5331 32.88193 220.0153 32.26021 220.4974 31.78828 220.9795 31.37877 221.4616 30.92188 221.9437 30.67125 222.4258 31.13039 222.9080 32.69151 223.3901 33.83554 223.8722 34.07477 224.3543 33.33853 224.8364 33.13486 225.3185 33.49591 225.8007 34.14844 226.2828 34.71887 226.7649 35.03287 227.2470 35.64355 227.7291 36.76451 228.2112 38.53337 228.6934 39.72105 229.1755 40.25719 229.6576 40.53152 230.1397 41.02104 230.6218 41.81076 231.1039 42.68652 231.5861 43.65286 232.0682 44.76073 232.5503 45.42380 233.0324 45.27911 233.5145 45.01341 233.9966 45.62685 234.4788 47.70799 234.9609 49.61655 235.4430 50.93542 235.9251 51.61057 236.4072 52.07619 236.8893 52.22214 237.3715 52.24728 237.8536 52.42316 238.3357 52.94925 238.8178 53.26770 239.2999 53.11014 239.7820 52.33984 240.2642 52.14258 240.7463 52.92201 241.2284 53.92578 241.7105 54.16231 242.1926 53.05679 242.6747 52.22853 243.1569 52.18852 243.6390 53.08104 244.1211 53.55472 244.6032 53.45581 245.0853 53.08392 245.5674 52.73824 246.0496 52.25978 246.5317 52.12267 247.0138 52.57722 247.4959 53.71960 247.9780 54.37732 248.4601 54.29539 248.9423 54.00163 249.4244 54.09261 249.9065 54.77229 250.3886 55.44495 250.8707 55.97887 251.3528 56.36057 251.8350 56.80698 252.3171 57.39970 252.7992 57.95839 253.2813 58.23499 253.7634 57.95308 254.2455 58.00058 254.7277 58.81960 255.2098 60.43968 255.6919 60.92400 256.1740 59.97557 256.6561 58.26122 257.1382 56.29219 257.6204 53.74951 258.1025 51.71658 258.5846 50.60910 259.0667 50.35880 259.5488 49.53468 260.0309 47.95244 260.5131 46.08763 260.9952 44.42024 261.4773 43.12492 261.9594 41.49362 262.4415 39.27284 262.9236 36.54218 263.4058 34.32172 263.8879 32.75308 264.3700 31.42436 264.8521 30.09433 265.3342 28.95122 265.8163 27.16299 266.2985 24.40480 266.7806 20.89650 267.2627 17.81358 267.7448 15.24687 268.2269 12.94894 268.7090 10.75160 269.1912 8.619141 269.6733 6.632660 270.1554 4.742035 270.6375 3.007797 271.1196 1.818008 271.6017 1.325592 272.0839 0.9505460 272.5660 0.2865300 273.0481 0.7287290 273.5302 1.659454 274.0123 2.541519 274.4944 3.268753 274.9766 3.441559 275.4587 2.926895 275.9408 2.371857 276.4229 2.187454 276.9050 2.395447 277.3871 2.676605 277.8693 3.078156 278.3514 3.459564 278.8335 3.465500 279.3156 3.043762 279.7977 2.540848 280.2798 2.193069 280.7620 2.008102 281.2441 1.549469 281.7262 0.7221370 282.2083 0.2481990 282.6904 0.8878940 283.1725 1.163483 283.6547 1.573120 284.1368 2.348862 284.6189 3.471176 285.1010 4.925598 285.5831 6.830032 286.0652 8.731171 286.5474 9.818024 287.0295 10.10942 287.5116 10.52115 287.9937 11.65231 288.4758 13.33022 288.9579 14.36702 289.4401 14.68214 289.9222 14.85352 290.4043 15.71051 290.8864 17.15266 291.3685 18.36781 291.8506 18.92686 292.3328 19.04085 292.8149 19.25989 293.2970 19.58269 293.7791 20.03082 294.2612 20.59395 294.7433 21.28786 295.2255 22.16832 295.7076 23.18977 296.1897 24.43893 296.6718 26.21190 297.1539 28.48573 297.6360 30.73465 298.1182 32.28033 298.6003 33.43056 299.0824 35.02203 299.5645 37.42767 300.0466 40.22736 300.5287 42.77515 301.0109 45.14609 301.4930 47.77466 301.9751 50.89029 302.4572 54.46565 302.9393 58.45531 303.4214 63.03676 303.9036 67.76471 304.3857 72.27203 304.8678 76.54092 305.3499 80.61330 305.8320 84.26196 306.3141 87.77589 306.7963 91.41895 307.2784 95.29868 307.7605 99.29726 308.2426 103.3858 308.7247 107.5258 309.2068 111.6373 309.6890 115.6931 310.1711 119.6922 310.6532 123.5648 311.1353 127.2665 311.6174 130.9472 312.0995 134.9317 312.5817 138.8714 313.0638 142.2661 313.5459 144.6399 314.0280 146.6411 314.5101 148.7526 314.9922 151.0318 315.4744 152.9141 315.9565 153.9125 316.4386 154.4358 316.9207 154.9387 317.4028 156.1437 317.8849 156.8500 318.3671 156.3906 318.8492 154.8079 319.3313 153.1417 319.8134 151.8856 320.2955 150.6026 320.7776 148.9597 321.2598 146.5361 321.7419 144.0930 322.2240 141.9065 322.7061 139.8866 323.1882 137.5719 323.6703 134.8351 324.1525 131.7877 324.6346 128.4957 325.1167 124.3850 325.5988 120.7900 326.0809 118.0019 326.5630 115.8311 327.0452 113.7466 327.5273 111.6077 328.0094 109.6800 328.4915 108.0774 328.9736 106.9792 329.4557 105.8567 329.9379 104.7938 330.4200 103.6734 330.9021 102.2675 331.3842 100.0865 331.8663 98.24213 332.3484 97.24739 332.8306 97.40785 333.3127 96.61975 333.7948 94.22148 334.2769 91.44435 334.7590 89.76486 335.2411 89.78088 335.7233 89.52020 336.2054 88.58279 336.6875 87.00803 337.1696 85.29498 337.6517 83.43539 338.1339 81.47345 338.6160 79.48376 339.0981 77.48598 339.5802 75.36493 340.0623 73.07727 340.5444 70.63370 341.0266 68.32954 341.5087 66.15787 341.9908 63.97729 342.4729 61.60910 342.9550 59.07309 343.4371 56.74678 343.9193 54.78873 344.4014 52.84616 344.8835 50.18141 345.3656 46.80168 345.8477 43.54880 346.3298 40.91418 346.8120 38.76126 347.2941 36.56543 347.7762 34.25443 348.2583 32.12479 348.7404 30.76845 349.2225 29.97606 349.7047 28.84177 350.1868 26.78706 350.6689 24.28743 351.1510 22.17558 351.6331 20.45297 352.1152 18.74883 352.5974 16.57550 353.0795 14.22138 353.5616 12.25539 354.0437 11.03137 354.5258 10.00755 355.0079 8.545303 355.4901 6.756378 355.9722 5.108932 356.4543 4.042999 356.9364 3.198593 357.4185 2.106491 357.9006 0.4915770 358.3828 0.8412630 358.8649 1.149017 359.3470 0.8237000 359.8291 0.6664430 360.3112 1.308289 360.7933 2.011948 361.2755 2.307571 361.7576 2.097855 362.2397 1.890167 362.7218 2.050644 363.2039 2.255356 363.6860 2.142670 364.1682 1.243271 364.6503 0.3765870 365.1324 2.6047001E-02 365.6145 4.1049998E-03 366.0966 0.4124600 366.5787 1.756073 367.0609 3.381958 367.5430 4.877045 368.0251 6.132492 368.5072 7.351212 368.9893 8.341141 369.4714 9.266647 369.9536 10.67651 370.4357 12.99155 370.9178 15.35501 371.3999 17.37119 371.8820 18.78360 372.3641 20.57579 372.8463 22.99484 373.3284 25.61290 373.8105 27.70749 374.2926 28.92270 374.7747 30.44264 375.2568 32.78961 375.7390 35.98511 376.2211 38.41432 376.7032 39.85045 377.1853 41.03284 377.6674 42.78088 378.1495 45.18744 378.6317 47.40216 379.1138 49.36923 379.5959 50.98819 380.0780 51.87102 380.5601 51.96489 381.0422 51.88126 381.5244 52.10411 382.0065 52.54372 382.4886 52.69772 382.9707 52.50192 383.4528 52.05624 383.9349 51.44519 384.4171 50.68637 384.8992 49.87230 385.3813 48.86029 385.8634 47.84671 386.3455 47.17236 386.8276 46.87991 387.3098 46.78839 387.7919 46.94763 388.2740 47.12598 388.7561 46.93561 389.2382 45.88982 389.7203 44.81306 390.2025 44.42255 390.6846 44.62215 391.1667 44.94566 391.6488 45.25780 392.1309 45.46356 392.6130 45.51262 393.0952 45.41299 393.5773 45.28523 394.0594 45.07509 394.5415 44.84386 395.0236 44.74886 395.5057 45.05545 395.9879 45.31714 396.4700 45.29456 396.9521 44.90889 397.4342 44.36206 397.9163 43.43942 398.3984 42.57573 398.8806 42.09846 399.3627 42.77469 399.8448 42.90523 400.3269 41.91791 400.8090 40.04897 401.2911 39.10555 401.7733 39.65440 402.2554 40.42543 402.7375 40.73460 403.2196 40.31148 403.7017 40.18996 404.1838 40.54454 404.6660 41.08492 405.1481 41.23871 405.6302 40.91928 406.1123 40.52425 406.5944 40.10252 407.0765 39.67035 407.5587 39.72131 408.0408 40.35550 408.5229 41.07758 409.0050 41.27274 409.4871 40.98958 409.9692 40.96230 410.4514 41.42680 410.9335 42.14455 411.4156 42.68881 411.8977 43.05733 412.3798 43.24519 412.8619 43.04608 413.3441 42.70416 413.8262 42.80569 414.3083 43.52274 414.7904 44.15302 415.2725 43.75000 415.7546 42.76167 416.2368 42.06831 416.7189 42.64081 417.2010 43.33348 417.6831 42.99352 418.1652 41.65866 418.6473 40.56113 419.1295 40.72273 419.6116 41.30055 420.0937 41.52371 420.5758 40.95590 421.0579 40.33667 421.5400 40.10385 422.0222 40.04379 422.5043 39.53694 422.9864 37.76607 423.4685 36.08241 423.9506 35.03505 424.4327 34.86179 424.9149 34.66193 425.3970 34.42760 425.8791 34.13989 426.3612 33.77486 426.8433 33.38301 427.3254 32.83769 427.8076 32.12424 428.2897 31.23424 428.7718 30.11738 429.2539 28.60328 429.7360 27.23711 430.2181 26.49454 430.7003 26.53116 431.1824 26.10353 431.6645 25.05572 432.1466 23.71077 432.6287 22.67204 433.1108 21.95946 433.5930 21.13818 434.0751 20.00427 434.5572 18.64536 435.0393 17.33144 435.5214 16.07227 436.0035 14.81721 436.4857 13.47120 436.9678 12.11890 437.4499 10.95875 437.9320 10.13058 438.4141 9.320381 438.8962 7.963364 439.3784 6.301430 439.8605 5.038605 440.3426 5.067451 440.8247 5.329102 441.3068 4.808098 441.7889 3.358734 442.2711 1.995407 442.7532 1.289932 443.2353 0.9092250 443.7174 0.5054400 444.1995 0.1642460 444.6816 0.7102810 445.1638 0.9210820 445.6459 0.8804630 446.1280 1.000443 446.6101 1.536980 447.0922 2.094849 447.5743 2.539345 448.0565 2.912834 448.5386 2.994049 449.0207 2.489288 449.5028 1.874573 449.9849 1.813416 450.4670 2.615158 450.9492 3.264633 451.4313 3.520065 451.9134 3.434837 452.3955 3.423820 452.8776 3.617630 453.3597 3.395920 453.8419 1.864815 454.3240 0.9019700 454.8061 2.226761 455.2882 1.569305 455.7703 0.2275700 456.2524 0.2612990 456.7346 1.480118 457.2167 2.619347 457.6988 2.996658 458.1809 3.026245 458.6630 3.330681 459.1451 3.910797 459.6273 4.826324 460.1094 6.497208 460.5915 8.401947 461.0736 9.828484 461.5557 10.49271 462.0378 10.97660 462.5200 11.51817 463.0021 12.15544 463.4842 12.96046 463.9663 14.19730 464.4484 15.42171 464.9305 16.31781 465.4127 16.84052 465.8948 17.61008 466.3769 19.08939 466.8590 20.66081 467.3411 21.87212 467.8232 22.33286 468.3054 22.92759 468.7875 23.83221 469.2696 24.86532 469.7517 25.57431 470.2338 25.89529 470.7159 25.95777 471.1981 25.69730 471.6802 25.09138 472.1623 24.94261 472.6444 25.36972 473.1265 25.96015 473.6086 26.36675 474.0908 26.57753 474.5729 26.49697 475.0550 26.04826 475.5371 25.40502 476.0192 24.73029 476.5013 24.06042 476.9835 23.73101 477.4656 24.36536 477.9477 25.30402 478.4298 25.37360 478.9119 24.50673 479.3940 23.46402 479.8762 22.66880 480.3583 22.11228 480.8404 21.80363 481.3225 21.99078 481.8046 22.10709 482.2867 21.71095 482.7689 20.98196 483.2510 20.41692 483.7331 20.47155 484.2152 20.50780 484.6973 20.24850 485.1794 19.63511 485.6616 18.87090 486.1437 17.66821 486.6258 16.51797 487.1079 15.80190 487.5900 15.79232 488.0721 15.75132 488.5543 15.67673 489.0364 15.50074 489.5185 14.93262 490.0006 13.76918 490.4827 12.88165 490.9648 12.85329 491.4470 13.61671 491.9291 13.67379 492.4112 12.90598 492.8933 12.00436 493.3754 11.67162 493.8575 11.81258 494.3397 12.06693 494.8218 12.45312 495.3039 12.73548 495.7860 12.45760 496.2681 11.76596 496.7502 11.16089 497.2324 10.94330 497.7145 10.90891 498.1966 10.87775 498.6787 10.83774 499.1608 10.83485 499.6429 10.88223 500.1251 10.95708 500.6072 11.06603 501.0893 11.39378 501.5714 11.50696 502.0535 11.27235 502.5356 10.73893 503.0178 10.03349 503.4999 8.685661 503.9820 7.708862 504.4641 7.512733 504.9462 8.146507 505.4283 8.196838 505.9105 7.393684 506.3926 6.455566 506.8747 5.995575 507.3568 6.113037 507.8389 6.015251 508.3210 5.481888 508.8032 4.832268 509.2853 4.760155 509.7674 5.241669 510.2495 5.516708 510.7316 5.068420 511.2137 4.305702 511.6959 4.186371 512.1780 4.733994 512.6601 5.382317 513.1422 5.891266 513.6243 6.172150 514.1064 6.141258 514.5886 5.739037 515.0707 5.329651 515.5528 5.028313 516.0349 4.866081 516.5170 4.898148 516.9991 5.373116 517.4813 5.826469 517.9634 6.164146 518.4455 6.358055 518.9276 6.334641 519.4097 5.746864 519.8918 5.238579 520.3740 5.111183 520.8561 5.542465 521.3382 5.752716 521.8203 5.645813 522.3024 5.425346 522.7845 5.344490 523.2667 5.442116 523.7488 5.436020 524.2309 5.221725 524.7130 4.913742 525.1951 4.853607 525.6772 5.034470 526.1594 5.143562 526.6415 4.841217 527.1236 4.371353 527.6057 4.375511 528.0878 4.880295 528.5699 5.368301 529.0521 5.447891 529.5342 5.238815 530.0163 4.847404 530.4984 4.108788 530.9805 3.556236 531.4626 3.643265 531.9448 4.114090 532.4269 4.471519 532.9090 4.408470 533.3911 4.369308 533.8732 4.534439 534.3553 4.915268 534.8375 5.227234 535.3196 5.441292 535.8017 5.600281 536.2838 5.724106 536.7659 5.811562 537.2480 5.882675 537.7302 5.978661 538.2123 6.000587 538.6944 5.637978 539.1765 4.827858 539.6586 4.563774 540.1407 5.313995 540.6229 6.605415 541.1050 7.209213 541.5871 7.197823 542.0692 7.282120 542.5513 8.125137 543.0334 9.273872 543.5156 10.02560 543.9977 10.32838 544.4798 10.46861 544.9619 10.42701 545.4440 10.41766 545.9261 10.68527 546.4083 11.46016 546.8904 12.27676 547.3725 13.00244 547.8546 13.64261 548.3367 14.24234 548.8188 14.58998 549.3010 15.14204 549.7831 16.11769 550.2652 17.50261 550.7473 18.51436 551.2294 18.93230 551.7115 19.36154 552.1937 20.24725 552.6758 21.65839 553.1579 22.85495 553.6400 23.74756 554.1221 24.58765 554.6042 25.69101 555.0864 27.04179 555.5685 28.54581 556.0506 30.25933 556.5327 31.99664 557.0148 33.42247 557.4969 34.62381 557.9791 35.91481 558.4612 37.41341 558.9433 39.08828 559.4254 40.86490 559.9075 42.73796 560.3896 44.79060 560.8718 47.13995 561.3539 49.57567 561.8360 51.93093 562.3181 54.14525 562.8002 56.38808 563.2823 58.58570 563.7645 60.87740 564.2466 63.52066 564.7287 66.68122 565.2108 69.74752 565.6929 72.39820 566.1750 74.80355 566.6572 78.04645 567.1393 82.24791 567.6214 86.59501 568.1035 90.55843 568.5856 94.26852 569.0677 98.38332 569.5499 102.8840 570.0320 107.7222 570.5141 112.7473 570.9962 118.0435 571.4783 123.7804 571.9604 130.2525 572.4426 136.7609 572.9247 142.7297 573.4068 148.4753 573.8889 154.7050 574.3710 161.8341 574.8531 169.2241 575.3353 176.7981 575.8174 184.4820 576.2995 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