#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:53 +0300 (Thu, 26 Apr 2018) $ #$Revision: 481 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000038.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_1000038 loop_ _publ_author_name 'Dzikowski, T. J.' 'Groat, L. A.' 'Jambor, J. L.' _publ_section_title ; The symmetry and crystal structure of gorceixite, BaAl3[PO3(O,OH)]2(OH)6, a member of the alunite supergroup Locality: Rapid Creek area, Yukon Territory, Canada ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 951 _journal_page_last 958 _journal_paper_doi 10.2113/gscanmin.44.4.951 _journal_volume 44 _journal_year 2006 _chemical_compound_source R060158 _chemical_formula_sum 'Al3 Ba0.882 H7 O14 P2' _chemical_name_mineral Gorceixite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 7.0538 _cell_length_b 7.0538 _cell_length_c 17.2746 _cell_volume 744.363 _exptl_crystal_density_diffrn 3.313 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'Ba.882 Al3 P2 O14 H7' _cod_database_code 9010576 _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 R060158.rod _rod_data_source.block 3500000 _rod_database.code 1000038 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 9010576 COD http://www.crystallography.net/cod/9010576.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 148.9151 0.0000000E+00 149.3972 0.7338180 149.8793 0.9376600 150.3615 2.6733000E-02 150.8436 0.2904660 151.3257 0.3099370 151.8078 1.512672 152.2899 2.668762 152.7720 3.841202 153.2542 4.783035 153.7363 5.245781 154.2184 5.480980 154.7005 5.877121 155.1826 6.666992 155.6647 7.823357 156.1469 9.107269 156.6290 10.49675 157.1111 12.05651 157.5932 13.79256 158.0753 15.70819 158.5574 17.81364 159.0396 20.15428 159.5217 22.77508 160.0038 25.17796 160.4859 27.17808 160.9680 29.15897 161.4501 31.18127 161.9323 33.29885 162.4144 35.62856 162.8965 38.30355 163.3786 41.48015 163.8607 44.50165 164.3428 47.26080 164.8250 49.94122 165.3071 52.63196 165.7892 55.34203 166.2713 58.07158 166.7534 60.87634 167.2355 63.78604 167.7177 66.50035 168.1998 68.81144 168.6819 70.98486 169.1640 73.35193 169.6461 75.98916 170.1282 78.78218 170.6104 81.66251 171.0925 84.61348 171.5746 87.43958 172.0567 90.00433 172.5388 92.37131 173.0209 94.76539 173.5031 97.37755 173.9852 99.78066 174.4673 101.7669 174.9494 103.3348 175.4315 104.4871 175.9136 104.9485 176.3958 104.6989 176.8779 104.9796 177.3600 106.4323 177.8421 107.8958 178.3242 108.9490 178.8063 109.5627 179.2885 109.5429 179.7706 108.4520 180.2527 106.0905 180.7348 103.9290 181.2169 102.5669 181.6990 100.7437 182.1812 97.66509 182.6633 93.32250 183.1454 88.37374 183.6275 83.83648 184.1096 80.05510 184.5917 76.03627 185.0738 71.57407 185.5560 67.04906 186.0381 62.74104 186.5202 58.71982 187.0023 54.86861 187.4844 51.01019 187.9665 46.97609 188.4487 43.21565 188.9308 39.89325 189.4129 36.77514 189.8950 33.58589 190.3771 30.25427 190.8592 26.99373 191.3414 24.25491 191.8235 22.25567 192.3056 20.38869 192.7877 18.70699 193.2698 17.10288 193.7519 15.37462 194.2341 13.41523 194.7162 11.42924 195.1983 9.852081 195.6804 8.662430 196.1625 7.714577 196.6446 7.165962 197.1268 6.827469 197.6089 6.222015 198.0910 5.088287 198.5731 3.781960 199.0552 2.867188 199.5373 2.367805 200.0195 1.988319 200.5016 1.576981 200.9837 1.148544 201.4658 0.7829130 201.9479 0.5024490 202.4300 0.3034900 202.9122 0.2184600 203.3943 0.2659840 203.8764 0.2362370 204.3585 0.1287000 204.8406 0.8267820 205.3227 1.351387 205.8048 1.528786 206.2870 1.508530 206.7691 1.319092 207.2512 0.9838180 207.7333 0.6482390 208.2154 0.4709780 208.6975 0.4728010 209.1797 0.4985890 209.6618 0.5132680 210.1439 0.5723950 210.6260 0.7275090 211.1081 0.9817200 211.5902 1.276459 212.0724 1.569687 212.5545 1.920990 213.0366 2.072571 213.5187 1.936760 214.0008 1.668579 214.4829 1.326210 214.9651 0.9354780 215.4472 0.5221560 215.9293 0.1669010 216.4114 9.4481997E-02 216.8935 0.4291610 217.3756 1.841484 217.8578 3.321182 218.3399 4.215630 218.8220 4.422310 219.3041 4.411255 219.7862 4.898262 220.2683 6.146286 220.7505 7.441483 221.2326 8.839493 221.7147 10.24914 222.1968 11.59534 222.6789 12.86285 223.1610 14.09048 223.6432 15.31631 224.1253 16.39901 224.6074 17.83500 225.0895 19.72144 225.5716 21.90005 226.0537 24.26147 226.5358 26.77880 227.0180 29.39467 227.5001 32.02608 227.9822 34.62483 228.4643 37.39671 228.9464 40.29816 229.4285 43.40279 229.9107 46.82822 230.3928 50.60558 230.8749 54.49216 231.3570 58.11662 231.8391 61.43752 232.3212 64.92265 232.8034 68.69282 233.2855 72.63736 233.7676 76.61635 234.2497 80.60299 234.7318 84.65881 235.2139 88.94440 235.6961 93.42052 236.1782 97.75148 236.6603 101.6386 237.1424 105.3890 237.6245 109.5339 238.1066 114.2410 238.5888 119.0999 239.0709 123.8088 239.5530 128.3932 240.0351 132.9898 240.5172 137.5457 240.9993 142.1607 241.4815 147.0006 241.9636 152.0525 242.4457 157.4868 242.9278 163.8333 243.4099 170.6609 243.8920 177.0270 244.3742 182.0618 244.8563 186.4194 245.3384 191.7752 245.8205 198.6842 246.3026 205.3161 246.7847 210.5338 247.2668 214.8291 247.7490 218.9605 248.2311 223.4696 248.7132 227.9295 249.1953 231.4308 249.6774 234.0267 250.1595 235.4017 250.6417 235.5270 251.1238 234.5312 251.6059 232.5587 252.0880 229.7656 252.5701 225.9214 253.0522 220.2811 253.5344 212.3164 254.0165 203.5135 254.4986 193.9926 254.9807 184.1693 255.4628 174.4242 255.9449 164.9734 256.4271 155.6735 256.9092 146.0428 257.3913 135.7194 257.8734 125.8397 258.3555 116.4207 258.8376 107.5603 259.3198 99.28142 259.8019 91.62495 260.2840 84.59595 260.7661 78.24941 261.2482 72.80338 261.7303 67.71279 262.2125 62.72123 262.6946 57.98040 263.1767 53.68479 263.6588 49.88555 264.1409 46.49892 264.6230 43.35741 265.1052 40.56954 265.5873 37.85891 266.0694 34.98172 266.5515 32.28813 267.0336 30.07497 267.5157 28.40176 267.9979 27.09017 268.4800 25.90092 268.9621 24.88664 269.4442 23.87836 269.9263 22.76642 270.4084 21.73000 270.8906 20.87852 271.3727 20.25597 271.8548 19.87263 272.3369 19.76126 272.8190 20.02715 273.3011 20.23789 273.7833 20.37079 274.2654 20.46182 274.7475 20.39668 275.2296 20.26294 275.7117 20.42248 276.1938 21.30460 276.6760 23.08731 277.1581 24.50842 277.6402 25.65366 278.1223 26.46260 278.6044 26.76612 279.0865 26.67757 279.5686 26.55369 280.0508 26.72519 280.5329 27.21057 281.0150 27.07365 281.4971 26.30439 281.9792 25.06947 282.4613 23.21812 282.9435 20.93422 283.4256 18.57486 283.9077 16.35287 284.3898 14.26043 284.8719 12.37317 285.3540 10.65017 285.8362 9.127041 286.3183 7.915394 286.8004 6.901508 287.2825 5.867554 287.7646 4.687180 288.2467 3.450035 288.7289 2.462326 289.2110 1.800644 289.6931 1.270985 290.1752 0.9548610 290.6573 0.7307970 291.1394 0.4058760 291.6216 0.1013790 292.1037 0.6703340 292.5858 1.068851 293.0679 1.356804 293.5500 1.310734 294.0321 1.142769 294.5143 1.028660 294.9964 0.9653780 295.4785 1.105583 295.9606 0.9823650 296.4427 0.9643860 296.9248 0.9505200 297.4070 0.7894740 297.8891 0.8985210 298.3712 0.3193550 298.8533 0.1152340 299.3354 0.3161770 299.8175 0.5452230 300.2997 1.114323 300.7818 2.108704 301.2639 2.774414 301.7460 2.840141 302.2281 2.793224 302.7102 2.896626 303.1924 3.184151 303.6745 3.666477 304.1566 4.400394 304.6387 5.367458 305.1208 6.184822 305.6029 6.747322 306.0851 7.281593 306.5672 8.018635 307.0493 8.848160 307.5314 9.349888 308.0135 9.181511 308.4956 8.588657 308.9778 8.665379 309.4599 9.902412 309.9420 11.06708 310.4241 11.65539 310.9062 11.90606 311.3883 12.28047 311.8705 12.97634 312.3526 13.85871 312.8347 14.64247 313.3168 15.38078 313.7989 15.93696 314.2810 16.08546 314.7632 16.10402 315.2453 16.38988 315.7274 17.05765 316.2095 17.88691 316.6916 18.60072 317.1737 19.18884 317.6559 19.69817 318.1380 20.05274 318.6201 20.37700 319.1022 20.80197 319.5843 21.34111 320.0664 21.88886 320.5485 22.34673 321.0306 22.70324 321.5128 23.07355 321.9949 23.29200 322.4770 23.66134 322.9591 24.53496 323.4412 25.80162 323.9233 26.90331 324.4055 27.39479 324.8876 27.41042 325.3697 27.89793 325.8518 28.93748 326.3339 30.27191 326.8160 31.98372 327.2982 33.91786 327.7803 35.73307 328.2624 37.24590 328.7445 38.61409 329.2266 40.29460 329.7087 42.51263 330.1909 44.59129 330.6730 46.29760 331.1551 47.82786 331.6372 49.40146 332.1193 51.08030 332.6014 52.87904 333.0836 54.83589 333.5657 56.98148 334.0478 59.22616 334.5299 61.62688 335.0120 64.07545 335.4941 66.58459 335.9763 69.10277 336.4584 71.41766 336.9405 73.26093 337.4226 74.57985 337.9047 76.19734 338.3868 78.19110 338.8690 80.37683 339.3511 82.74155 339.8332 85.25819 340.3153 87.83879 340.7974 90.42578 341.2795 92.95377 341.7617 95.06161 342.2438 96.29903 342.7259 97.72826 343.2080 99.87914 343.6901 102.3047 344.1722 104.2732 344.6544 105.4686 345.1365 106.2629 345.6186 107.4317 346.1007 109.6094 346.5828 111.1572 347.0649 111.6906 347.5471 111.8149 348.0292 112.1307 348.5113 112.6993 348.9934 113.0526 349.4755 112.6183 349.9576 111.2058 350.4398 109.8022 350.9219 108.4553 351.4040 107.0157 351.8861 105.4875 352.3682 103.8631 352.8503 102.0601 353.3325 99.97626 353.8146 97.62798 354.2967 95.35798 354.7788 93.32370 355.2609 91.26555 355.7430 89.05849 356.2252 86.77755 356.7073 84.50297 357.1894 82.28748 357.6715 80.11803 358.1536 77.92944 358.6357 75.89714 359.1179 73.54467 359.5999 70.55848 360.0821 67.43802 360.5642 64.61420 361.0463 62.15474 361.5284 59.85210 362.0105 57.43115 362.4926 54.87533 362.9748 52.26422 363.4569 49.55381 363.9390 46.84352 364.4211 44.06883 364.9032 41.30716 365.3853 38.81011 365.8675 36.80336 366.3496 35.22240 366.8317 33.44026 367.3138 31.18698 367.7959 29.07515 368.2780 27.15298 368.7602 25.47503 369.2423 24.14189 369.7244 23.21267 370.2065 22.52258 370.6886 21.72327 371.1707 20.69408 371.6529 19.87339 372.1350 19.64224 372.6171 19.39582 373.0992 18.64948 373.5813 17.38157 374.0634 16.01171 374.5456 14.99535 375.0277 14.35390 375.5098 13.62189 375.9919 12.54154 376.4740 11.65687 376.9561 11.38027 377.4383 11.48206 377.9204 11.43673 378.4025 10.90638 378.8846 10.04205 379.3667 9.242046 379.8488 8.498840 380.3310 7.843155 380.8131 7.335678 381.2952 6.897385 381.7773 6.471268 382.2594 6.056320 382.7415 5.587467 383.2237 4.891891 383.7058 3.970818 384.1879 3.353584 384.6700 3.309555 385.1521 3.483429 385.6342 3.607750 386.1164 3.671124 386.5985 3.579823 387.0806 3.123600 387.5627 2.491692 388.0448 2.188755 388.5269 2.348396 389.0091 2.524944 389.4912 2.325924 389.9733 1.897392 390.4554 1.554985 390.9375 1.441959 391.4196 1.364555 391.9018 1.102859 392.3839 0.6826860 392.8660 0.3604160 393.3481 0.2759060 393.8302 0.3305970 394.3123 0.3184810 394.7945 0.2112580 395.2766 0.1339260 395.7587 0.2083170 396.2408 0.3267970 396.7229 0.2337800 397.2050 0.1578250 397.6872 0.4825400 398.1693 0.2303730 398.6514 0.6726190 399.1335 1.114685 399.6156 0.7116200 400.0977 0.1065900 400.5798 0.2967950 401.0620 0.4943700 401.5441 0.6070940 402.0262 0.7040670 402.5083 0.7803570 402.9904 0.8031620 403.4725 0.7099610 403.9547 0.6490940 404.4368 0.7234540 404.9189 0.8171650 405.4010 0.7307850 405.8831 0.4134410 406.3652 7.5714000E-02 406.8474 5.6168001E-02 407.3295 0.5704690 407.8116 0.7646410 408.2937 0.3092920 408.7758 0.1366000 409.2579 0.1294560 409.7401 0.2382430 410.2222 0.5586050 410.7043 0.5137250 411.1864 0.1640050 411.6685 5.0636001E-02 412.1506 0.5354800 412.6328 0.8125000 413.1149 0.6032370 413.5970 0.2017360 414.0791 7.1514003E-02 414.5612 0.1065100 415.0433 1.3653000E-02 415.5255 6.7936003E-02 416.0076 0.1809880 416.4897 0.1339380 416.9718 0.3314550 417.4539 0.7499500 417.9360 0.8017310 418.4182 0.5844840 418.9003 0.4770660 419.3824 0.8158870 419.8645 1.477028 420.3466 1.875687 420.8287 1.838078 421.3109 1.897732 421.7930 2.349014 422.2751 2.971272 422.7572 3.536282 423.2393 3.985863 423.7214 4.347359 424.2036 4.637226 424.6857 4.856205 425.1678 5.016273 425.6499 5.012363 426.1320 5.092728 426.6141 5.516785 427.0963 6.245461 427.5784 6.991379 428.0605 7.699322 428.5426 8.327129 429.0247 8.707973 429.5068 8.810894 429.9890 9.100391 430.4711 9.981552 430.9532 11.25064 431.4353 12.19010 431.9174 12.51567 432.3995 12.93233 432.8817 14.06334 433.3638 15.51113 433.8459 16.29580 434.3280 16.03258 434.8101 15.53356 435.2922 15.95983 435.7744 17.58410 436.2565 19.10213 436.7386 20.55655 437.2207 21.82425 437.7028 22.69688 438.1849 23.26412 438.6671 23.85525 439.1492 24.68393 439.6313 25.72819 440.1134 26.84324 440.5955 28.19582 441.0776 29.41572 441.5598 30.36132 442.0418 31.20378 442.5240 32.10461 443.0061 33.10530 443.4882 34.16245 443.9703 35.23148 444.4524 36.34778 444.9345 37.32308 445.4167 37.97904 445.8988 38.66695 446.3809 39.55783 446.8630 40.56372 447.3451 41.53201 447.8272 42.38365 448.3094 43.10222 448.7915 43.60182 449.2736 43.76896 449.7557 44.08402 450.2378 44.81143 450.7199 45.61520 451.2021 46.26312 451.6842 46.72133 452.1663 47.09474 452.6484 47.47329 453.1305 47.88215 453.6126 48.28877 454.0948 48.68700 454.5769 48.98429 455.0590 49.08630 455.5411 49.02678 456.0232 48.87594 456.5053 48.56461 456.9875 48.30292 457.4696 48.38889 457.9517 48.72236 458.4338 48.80549 458.9159 48.40164 459.3980 47.83572 459.8802 47.63302 460.3623 47.83837 460.8444 47.91148 461.3265 47.72105 461.8086 47.37710 462.2907 46.86736 462.7729 46.24220 463.2550 45.78017 463.7371 45.70200 464.2192 45.92685 464.7013 45.95655 465.1834 45.35704 465.6656 45.28903 466.1477 45.43078 466.6298 45.54517 467.1119 45.60753 467.5940 45.44302 468.0761 45.52095 468.5583 45.49557 469.0404 45.48718 469.5225 44.94817 470.0046 44.45414 470.4867 43.76151 470.9688 42.81475 471.4510 41.72748 471.9331 40.60070 472.4152 39.44691 472.8973 38.40499 473.3794 37.84222 473.8615 37.91806 474.3437 37.79115 474.8258 37.07565 475.3079 36.32260 475.7900 35.87209 476.2721 35.70551 476.7542 35.60798 477.2364 35.39497 477.7185 35.18388 478.2006 35.29476 478.6827 35.78494 479.1648 36.24247 479.6469 36.41324 480.1291 36.43877 480.6112 36.58277 481.0933 36.89249 481.5754 37.21879 482.0575 37.52241 482.5396 37.78344 483.0217 37.95468 483.5038 38.02459 483.9860 38.05848 484.4681 38.15519 484.9502 38.31309 485.4323 38.18733 485.9144 37.66077 486.3965 36.99617 486.8787 36.26982 487.3608 35.48603 487.8429 34.64720 488.3250 33.75152 488.8071 32.79265 489.2892 31.77249 489.7714 30.70609 490.2535 29.51025 490.7356 28.16615 491.2177 26.73652 491.6998 25.22854 492.1819 23.66610 492.6641 22.07676 493.1462 20.46375 493.6283 18.88108 494.1104 17.52315 494.5925 16.51371 495.0746 15.40186 495.5568 13.94280 496.0389 12.45030 496.5210 11.10176 497.0031 9.927235 497.4852 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