#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:17 +0300 (Thu, 26 Apr 2018) $ #$Revision: 514 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000066.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_1000066 loop_ _publ_author_name 'Yakubovich, O. V.' 'Massa, W.' 'Liferovich, R. P.' 'Pakhomovsky, Y. A.' _publ_section_title ; The crystal structure of bakhchisaraitsevite, [Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia Locality: Kovdor phoscorite - carbonatite complex, Russia ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 831 _journal_page_last 838 _journal_paper_doi 10.2113/gscanmin.38.4.831 _journal_volume 38 _journal_year 2000 _chemical_compound_source R060607 _chemical_formula_sum 'Fe0.528 H15 Mg4.472 Na2 O23 P4' _chemical_name_mineral Bakhchisaraitsevite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 102.01 _cell_angle_gamma 90 _cell_length_a 8.3086 _cell_length_b 12.906 _cell_length_c 17.486 _cell_volume 1833.995 _exptl_crystal_density_diffrn 2.503 _cod_original_cell_volume 1833.996 _cod_original_formula_sum '(Mg4.472 Fe.528) P4 Na2 O23 H15' _cod_database_code 9004595 _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 R060607.rod _rod_data_source.block 3500000 _rod_database.code 1000066 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 9004595 COD http://www.crystallography.net/cod/9004595.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 93.97052 0.0000000E+00 94.45264 3.377197 94.93475 5.124512 95.41687 6.092896 95.89898 8.406006 96.38110 12.76880 96.86321 14.32324 97.34533 11.76709 97.82745 4.825562 98.30956 0.3774410 98.79168 0.1785890 99.27380 0.6467290 99.75591 2.422363 100.2380 4.699402 100.7201 6.758362 101.2023 8.524719 101.6844 10.31708 102.1665 11.27362 102.6486 9.957214 103.1307 8.171570 103.6128 7.839600 104.0950 9.097168 104.5771 11.15649 105.0592 13.59998 105.5413 16.33142 106.0234 19.57910 106.5055 23.86176 106.9877 29.06995 107.4698 34.17914 107.9519 40.17578 108.4340 43.78912 108.9161 43.08075 109.3982 38.72839 109.8804 32.87213 110.3625 27.77802 110.8446 24.54718 111.3267 24.58948 111.8088 26.97583 112.2909 28.32129 112.7731 28.63672 113.2552 28.69440 113.7373 28.71967 114.2194 30.12799 114.7015 33.32446 115.1836 35.78229 115.6658 38.15692 116.1479 40.00110 116.6300 40.61450 117.1121 39.72797 117.5942 37.64038 118.0763 34.75183 118.5584 30.90869 119.0406 27.20880 119.5227 23.34784 120.0048 19.53833 120.4869 16.92676 120.9690 16.72614 121.4511 17.92029 121.9333 18.02289 122.4154 16.76581 122.8975 15.73645 123.3796 14.82123 123.8617 14.07727 124.3438 13.38983 124.8260 13.75732 125.3081 13.93121 125.7902 12.49390 126.2723 8.632568 126.7544 3.442444 127.2365 0.6550900 127.7187 3.829895 128.2008 5.451233 128.6829 5.033752 129.1650 3.298096 129.6471 1.030640 130.1292 1.457214 130.6114 4.055847 131.0935 5.231201 131.5756 3.368286 132.0577 1.574158 132.5398 0.6590580 133.0219 0.4210210 133.5041 0.2102660 133.9862 0.6155400 134.4683 2.296204 134.9504 3.071350 135.4325 2.516602 135.9146 1.613281 136.3968 0.8255620 136.8789 0.2368160 137.3610 0.2075200 137.8431 0.5117800 138.3252 0.5912480 138.8073 1.167725 139.2895 2.549500 139.7716 4.270935 140.2537 6.068359 140.7358 8.023132 141.2179 9.571045 141.7000 9.945801 142.1821 9.291443 142.6643 8.131287 143.1464 6.306519 143.6285 4.105652 144.1106 2.305298 144.5927 0.9586180 145.0748 0.3287350 145.5570 0.6026000 146.0391 1.790710 146.5212 3.131836 147.0033 4.110474 147.4854 4.740601 147.9675 4.854126 148.4497 3.997742 148.9318 2.836914 149.4139 1.735107 149.8960 0.7698360 150.3781 0.3004150 150.8602 1.903687 151.3424 4.526245 151.8245 3.777588 152.3066 2.909302 152.7887 1.569519 153.2708 0.8759160 153.7529 4.624634 154.2351 8.857574 154.7172 11.50922 155.1993 10.82870 155.6814 10.53979 156.1635 11.49066 156.6456 12.74707 157.1278 13.10535 157.6099 11.91803 158.0920 9.601929 158.5741 7.901184 159.0562 6.749115 159.5383 6.149200 160.0205 6.377594 160.5026 7.166473 160.9847 8.036560 161.4668 8.865112 161.9489 9.502350 162.4310 9.420624 162.9131 8.125488 163.3953 6.676025 163.8774 5.612549 164.3595 4.916382 164.8416 4.465118 165.3237 4.218842 165.8058 4.194397 166.2880 4.356781 166.7701 4.729645 167.2522 5.216797 167.7343 5.823547 168.2164 6.627472 168.6985 7.175323 169.1807 6.707611 169.6628 5.972931 170.1449 5.945068 170.6270 7.275146 171.1091 9.355255 171.5912 10.84845 172.0734 11.71704 172.5555 12.01620 173.0376 11.48734 173.5197 10.55597 174.0018 9.818542 174.4839 9.666077 174.9661 9.990601 175.4482 10.15414 175.9303 9.896179 176.4124 9.762085 176.8945 9.859070 177.3766 10.17484 177.8588 10.69312 178.3409 11.42392 178.8230 12.39609 179.3051 13.39926 179.7872 14.48532 180.2693 15.50937 180.7515 16.46075 181.2336 17.31830 181.7157 18.02814 182.1978 18.52756 182.6799 18.80539 183.1620 19.08942 183.6441 18.66742 184.1263 18.76804 184.6084 20.45517 185.0905 23.37854 185.5726 25.98892 186.0547 26.84897 186.5368 25.77786 187.0190 25.58798 187.5011 27.20450 187.9832 29.07867 188.4653 29.90820 188.9474 29.52136 189.4296 28.74872 189.9117 28.31781 190.3938 28.27313 190.8759 28.61102 191.3580 30.10663 191.8401 31.59451 192.3223 31.43271 192.8044 29.23703 193.2865 26.91345 193.7686 26.69690 194.2507 27.93033 194.7328 28.62067 195.2150 27.34570 195.6971 25.22751 196.1792 24.57138 196.6613 25.93372 197.1434 28.06201 197.6255 30.39624 198.1077 32.76038 198.5898 34.59686 199.0719 35.43738 199.5540 35.46017 200.0361 35.31879 200.5182 34.32956 201.0004 34.24622 201.4825 36.30356 201.9646 39.90558 202.4467 43.57590 202.9288 46.27301 203.4109 48.07932 203.8930 50.03467 204.3752 51.99142 204.8573 54.28461 205.3394 57.34326 205.8215 60.85629 206.3036 64.12122 206.7857 66.47043 207.2679 67.84494 207.7500 69.48157 208.2321 72.26279 208.7142 74.43448 209.1963 74.84113 209.6784 74.15643 210.1606 73.71536 210.6427 74.78986 211.1248 77.57281 211.6069 79.94846 212.0890 81.98563 212.5711 83.58493 213.0533 84.31030 213.5354 84.45300 214.0175 84.87561 214.4996 86.46985 214.9817 89.54535 215.4638 91.52905 215.9460 91.69968 216.4281 91.67917 216.9102 92.11935 217.3923 93.09860 217.8744 94.45792 218.3565 96.00974 218.8387 97.73608 219.3208 100.3070 219.8029 104.3113 220.2850 108.5746 220.7671 112.7056 221.2492 116.5565 221.7314 119.6379 222.2135 121.2631 222.6956 121.3364 223.1777 122.5370 223.6598 125.8714 224.1419 129.5831 224.6240 132.3406 225.1062 134.0939 225.5883 135.6697 226.0704 137.9203 226.5525 140.5537 227.0346 142.0005 227.5167 141.2827 227.9989 139.9016 228.4810 139.2258 228.9631 139.3526 229.4452 139.6931 229.9273 140.1330 230.4094 140.3612 230.8916 139.6392 231.3737 137.2206 231.8558 134.1666 232.3379 131.7554 232.8200 130.1145 233.3021 128.3242 233.7843 125.1756 234.2664 121.5703 234.7485 119.0060 235.2306 118.4355 235.7127 118.5773 236.1948 117.5904 236.6770 115.2021 237.1591 112.7838 237.6412 110.5433 238.1233 108.8130 238.6054 108.2046 239.0875 109.2919 239.5697 111.0225 240.0518 111.6415 240.5339 110.8082 241.0160 109.9432 241.4981 109.3252 241.9802 109.0530 242.4624 109.3018 242.9445 110.1697 243.4266 111.4830 243.9087 112.9315 244.3908 114.4415 244.8729 116.2721 245.3550 119.2459 245.8372 122.1736 246.3193 123.7969 246.8014 123.6295 247.2835 122.7284 247.7656 122.9671 248.2477 124.8499 248.7299 126.7148 249.2120 128.2459 249.6941 129.6653 250.1762 131.2898 250.6583 133.1851 251.1404 134.8711 251.6226 135.4477 252.1047 134.3019 252.5868 133.4297 253.0689 133.1988 253.5510 133.1282 254.0331 132.9714 254.5153 132.6435 254.9974 132.0786 255.4795 131.1454 255.9616 129.7022 256.4437 128.1831 256.9258 126.2605 257.4080 124.5189 257.8901 123.4389 258.3722 123.0572 258.8543 122.9501 259.3364 122.5996 259.8185 122.1133 260.3007 121.0365 260.7828 118.5829 261.2649 116.2462 261.7470 115.2419 262.2291 115.5136 262.7112 115.9320 263.1934 115.1959 263.6755 113.0438 264.1576 110.5611 264.6397 107.4762 265.1218 104.3644 265.6039 101.5334 266.0861 99.00732 266.5682 96.67941 267.0503 94.51547 267.5324 92.64581 268.0145 90.05005 268.4966 86.04758 268.9788 82.09259 269.4609 79.06601 269.9430 76.80853 270.4251 74.54761 270.9072 71.64191 271.3893 68.08984 271.8715 64.53925 272.3536 61.20392 272.8357 57.67477 273.3178 53.74667 273.7999 49.48358 274.2820 45.00507 274.7642 40.28067 275.2463 35.40106 275.7284 31.69351 276.2105 30.43393 276.6926 28.66840 277.1747 24.81070 277.6568 19.66299 278.1389 15.09436 278.6211 12.15427 279.1032 10.50409 279.5853 8.710419 280.0674 6.242828 280.5495 4.259979 281.0316 3.573608 281.5138 3.506958 281.9959 2.693726 282.4780 0.4301150 282.9601 2.523926 283.4422 4.080688 283.9243 3.666321 284.4065 3.224823 284.8886 3.008850 285.3707 3.031525 285.8528 3.489166 286.3349 4.523071 286.8170 5.543701 287.2992 5.433014 287.7813 3.838379 288.2634 2.437225 288.7455 1.402435 289.2276 0.7301640 289.7097 0.6849980 290.1919 1.365265 290.6740 1.884552 291.1561 1.011810 291.6382 1.461914 292.1203 3.731018 292.6024 5.839050 293.0846 7.540710 293.5667 8.510254 294.0488 8.716064 294.5309 8.515106 295.0130 8.041656 295.4951 7.325165 295.9773 7.246094 296.4594 8.209747 296.9415 9.554596 297.4236 10.98233 297.9057 12.41165 298.3878 13.47186 298.8700 13.89957 299.3521 13.68359 299.8342 13.18420 300.3163 11.79602 300.7984 10.69180 301.2805 10.83289 301.7627 11.96277 302.2448 12.81506 302.7269 12.57120 303.2090 11.71130 303.6911 11.70410 304.1732 12.99503 304.6554 14.36133 305.1375 15.53903 305.6196 16.42288 306.1017 16.54010 306.5838 15.48117 307.0659 13.96405 307.5481 13.48929 308.0302 14.24359 308.5123 14.96481 308.9944 15.11795 309.4765 14.93442 309.9586 14.85757 310.4408 15.03473 310.9229 15.52304 311.4050 16.41266 311.8871 17.64578 312.3692 18.89474 312.8513 20.07315 313.3335 21.33301 313.8156 22.93488 314.2977 24.91232 314.7798 26.69708 315.2619 27.64667 315.7440 27.80167 316.2262 28.16217 316.7083 29.03848 317.1904 30.12488 317.6725 31.19928 318.1546 32.15027 318.6367 32.71765 319.1188 32.63931 319.6010 32.10428 320.0831 31.91055 320.5652 32.44907 321.0473 32.93652 321.5294 32.93564 322.0115 32.52176 322.4937 31.97107 322.9758 31.45845 323.4579 30.82724 323.9400 29.70125 324.4221 27.94180 324.9042 26.10576 325.3864 24.09364 325.8685 22.17422 326.3506 20.97968 326.8327 20.82864 327.3148 21.00273 327.7969 20.30222 328.2791 18.59351 328.7612 17.02214 329.2433 15.76762 329.7254 14.77870 330.2075 13.95825 330.6896 13.28941 331.1718 12.94554 331.6539 13.22968 332.1360 14.20317 332.6181 14.76802 333.1002 14.72198 333.5823 14.38634 334.0645 13.78871 334.5466 13.02475 335.0287 12.57077 335.5108 12.88583 335.9929 13.80412 336.4750 14.11053 336.9572 13.06842 337.4393 12.25131 337.9214 12.44315 338.4035 13.36595 338.8856 14.43707 339.3677 15.45793 339.8499 16.29877 340.3320 16.54610 340.8141 15.99138 341.2962 15.22760 341.7783 14.23152 342.2604 13.19698 342.7426 12.42305 343.2247 11.99646 343.7068 11.66254 344.1889 11.04829 344.6710 9.972885 345.1531 9.191162 345.6353 9.073151 346.1174 9.067429 346.5995 8.738663 347.0816 8.060028 347.5637 7.230438 348.0458 6.410614 348.5280 5.593628 349.0101 4.962952 349.4922 4.551407 349.9743 4.242523 350.4564 4.131165 350.9385 4.101074 351.4207 3.853149 351.9028 3.182205 352.3849 2.241547 352.8670 1.684479 353.3491 1.842545 353.8312 1.973114 354.3134 1.877625 354.7955 1.753296 355.2776 1.925323 355.7597 2.491821 356.2418 3.112198 356.7239 3.178772 357.2061 2.251953 357.6882 1.653366 358.1703 1.558655 358.6524 1.623322 359.1345 1.639084 359.6166 1.574570 360.0987 1.515778 360.5808 1.573608 361.0630 1.792526 361.5451 1.673782 362.0272 1.043701 362.5093 0.2831120 362.9914 0.6108090 363.4735 1.538803 363.9557 2.330078 364.4378 2.884460 364.9199 3.226089 365.4020 3.461166 365.8841 3.691757 366.3662 3.640274 366.8484 2.829254 367.3305 1.957382 367.8126 1.858337 368.2947 2.750168 368.7768 3.949661 369.2589 4.330994 369.7411 3.472641 370.2232 2.934616 370.7053 3.131531 371.1874 3.337891 371.6695 3.207672 372.1516 2.720947 372.6338 2.013229 373.1159 1.088928 373.5980 3.2150000E-02 374.0801 0.6296690 374.5622 0.1058960 375.0443 0.3510130 375.5265 0.6716610 376.0086 2.500504 376.4907 4.491516 376.9728 6.427643 377.4549 8.143250 377.9370 9.158173 378.4192 9.149567 378.9013 9.357407 379.3834 10.06102 379.8655 11.14661 380.3476 12.72054 380.8297 14.79144 381.3119 16.80951 381.7940 18.03140 382.2761 18.48358 382.7582 19.43172 383.2403 21.36606 383.7224 23.45979 384.2046 25.17691 384.6867 26.57101 385.1688 27.89371 385.6509 29.15697 386.1330 30.45145 386.6151 32.06190 387.0973 34.09068 387.5794 36.04745 388.0615 37.44243 388.5436 38.65172 389.0257 40.29588 389.5078 42.78949 389.9900 45.19153 390.4721 46.52914 390.9542 46.93260 391.4363 47.43098 391.9184 48.48781 392.4005 49.61278 392.8827 50.15158 393.3648 50.10529 393.8469 49.78186 394.3290 49.17979 394.8111 48.41544 395.2932 47.68700 395.7754 47.01920 396.2575 46.33162 396.7396 45.50723 397.2217 44.57214 397.7038 43.78377 398.1859 43.38513 398.6681 42.92313 399.1501 42.11620 399.6323 40.99312 400.1144 39.65808 400.5965 38.12956 401.0786 36.47310 401.5607 34.89069 402.0428 33.24898 402.5250 31.87952 403.0071 31.06789 403.4892 30.45610 403.9713 29.64285 404.4534 28.53905 404.9355 27.28310 405.4177 26.01611 405.8998 24.72325 406.3819 23.56438 406.8640 22.40959 407.3461 21.49643 407.8282 21.06851 408.3104 20.98256 408.7925 20.90279 409.2746 20.62250 409.7567 20.15799 410.2388 19.57039 410.7209 18.35336 411.2031 17.71057 411.6852 18.15282 412.1673 18.96832 412.6494 19.40631 413.1315 19.31342 413.6136 19.18501 414.0958 19.78256 414.5779 21.42792 415.0600 22.49078 415.5421 22.40527 416.0242 22.23659 416.5063 22.43819 416.9885 22.89169 417.4706 23.16844 417.9527 22.83408 418.4348 22.27765 418.9169 22.99277 419.3990 25.69347 419.8812 28.01915 420.3633 28.84695 420.8454 29.16660 421.3275 29.93770 421.8096 31.40976 422.2917 32.96114 422.7739 33.74037 423.2560 33.81824 423.7381 34.66534 424.2202 37.01863 424.7023 39.56419 425.1844 41.17166 425.6666 42.02893 426.1487 42.94249 426.6308 44.28520 427.1129 45.91437 427.5950 47.61723 428.0771 49.37956 428.5593 51.21788 429.0414 53.13216 429.5235 55.18900 430.0056 57.52361 430.4877 60.41937 430.9698 63.01628 431.4520 64.59654 431.9341 65.58524 432.4162 66.84312 432.8983 68.63731 433.3804 70.74609 433.8625 72.97552 434.3447 75.34827 434.8268 77.05206 435.3089 77.60127 435.7910 77.85118 436.2731 78.62192 436.7552 79.63780 437.2374 79.82260 437.7195 78.46846 438.2016 75.98714 438.6837 73.96208 439.1658 72.63184 439.6479 71.45657 440.1301 70.73248 440.6122 69.96021 441.0943 68.54514 441.5764 66.44585 442.0585 64.23256 442.5406 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