#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:37 +0300 (Thu, 26 Apr 2018) $ #$Revision: 519 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000071.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_1000071 loop_ _publ_author_name 'Hatert, F.' 'Lefevre, P.' 'Fransolet, A. M.' _publ_section_title ; The crystal structure of bertossaite, CaLi2[Al4(PO4)4(OH,F)4] ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1079 _journal_page_last 1087 _journal_paper_doi 10.3749/canmin.49.4.1079 _journal_volume 49 _journal_year 2011 _chemical_compound_source 'Buranga pegmatite, Rwanda' _chemical_formula_sum 'Al4 Ca0.87 H4 Li3.72 Na0.41 O20 P4' _chemical_name_mineral Bertossaite _space_group_IT_number 72 _symmetry_space_group_name_Hall '-I 2a 2' _symmetry_space_group_name_H-M 'I m c b' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.476 _cell_length_b 15.744 _cell_length_c 7.228 _cell_volume 1305.942 _exptl_crystal_density_diffrn 3.184 _cod_original_formula_sum 'Li3.72 Na.41 Ca.87 Al4 P4 O20 H4' _cod_database_code 9016383 _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 R060666.rod _rod_data_source.block 3500000 _rod_database.code 1000071 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 9016383 COD http://www.crystallography.net/cod/9016383.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 95.41687 0.0000000E+00 95.89898 2.677002 96.38110 8.252197 96.86321 14.74658 97.34533 20.92676 97.82745 17.46411 98.30956 12.08984 98.79168 5.059326 99.27380 2.470459 99.75591 5.753418 100.2380 10.41016 100.7201 13.13403 101.2023 12.70532 101.6844 10.28198 102.1665 7.689697 102.6486 3.773926 103.1307 0.6855470 103.6128 0.1704100 104.0950 0.3396000 104.5771 1.197754 105.0592 4.256348 105.5413 7.579102 106.0234 10.80786 106.5055 15.05859 106.9877 21.23291 107.4698 26.03613 107.9519 27.93506 108.4340 29.84912 108.9161 32.26074 109.3982 33.36450 109.8804 32.33301 110.3625 27.38892 110.8446 17.38477 111.3267 11.61353 111.8088 13.21851 112.2909 15.63037 112.7731 15.70239 113.2552 13.02759 113.7373 9.312988 114.2194 7.013184 114.7015 7.276611 115.1836 7.582520 115.6658 8.596924 116.1479 9.309082 116.6300 8.343750 117.1121 5.120117 117.5942 0.8212890 118.0763 1.698486 118.5584 2.365723 119.0406 2.096191 119.5227 0.3134770 120.0048 2.330811 120.4869 3.850342 120.9690 2.634277 121.4511 0.3229980 121.9333 0.1445310 122.4154 2.584961 122.8975 6.264893 123.3796 10.35059 123.8617 15.01416 124.3438 19.33838 124.8260 23.61108 125.3081 27.08032 125.7902 28.45386 126.2723 26.59961 126.7544 23.15210 127.2365 21.65869 127.7187 22.90308 128.2008 24.80371 128.6829 26.66724 129.1650 28.65063 129.6471 31.05518 130.1292 34.13599 130.6114 37.81055 131.0935 41.36401 131.5756 44.70776 132.0577 48.06592 132.5398 52.22729 133.0219 56.57153 133.5041 59.49854 133.9862 59.26709 134.4683 54.90210 134.9504 54.19019 135.4325 59.28491 135.9146 65.68701 136.3968 70.62769 136.8789 73.83691 137.3610 76.92212 137.8431 81.88135 138.3252 89.18262 138.8073 96.38892 139.2895 103.0967 139.7716 110.0657 140.2537 118.1440 140.7358 127.5122 141.2179 136.9604 141.7000 145.3831 142.1821 152.8555 142.6643 158.0698 143.1464 160.5505 143.6285 160.1370 144.1106 157.8975 144.5927 153.6333 145.0748 148.1985 145.5570 143.0210 146.0391 138.1462 146.5212 132.7686 147.0033 126.2085 147.4854 118.4409 147.9675 109.9075 148.4497 99.04565 148.9318 88.45386 149.4139 79.63062 149.8960 72.53784 150.3781 66.35229 150.8602 60.35889 151.3424 54.13062 151.8245 49.10303 152.3066 46.28174 152.7887 43.97925 153.2708 42.34570 153.7529 39.04443 154.2351 34.92310 154.7172 32.12549 155.1993 30.48218 155.6814 30.64966 156.1635 34.56250 156.6456 39.73364 157.1278 43.16309 157.6099 43.36816 158.0920 41.02344 158.5741 38.76343 159.0562 35.38940 159.5383 33.32520 160.0205 33.53149 160.5026 35.50854 160.9847 38.27979 161.4668 41.53735 161.9489 45.06763 162.4310 47.89209 162.9131 50.31348 163.3953 51.85107 163.8774 51.45972 164.3595 49.38403 164.8416 48.12695 165.3237 49.75806 165.8058 53.26099 166.2880 56.08643 166.7701 57.46851 167.2522 58.48999 167.7343 60.54932 168.2164 63.90479 168.6985 66.94775 169.1807 68.93286 169.6628 70.09424 170.1449 70.46777 170.6270 69.89990 171.1091 68.58643 171.5912 67.00513 172.0734 65.20361 172.5555 63.06201 173.0376 60.96533 173.5197 58.49707 174.0018 54.92993 174.4839 49.65552 174.9661 42.93213 175.4482 36.45679 175.9303 29.89014 176.4124 24.10083 176.8945 19.16187 177.3766 15.28076 177.8588 12.84155 178.3409 12.25854 178.8230 13.49023 179.3051 13.19019 179.7872 9.805664 180.2693 6.660400 180.7515 4.696777 181.2336 3.743896 181.7157 3.219727 182.1978 2.665039 182.6799 2.063232 183.1620 1.249023 183.6441 6.7626998E-02 184.1263 1.345703 184.6084 2.352295 185.0905 3.062012 185.5726 3.548584 186.0547 3.877197 186.5368 4.026855 187.0190 3.939209 187.5011 3.464600 187.9832 2.843262 188.4653 2.093750 188.9474 1.238281 189.4296 0.6623540 189.9117 0.9833980 190.3938 2.138428 190.8759 2.610840 191.3580 1.577393 191.8401 9.9120997E-02 192.3223 0.4812010 192.8044 0.1267090 193.2865 0.8630370 193.7686 0.5283200 194.2507 0.5468750 194.7328 1.381836 195.2150 1.552490 195.6971 1.293457 196.1792 1.002930 196.6613 0.5952150 197.1434 0.4021000 197.6255 0.9282230 198.1077 1.869141 198.5898 2.445557 199.0719 1.791992 199.5540 0.3173830 200.0361 1.0986000E-02 200.5182 2.004150 201.0004 3.531982 201.4825 2.796875 201.9646 0.4304200 202.4467 1.989746 202.9288 3.492432 203.4109 4.101563 203.8930 4.145996 204.3752 2.993408 204.8573 1.862061 205.3394 1.241211 205.8215 1.011963 206.3036 0.8188480 206.7857 0.3125000 207.2679 0.5441890 207.7500 0.9992680 208.2321 0.6650390 208.7142 0.2585450 209.1963 2.2705000E-02 209.6784 0.2082520 210.1606 0.3962400 210.6427 0.6870120 211.1248 1.104980 211.6069 1.487061 212.0890 2.542725 212.5711 2.941895 213.0533 1.632568 213.5354 0.9726560 214.0175 3.535645 214.4996 4.783203 214.9817 4.475342 215.4638 4.415771 215.9460 4.962646 216.4281 5.373535 216.9102 4.749512 217.3923 3.428711 217.8744 2.939941 218.3565 4.960205 218.8387 9.968506 219.3208 12.86157 219.8029 12.15259 220.2850 10.82251 220.7671 10.36475 221.2492 10.93555 221.7314 12.34766 222.2135 14.64185 222.6956 17.87671 223.1777 20.54736 223.6598 21.98022 224.1419 23.33618 224.6240 25.83276 225.1062 29.45288 225.5883 32.61743 226.0704 33.71655 226.5525 33.03931 227.0346 33.23486 227.5167 34.64819 227.9989 36.88892 228.4810 39.86816 228.9631 43.60400 229.4452 47.29346 229.9273 50.21265 230.4094 52.61475 230.8916 55.23022 231.3737 58.50464 231.8558 61.85156 232.3379 64.43481 232.8200 66.11475 233.3021 67.92725 233.7843 70.51904 234.2664 73.70483 234.7485 77.32227 235.2306 81.59326 235.7127 86.06616 236.1948 90.03638 236.6770 93.35596 237.1591 96.90649 237.6412 101.7258 238.1233 106.8525 238.6054 111.1494 239.0875 114.0012 239.5697 116.2908 240.0518 119.6382 240.5339 124.6279 241.0160 128.7695 241.4981 130.6223 241.9802 131.3423 242.4624 132.0925 242.9445 133.4253 243.4266 134.4963 243.9087 133.7610 244.3908 130.8135 244.8729 127.1240 245.3550 122.8340 245.8372 118.2271 246.3193 113.5803 246.8014 108.9910 247.2835 104.2058 247.7656 98.63379 248.2477 91.99097 248.7299 85.06152 249.2120 77.48706 249.6941 70.19336 250.1762 63.77197 250.6583 58.35913 251.1404 53.83057 251.6226 50.16162 252.1047 47.93481 252.5868 45.39209 253.0689 41.53076 253.5510 37.87817 254.0331 35.61841 254.5153 35.01514 254.9974 35.31519 255.4795 35.44238 255.9616 35.45020 256.4437 35.15454 256.9258 34.18506 257.4080 33.23950 257.8901 32.76294 258.3722 32.87231 258.8543 33.35352 259.3364 33.98853 259.8185 35.00586 260.3007 35.44580 260.7828 34.73560 261.2649 34.05176 261.7470 34.21729 262.2291 35.32080 262.7112 36.76367 263.1934 37.87427 263.6755 38.56885 264.1576 39.05884 264.6397 38.96362 265.1218 39.01831 265.6039 39.98413 266.0861 41.64233 266.5682 42.88721 267.0503 42.46289 267.5324 39.86938 268.0145 38.90405 268.4966 41.16309 268.9788 43.24951 269.4609 43.42554 269.9430 41.83447 270.4251 39.67358 270.9072 37.94312 271.3893 36.66870 271.8715 35.10718 272.3536 31.74316 272.8357 29.59326 273.3178 30.62451 273.7999 34.04492 274.2820 37.73218 274.7642 40.39258 275.2463 42.01343 275.7284 42.31055 276.2105 40.40918 276.6926 38.50073 277.1747 36.79956 277.6568 35.59570 278.1389 35.66064 278.6211 37.60059 279.1032 40.87280 279.5853 43.12524 280.0674 43.48389 280.5495 44.06689 281.0316 45.62988 281.5138 47.75220 281.9959 49.61328 282.4780 50.80518 282.9601 51.73584 283.4422 53.57324 283.9243 57.39575 284.4065 60.04395 284.8886 60.16626 285.3707 58.92334 285.8528 57.81519 286.3349 57.26636 286.8170 57.40869 287.2992 58.80371 287.7813 62.15210 288.2634 64.27588 288.7455 63.82690 289.2276 62.22144 289.7097 61.10742 290.1919 60.85352 290.6740 61.05322 291.1561 61.44238 291.6382 62.15625 292.1203 61.80005 292.6024 60.03369 293.0846 57.24194 293.5667 53.25903 294.0488 48.09863 294.5309 43.38696 295.0130 40.90088 295.4951 40.68359 295.9773 39.56470 296.4594 36.47510 296.9415 33.13013 297.4236 31.05884 297.9057 30.21313 298.3878 29.21118 298.8700 26.91162 299.3521 23.58838 299.8342 21.15942 300.3163 19.95264 300.7984 19.32031 301.2805 19.45679 301.7627 20.04956 302.2448 19.48901 302.7269 16.31006 303.2090 11.87061 303.6911 10.31152 304.1732 13.61963 304.6554 16.30151 305.1375 15.00586 305.6196 11.17114 306.1017 8.601318 306.5838 8.926025 307.0659 10.83228 307.5481 11.81494 308.0302 11.72681 308.5123 11.64209 308.9944 11.55713 309.4765 11.77490 309.9586 12.94824 310.4408 15.33618 310.9229 18.28809 311.4050 20.93311 311.8871 23.23730 312.3692 25.85059 312.8513 29.39795 313.3335 33.07031 313.8156 35.99292 314.2977 38.02686 314.7798 39.29126 315.2619 39.46558 315.7440 38.67944 316.2262 38.90845 316.7083 40.81470 317.1904 43.43359 317.6725 45.93970 318.1546 48.33936 318.6367 51.16968 319.1188 54.91016 319.6010 59.39453 320.0831 63.68481 320.5652 67.35498 321.0473 71.27759 321.5294 76.46069 322.0115 82.42773 322.4937 87.34668 322.9758 89.95166 323.4579 91.45752 323.9400 94.97729 324.4221 100.6892 324.9042 107.1943 325.3864 114.7200 325.8685 122.9189 326.3506 130.9045 326.8327 138.2693 327.3148 145.3250 327.7969 152.7356 328.2791 160.6663 328.7612 168.2769 329.2433 174.5793 329.7254 180.6609 330.2075 188.5071 330.6896 198.5068 331.1718 207.9690 331.6539 213.9333 332.1360 216.0134 332.6181 218.6829 333.1002 224.2070 333.5823 229.0212 334.0645 230.1475 334.5466 227.5850 335.0287 223.4133 335.5108 219.1187 335.9929 214.5420 336.4750 208.6189 336.9572 200.6362 337.4393 191.9578 337.9214 182.5579 338.4035 172.9004 338.8856 164.3054 339.3677 157.5879 339.8499 151.9351 340.3320 144.9631 340.8141 135.7595 341.2962 126.9153 341.7783 119.2712 342.2604 112.1445 342.7426 104.5222 343.2247 96.14868 343.7068 87.87207 344.1889 80.98730 344.6710 76.17163 345.1531 70.74878 345.6353 63.90576 346.1174 57.10107 346.5995 51.47339 347.0816 47.12427 347.5637 43.35376 348.0458 39.57397 348.5280 35.74951 349.0101 32.86890 349.4922 31.64282 349.9743 30.48608 350.4564 28.76221 350.9385 26.60669 351.4207 24.34888 351.9028 22.16309 352.3849 20.11450 352.8670 18.45728 353.3491 17.32324 353.8312 16.42798 354.3134 15.69702 354.7955 15.20874 355.2776 15.11768 355.7597 15.47095 356.2418 16.04785 356.7239 16.50317 357.2061 16.97974 357.6882 16.95947 358.1703 15.65503 358.6524 14.46973 359.1345 14.65063 359.6166 16.09668 360.0987 17.55737 360.5808 17.67944 361.0630 16.18628 361.5451 15.99561 362.0272 18.20190 362.5093 20.47070 362.9914 22.47363 363.4735 23.93140 363.9557 24.30371 364.4378 23.16187 364.9199 21.00122 365.4020 19.93677 365.8841 20.87109 366.3662 21.75684 366.8484 22.00537 367.3305 22.27612 367.8126 23.43481 368.2947 25.69629 368.7768 28.22437 369.2589 29.71289 369.7411 29.90771 370.2232 29.71045 370.7053 29.08887 371.1874 28.15845 371.6695 26.70874 372.1516 24.90820 372.6338 23.29346 373.1159 22.52563 373.5980 22.55542 374.0801 21.71411 374.5622 19.10791 375.0443 16.68164 375.5265 14.81299 376.0086 13.57715 376.4907 13.23706 376.9728 14.10864 377.4549 15.47437 377.9370 15.73364 378.4192 14.67676 378.9013 13.09534 379.3834 11.07971 379.8655 8.717896 380.3476 5.663696 380.8297 1.880249 381.3119 1.293579 381.7940 1.830933 382.2761 0.1903080 382.7582 0.6756590 383.2403 1.998779 383.7224 5.037964 384.2046 6.561646 384.6867 6.826660 385.1688 6.900146 385.6509 7.605225 386.1330 8.457031 386.6151 8.198486 387.0973 6.554443 387.5794 4.817017 388.0615 3.776123 388.5436 3.105347 389.0257 2.261353 389.5078 0.8099370 389.9900 0.1970210 390.4721 0.7165530 390.9542 3.249512 391.4363 4.851563 391.9184 4.344482 392.4005 2.968262 392.8827 2.559692 393.3648 3.200195 393.8469 3.525513 394.3290 2.690186 394.8111 1.290649 395.2932 0.2034910 395.7754 0.4682620 396.2575 0.7407230 396.7396 0.3028560 397.2217 0.6701660 397.7038 0.5800780 398.1859 1.620117 398.6681 4.050293 399.1501 5.802002 399.6323 6.799194 400.1144 6.717773 400.5965 5.146729 401.0786 2.784058 401.5607 1.721680 402.0428 2.213623 402.5250 3.273682 403.0071 5.404907 403.4892 7.699707 403.9713 8.850098 404.4534 8.628784 404.9355 8.244751 405.4177 9.198120 405.8998 11.91125 406.3819 13.85864 406.8640 14.88257 407.3461 15.41077 407.8282 15.16052 408.3104 14.57776 408.7925 14.80725 409.2746 16.69812 409.7567 19.63159 410.2388 20.70654 410.7209 17.50000 411.2031 15.53369 411.6852 15.58594 412.1673 16.87061 412.6494 19.07654 413.1315 21.93518 413.6136 24.53003 414.0958 25.38513 414.5779 23.78992 415.0600 23.32129 415.5421 25.54492 416.0242 27.47205 416.5063 27.43335 416.9885 26.13232 417.4706 25.32178 417.9527 26.01038 418.4348 28.10156 418.9169 31.53125 419.3990 37.19141 419.8812 42.18481 420.3633 45.29175 420.8454 47.53625 421.3275 49.79993 421.8096 52.29224 422.2917 54.62891 422.7739 56.29504 423.2560 57.31653 423.7381 58.38965 424.2202 59.21619 424.7023 60.68494 425.1844 63.62549 425.6666 67.73425 426.1487 71.96338 426.6308 76.38611 427.1129 80.44934 427.5950 82.87695 428.0771 83.55310 428.5593 84.81567 429.0414 88.33862 429.5235 93.04919 430.0056 96.40833 430.4877 97.79553 430.9698 99.26855 431.4520 102.0371 431.9341 105.5798 432.4162 108.9314 432.8983 111.8622 433.3804 114.4235 433.8625 116.5275 434.3447 118.0698 434.8268 120.0967 435.3089 122.8362 435.7910 125.8970 436.2731 129.1884 436.7552 132.5953 437.2374 135.9276 437.7195 139.1318 438.2016 142.0563 438.6837 144.0793 439.1658 144.9144 439.6479 145.0194 440.1301 143.8806 440.6122 142.4652 441.0943 141.8486 441.5764 142.1174 442.0585 142.3080 442.5406 141.3901 443.0227 139.3844 443.5049 136.2128 443.9870 130.6169 444.4691 125.2223 444.9512 121.1045 445.4333 117.8024 445.9154 114.2540 446.3976 109.8790 446.8797 105.3396 447.3618 102.1464 447.8439 100.5353 448.3260 99.35168 448.8081 99.97510 449.2903 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