#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:02:05 +0300 (Thu, 26 Apr 2018) $ #$Revision: 617 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000155.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_1000155 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 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 R130031.rod _rod_data_source.block 3500000 _rod_database.code 1000155 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 122.0550 0.0000000E+00 122.5371 0.4500730 123.0193 0.1671140 123.5014 3.2837000E-02 123.9835 0.4914550 124.4656 1.023804 124.9477 1.899292 125.4298 3.429810 125.9120 5.775757 126.3941 8.755493 126.8762 12.05627 127.3583 15.36523 127.8404 19.06104 128.3225 23.60156 128.8047 28.50903 129.2868 33.17676 129.7689 37.27661 130.2510 40.84143 130.7331 44.30298 131.2152 48.34741 131.6974 51.97058 132.1795 54.88757 132.6616 57.34631 133.1437 59.44714 133.6258 61.08423 134.1079 62.43298 134.5901 61.62415 135.0722 57.95837 135.5543 53.22644 136.0364 48.40479 136.5185 43.76099 137.0006 38.89966 137.4828 33.28381 137.9649 26.51099 138.4470 20.24170 138.9291 13.71130 139.4112 7.996094 139.8933 4.509033 140.3755 3.735352 140.8576 4.652100 141.3397 6.366089 141.8218 8.779541 142.3039 11.34692 142.7860 13.59009 143.2681 15.74597 143.7503 18.75415 144.2324 23.16345 144.7145 28.16296 145.1966 33.04382 145.6787 37.77991 146.1608 42.40039 146.6430 46.99353 147.1251 51.59656 147.6072 55.85095 148.0893 59.41003 148.5714 63.61890 149.0535 67.77454 149.5357 72.52783 150.0178 79.37012 150.4999 87.76672 150.9820 96.48230 151.4641 104.6799 151.9462 112.2063 152.4284 118.8636 152.9105 125.6283 153.3926 132.3680 153.8747 138.6918 154.3568 143.9707 154.8389 146.4279 155.3211 149.2542 155.8032 153.4678 156.2853 158.4227 156.7674 163.0919 157.2495 166.9266 157.7316 170.3108 158.2138 174.9598 158.6959 181.8994 159.1780 188.7443 159.6601 194.7317 160.1422 200.1624 160.6243 205.8774 161.1065 212.5051 161.5886 219.6420 162.0707 225.4655 162.5528 229.9288 163.0349 233.2875 163.5170 235.8898 163.9991 237.6726 164.4813 237.9202 164.9634 236.4138 165.4455 232.7335 165.9276 226.4109 166.4097 216.7834 166.8918 204.9214 167.3740 191.7389 167.8561 177.0863 168.3382 161.9178 168.8203 146.2615 169.3024 130.6182 169.7845 115.5427 170.2667 101.2933 170.7488 87.78406 171.2309 74.65442 171.7130 61.27100 172.1951 49.64575 172.6772 40.71289 173.1594 33.57324 173.6415 26.80408 174.1236 19.28772 174.6057 11.51794 175.0878 6.766968 175.5699 8.668091 176.0521 9.687134 176.5342 7.309326 177.0163 2.665649 177.4984 2.195068 177.9805 5.912964 178.4626 8.491577 178.9448 9.868652 179.4269 8.648071 179.9090 7.246948 180.3911 7.185913 180.8732 8.078491 181.3553 8.785278 181.8375 8.309814 182.3196 6.506958 182.8017 4.966309 183.2838 4.208252 183.7659 3.226318 184.2480 1.179077 184.7301 1.732178 185.2123 4.357300 185.6944 5.503418 186.1765 4.887939 186.6586 5.111938 187.1407 6.130371 187.6228 7.951538 188.1050 11.14331 188.5871 15.65088 189.0692 19.82581 189.5513 21.68335 190.0334 21.29993 190.5155 21.88928 190.9977 24.70874 191.4798 28.24158 191.9619 30.75867 192.4440 31.97314 192.9261 32.71436 193.4082 33.66406 193.8904 34.76794 194.3725 35.86804 194.8546 36.92065 195.3367 37.94312 195.8188 39.05164 196.3009 40.42017 196.7831 41.49609 197.2652 41.59412 197.7473 41.00891 198.2294 40.60132 198.7115 41.08557 199.1936 42.21533 199.6758 42.75134 200.1579 41.96289 200.6400 41.56555 201.1221 42.65417 201.6042 44.80286 202.0863 46.95679 202.5685 48.39722 203.0506 49.15918 203.5327 49.83594 204.0148 50.59656 204.4969 51.04114 204.9790 50.92981 205.4612 50.37183 205.9433 49.65833 206.4254 49.07422 206.9075 48.65161 207.3896 47.72021 207.8717 45.69141 208.3539 43.63428 208.8360 41.97913 209.3181 40.61230 209.8002 39.13696 210.2823 37.16895 210.7644 34.64258 211.2466 32.34290 211.7287 30.80457 212.2108 29.00574 212.6929 26.08459 213.1750 22.41504 213.6571 19.17554 214.1393 17.54175 214.6214 17.79675 215.1035 17.90588 215.5856 17.86633 216.0677 17.68213 216.5498 16.83081 217.0320 15.64990 217.5141 15.42310 217.9962 17.51001 218.4783 22.31360 218.9604 25.65588 219.4425 26.56726 219.9247 26.85657 220.4068 27.61902 220.8889 28.95752 221.3710 30.28284 221.8531 30.75366 222.3352 30.38770 222.8174 32.28223 223.2995 38.59998 223.7816 45.56421 224.2637 50.10986 224.7458 52.15906 225.2279 53.90552 225.7100 57.16565 226.1922 61.75952 226.6743 65.98376 227.1564 69.48059 227.6385 72.71912 228.1206 75.91125 228.6027 79.04602 229.0849 82.59338 229.5670 87.24939 230.0491 92.57202 230.5312 97.34851 231.0133 100.5448 231.4954 103.5569 231.9776 108.3611 232.4597 115.1626 232.9418 121.4094 233.4239 125.3506 233.9060 127.8846 234.3881 130.1421 234.8703 131.8451 235.3524 133.5865 235.8345 136.7031 236.3166 141.7284 236.7987 146.4399 237.2808 149.7523 237.7630 152.2902 238.2451 154.6191 238.7272 156.9769 239.2093 159.0171 239.6914 159.9459 240.1735 159.3337 240.6557 159.3844 241.1378 161.2496 241.6199 163.9940 242.1020 166.8182 242.5841 169.4103 243.0662 172.1001 243.5484 175.7262 244.0305 180.9071 244.5126 185.0948 244.9947 187.0944 245.4768 188.2012 245.9589 189.2561 246.4410 190.4741 246.9232 192.1040 247.4053 194.9586 247.8874 199.9740 248.3695 203.9034 248.8516 205.5055 249.3337 206.3271 249.8159 207.5106 250.2980 209.4084 250.7801 211.5980 251.2622 213.5582 251.7443 215.7262 252.2264 216.5068 252.7086 215.3315 253.1907 213.2598 253.6728 211.0880 254.1549 208.9952 254.6370 206.5166 255.1191 202.7771 255.6013 196.9191 256.0834 191.6699 256.5655 188.2756 257.0476 184.5728 257.5297 178.8105 258.0118 170.8468 258.4940 162.0874 258.9761 154.4706 259.4582 148.6871 259.9403 142.3163 260.4224 134.9741 260.9045 127.4253 261.3867 120.1625 261.8688 113.2081 262.3509 106.3374 262.8330 99.22363 263.3151 91.70557 263.7972 84.55151 264.2794 78.60339 264.7615 72.28503 265.2436 64.01794 265.7257 54.25171 266.2078 45.12659 266.6899 38.87915 267.1721 36.08887 267.6542 32.70117 268.1363 28.88904 268.6184 24.47864 269.1005 18.75000 269.5826 12.17212 270.0648 6.221069 270.5469 2.143799 271.0290 2.4536001E-02 271.5111 1.963867 271.9932 4.105103 272.4753 5.883301 272.9575 6.905151 273.4396 7.355957 273.9217 7.765747 274.4038 8.528687 274.8859 9.578857 275.3680 10.05750 275.8501 10.45068 276.3322 9.933472 276.8144 7.531006 277.2965 3.984985 277.7786 0.9086910 278.2607 0.8167720 278.7428 1.424805 279.2249 1.870361 279.7071 0.8026120 280.1892 1.142334 280.6713 4.754883 281.1534 10.13904 281.6355 14.60986 282.1176 16.96240 282.5998 17.93079 283.0819 19.26306 283.5640 21.01318 284.0461 22.96924 284.5282 24.87805 285.0103 27.02869 285.4925 30.00439 285.9746 34.08020 286.4567 38.57581 286.9388 42.33154 287.4209 45.08740 287.9030 48.02405 288.3852 51.60706 288.8673 55.33081 289.3494 58.57812 289.8315 61.20740 290.3136 63.36938 290.7957 65.06067 291.2779 66.12402 291.7600 67.92114 292.2421 70.99072 292.7242 74.61804 293.2063 78.01648 293.6884 81.10596 294.1706 84.49524 294.6527 88.85352 295.1348 94.21667 295.6169 99.42090 296.0990 104.1337 296.5811 108.8910 297.0633 113.8979 297.5454 119.2097 298.0275 125.2705 298.5096 132.3881 298.9917 140.6294 299.4738 149.6248 299.9560 160.1791 300.4381 170.6646 300.9202 179.9994 301.4023 188.3999 301.8844 197.0099 302.3665 206.3959 302.8487 216.5317 303.3308 227.1914 303.8129 238.1281 304.2950 249.7350 304.7771 263.2557 305.2592 277.7307 305.7414 290.3291 306.2235 299.5155 306.7056 307.1294 307.1877 316.9432 307.6698 329.6078 308.1519 341.5547 308.6341 351.6161 309.1162 360.2113 309.5983 367.7819 310.0804 374.3171 310.5625 380.2643 311.0446 385.9429 311.5268 391.3359 312.0089 397.0807 312.4910 403.5731 312.9731 410.3473 313.4552 417.3949 313.9373 424.7563 314.4195 430.8442 314.9016 433.9537 315.3837 434.1350 315.8658 433.6307 316.3479 432.7911 316.8300 431.1975 317.3121 428.2433 317.7943 423.9855 318.2764 419.5037 318.7585 415.6531 319.2406 412.1165 319.7227 407.4806 320.2048 400.9340 320.6870 394.1250 321.1691 388.1759 321.6512 382.7932 322.1333 376.7161 322.6154 369.2189 323.0975 360.8990 323.5797 353.5079 324.0618 347.3673 324.5439 341.2203 325.0260 333.8712 325.5081 326.3038 325.9902 320.6766 326.4724 317.9757 326.9545 316.2159 327.4366 311.9144 327.9187 304.4840 328.4008 298.3729 328.8829 295.5272 329.3651 293.8573 329.8472 290.9363 330.3293 286.3478 330.8114 281.1937 331.2935 276.3344 331.7756 271.8088 332.2578 267.9921 332.7399 266.0171 333.2220 263.9264 333.7041 260.0073 334.1862 254.4418 334.6683 248.7322 335.1505 243.8641 335.6326 239.7340 336.1147 235.7651 336.5968 233.0186 337.0789 229.2458 337.5610 222.5594 338.0432 214.0844 338.5253 206.7642 339.0074 202.1755 339.4895 199.0861 339.9716 194.0848 340.4537 186.0580 340.9359 178.5059 341.4180 172.5118 341.9001 167.1942 342.3822 161.2605 342.8643 154.3661 343.3464 147.5094 343.8286 142.2675 344.3107 139.6910 344.7928 135.5688 345.2749 128.2875 345.7570 120.5955 346.2391 114.7144 346.7213 110.7662 347.2034 107.2708 347.6855 102.9475 348.1676 97.71191 348.6497 93.29309 349.1318 90.55908 349.6140 87.64575 350.0961 84.04102 350.5782 79.68103 351.0603 74.29944 351.5424 67.62244 352.0245 60.15698 352.5067 54.02783 352.9888 50.75903 353.4709 46.95251 353.9530 41.13538 354.4351 34.99036 354.9172 30.92444 355.3994 29.70361 355.8815 29.36487 356.3636 26.45618 356.8457 19.00916 357.3278 12.88635 357.8099 8.189331 358.2920 4.571899 358.7741 2.312378 359.2563 1.109619 359.7384 0.1575930 360.2205 2.812134 360.7026 7.214600 361.1847 9.427856 361.6668 7.692383 362.1490 5.744019 362.6311 4.920166 363.1132 4.790894 363.5953 4.326050 364.0774 2.880615 364.5595 0.6882320 365.0417 1.213135 365.5238 1.916626 366.0059 3.640503 366.4880 6.812256 366.9701 10.96313 367.4522 16.02112 367.9344 21.83899 368.4165 27.56799 368.8986 31.76367 369.3807 33.75818 369.8628 36.00977 370.3449 38.03894 370.8271 40.79785 371.3092 45.26965 371.7913 51.14294 372.2734 57.11475 372.7555 61.96948 373.2376 65.74683 373.7198 69.86536 374.2019 74.72180 374.6840 79.46265 375.1661 83.89392 375.6482 88.02771 376.1303 91.85278 376.6125 95.36902 377.0946 98.60681 377.5767 101.5837 378.0588 104.1708 378.5409 106.8433 379.0230 110.6719 379.5052 114.0594 379.9873 115.4272 380.4694 114.4788 380.9515 112.8594 381.4336 112.2551 381.9157 112.6400 382.3979 112.7096 382.8800 111.9991 383.3621 111.3033 383.8442 111.3495 384.3263 111.9900 384.8084 112.3892 385.2906 111.7319 385.7727 110.5363 386.2548 110.1571 386.7369 110.9902 387.2190 111.3982 387.7011 109.5817 388.1833 106.9659 388.6654 105.5673 389.1475 105.9646 389.6296 107.2598 390.1117 109.2958 390.5938 111.8217 391.0760 112.9943 391.5581 111.7819 392.0402 109.5430 392.5223 108.1519 393.0044 107.6520 393.4865 107.1454 393.9687 106.2659 394.4508 105.2061 394.9329 104.1870 395.4150 103.1581 395.8971 102.4691 396.3792 102.6625 396.8614 103.6168 397.3435 103.8816 397.8256 102.8145 398.3077 101.5627 398.7898 101.1741 399.2719 101.3107 399.7540 100.5038 400.2361 97.71057 400.7183 93.94446 401.2004 92.44250 401.6825 94.83606 402.1646 96.25867 402.6467 95.00183 403.1288 92.76880 403.6110 91.48755 404.0931 91.61218 404.5752 92.48193 405.0573 93.50610 405.5394 94.98193 406.0215 94.91516 406.5037 91.82654 406.9858 88.83606 407.4679 87.52844 407.9500 87.59277 408.4321 87.91003 408.9142 87.75305 409.3964 87.32202 409.8785 87.54346 410.3606 89.94531 410.8427 90.95825 411.3248 89.37585 411.8069 86.79309 412.2891 84.60400 412.7712 83.21423 413.2533 82.29700 413.7354 81.50208 414.2175 80.90564 414.6996 80.06335 415.1818 78.53613 415.6639 77.18018 416.1460 76.24646 416.6281 75.75208 417.1102 75.83411 417.5923 76.87500 418.0745 78.22852 418.5566 77.35034 419.0387 72.86670 419.5208 69.49536 420.0029 70.00830 420.4850 71.47437 420.9672 71.13525 421.4493 68.32434 421.9314 64.65405 422.4135 61.29382 422.8956 58.26904 423.3777 56.55969 423.8599 57.08362 424.3420 57.93469 424.8241 57.76501 425.3062 56.71729 425.7883 55.24658 426.2704 53.07458 426.7526 50.80347 427.2347 49.35583 427.7168 48.74817 428.1989 48.69360 428.6810 49.68457 429.1631 50.78564 429.6453 49.94592 430.1274 46.17468 430.6095 42.69580 431.0916 42.02271 431.5737 42.64490 432.0558 41.14648 432.5380 36.47034 433.0201 31.03711 433.5022 27.65295 433.9843 26.63452 434.4664 25.57324 434.9485 24.98096 435.4307 23.81519 435.9128 20.75012 436.3949 16.37256 436.8770 12.74536 437.3591 11.15540 437.8412 11.06812 438.3234 10.46924 438.8055 8.793823 439.2876 7.332153 439.7697 6.580322 440.2518 5.870728 440.7339 4.326782 441.2160 1.906738 441.6982 0.4248050 442.1803 1.455811 442.6624 0.9538570 443.1445 0.7896730 443.6266 0.8704830 444.1087 1.390259 444.5909 2.729370 445.0730 4.464844 445.5551 5.989624 446.0372 6.984985 446.5193 7.646973 447.0014 8.458252 447.4836 9.719116 447.9657 10.20288 448.4478 8.901489 448.9299 7.307007 449.4120 6.459106 449.8941 6.377563 450.3763 6.241211 450.8584 5.138184 451.3405 3.372925 451.8226 2.492432 452.3047 2.973755 452.7868 3.322632 453.2690 2.481812 453.7511 0.9768070 454.2332 0.5090330 454.7153 1.864136 455.1974 3.057983 455.6795 4.015137 456.1617 4.788818 456.6438 5.505493 457.1259 6.084595 457.6080 6.862793 458.0901 8.425415 458.5722 10.76355 459.0544 13.09497 459.5365 15.61035 460.0186 17.82776 460.5007 19.23376 460.9828 19.89453 461.4649 20.22717 461.9471 20.37964 462.4292 20.53442 462.9113 21.37122 463.3934 23.32007 463.8755 25.29968 464.3576 27.21265 464.8398 29.10388 465.3219 31.12915 465.8040 33.25745 466.2861 35.10425 466.7682 36.18335 467.2503 36.37708 467.7325 36.91187 468.2146 38.32263 468.6967 39.54871 469.1788 40.07117 469.6609 40.22766 470.1430 40.61768 470.6252 41.52429 471.1073 42.58496 471.5894 43.22107 472.0715 43.46912 472.5536 43.14258 473.0357 41.60327 473.5179 40.01770 474.0000 38.99951 474.4821 38.56799 474.9642 38.45264 475.4463 38.38342 475.9284 38.54053 476.4106 39.67578 476.8927 42.10144 477.3748 43.61743 477.8569 42.61597 478.3390 40.36023 478.8211 38.87842 479.3033 38.38257 479.7854 38.13318 480.2675 37.89734 480.7496 37.63318 481.2317 37.17224 481.7138 36.46167 482.1959 35.90784 482.6780 35.95544 483.1602 36.59131 483.6423 36.85315 484.1244 36.69971 484.6065 36.25220 485.0886 35.29944 485.5707 34.13684 486.0529 33.32324 486.5350 33.06763 487.0171 33.02380 487.4992 32.64587 487.9813 31.86060 488.4634 30.89905 488.9456 29.02905 489.4277 27.71094 489.9098 28.22424 490.3919 29.85413 490.8740 30.92639 491.3561 30.38049 491.8383 28.77319 492.3204 27.55542 492.8025 26.70117 493.2846 26.33032 493.7667 27.11560 494.2488 27.93945 494.7310 28.03271 495.2131 27.37842 495.6952 26.47937 496.1773 25.59973 496.6594 24.75256 497.1415 23.85693 497.6237 22.78198 498.1058 22.26880 498.5879 23.14624 499.0700 24.61768 499.5521 25.16150 500.0342 24.53516 500.5164 23.71558 500.9985 23.17371 501.4806 22.67908 501.9627 21.58850 502.4448 19.71826 502.9269 18.05811 503.4091 17.71594 503.8912 18.78882 504.3733 19.25293 504.8554 19.14587 505.3375 18.41870 505.8196 16.50122 506.3018 14.30554 506.7839 13.26782 507.2660 13.79651 507.7481 14.72034 508.2302 14.15833 508.7123 11.45984 509.1945 9.953857 509.6766 10.71008 510.1587 11.39661 510.6408 10.87671 511.1229 9.787354 511.6050 9.405640 512.0872 10.45776 512.5693 12.12024 513.0514 12.88025 513.5335 12.60132 514.0156 12.39514 514.4977 12.78430 514.9799 13.00037 515.4620 12.25476 515.9441 10.71411 516.4262 9.435059 516.9083 8.798828 517.3904 8.664429 517.8726 9.155762 518.3547 10.16943 518.8368 10.53040 519.3189 9.448853 519.8010 7.654907 520.2831 6.905640 520.7653 7.514526 521.2474 7.994019 521.7295 7.935303 522.2116 7.745483 522.6937 7.787964 523.1758 8.068481 523.6580 8.469116 524.1401 8.982544 524.6222 9.446533 525.1043 8.924316 525.5864 5.882813 526.0685 4.093384 526.5507 4.746216 527.0328 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