#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:56:52 +0300 (Thu, 24 May 2018) $ #$Revision: 834 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000323.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_1000323 loop_ _publ_author_name 'Yang, H.' 'Evans, S. H.' 'Downs, R. T.' 'Jenkins, R. A.' _publ_section_title ; The crystal structure of vladimirite, with a revised chemical formula, Ca4(AsO4)2(AsO3OH)*4H2O Note: Sample R080001 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1055 _journal_page_last 1064 _journal_paper_doi 10.3749/canmin.49.4.1055 _journal_volume 49 _journal_year 2011 _chemical_compound_source 'Corbriza mine, Copiapo, Chile 2' _chemical_formula_sum 'As3 Ca4 H9 O16' _chemical_name_mineral Vladimirite _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 96.902 _cell_angle_gamma 90 _cell_length_a 5.8220 _cell_length_b 10.1750 _cell_length_c 22.8816 _cell_volume 1345.657 _exptl_crystal_density_diffrn 3.209 _cod_original_formula_sum 'Ca4 As3 O16 H9' _cod_database_code 9014928 _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 R100075.rod _rod_data_source.block 3500000 _rod_database.code 1000323 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 9014928 COD http://www.crystallography.net/cod/9014928.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 165.2203 0.0000000E+00 165.7024 5.7983000E-02 166.1845 0.4529720 166.6666 1.169083 167.1487 2.003601 167.6309 3.049408 168.1130 4.046234 168.5951 4.809540 169.0772 5.071014 169.5593 5.055405 170.0414 4.089996 170.5236 2.241791 171.0057 0.5507660 171.4878 0.1490940 171.9699 7.5026996E-02 172.4520 0.1345060 172.9341 0.3921660 173.4163 0.8116910 173.8984 3.8695998E-02 174.3805 2.544983 174.8626 5.721970 175.3447 8.695862 175.8268 11.42453 176.3090 13.70522 176.7911 14.82098 177.2732 15.47835 177.7553 16.90163 178.2374 19.87695 178.7195 23.21046 179.2017 25.26363 179.6838 26.16432 180.1659 26.90067 180.6480 28.34229 181.1301 30.20856 181.6122 31.87021 182.0944 33.05978 182.5765 34.00720 183.0586 35.19432 183.5407 36.59480 184.0228 37.90807 184.5049 38.63214 184.9871 38.97495 185.4692 39.64929 185.9513 40.90807 186.4334 42.62282 186.9155 44.53558 187.3976 46.63049 187.8798 48.99120 188.3619 51.78162 188.8440 54.97409 189.3261 58.25333 189.8082 62.08972 190.2903 65.94943 190.7725 67.89392 191.2546 67.84711 191.7367 66.44138 192.2188 64.07141 192.7009 60.76382 193.1830 57.40289 193.6652 54.49377 194.1473 51.87866 194.6294 48.31171 195.1115 43.49034 195.5936 38.72095 196.0757 35.85309 196.5579 34.92938 197.0400 34.45058 197.5221 33.72136 198.0042 32.79663 198.4863 32.70810 198.9684 33.57370 199.4506 35.02635 199.9327 36.65009 200.4148 38.49374 200.8969 40.14287 201.3790 41.50417 201.8611 42.57574 202.3433 43.00360 202.8254 42.45779 203.3075 41.78450 203.7896 42.62976 204.2717 45.30025 204.7538 48.00998 205.2360 49.91330 205.7181 50.78625 206.2002 51.64389 206.6823 52.54385 207.1644 53.40132 207.6465 54.20093 208.1287 55.11461 208.6108 55.36432 209.0929 54.52618 209.5750 52.45035 210.0571 50.11464 210.5392 47.56903 211.0214 44.72734 211.5035 41.29321 211.9856 37.10139 212.4677 32.88657 212.9498 28.87357 213.4319 24.99846 213.9140 21.80045 214.3962 19.50212 214.8783 17.72882 215.3604 15.59888 215.8425 12.85428 216.3246 10.27786 216.8067 8.184708 217.2889 6.633316 217.7710 5.406631 218.2531 4.506485 218.7352 3.920059 219.2173 3.632736 219.6994 3.731186 220.1816 3.956528 220.6637 4.186371 221.1458 4.429337 221.6279 4.833267 222.1100 5.996185 222.5921 7.844681 223.0743 8.661377 223.5564 8.735855 224.0385 8.641037 224.5206 8.605301 225.0027 8.603226 225.4848 8.602158 225.9670 8.577957 226.4491 8.551926 226.9312 8.585983 227.4133 8.676086 227.8954 8.899933 228.3775 9.151077 228.8597 9.008911 229.3418 9.748489 229.8239 11.70610 230.3060 14.46706 230.7881 16.83411 231.2702 18.54642 231.7524 20.39105 232.2345 22.71213 232.7166 25.93661 233.1987 28.76028 233.6808 31.36848 234.1629 33.51746 234.6451 34.49088 235.1272 33.71490 235.6093 32.61803 236.0914 31.92180 236.5735 32.25569 237.0556 31.53543 237.5378 29.39255 238.0199 26.31804 238.5020 23.54156 238.9841 21.16237 239.4662 18.89682 239.9483 16.54889 240.4305 13.82104 240.9126 11.77588 241.3947 10.61464 241.8768 10.06532 242.3589 9.481796 242.8410 8.852859 243.3232 8.195251 243.8053 7.440674 244.2874 6.260040 244.7695 5.806458 245.2516 6.354218 245.7337 7.515442 246.2159 8.409515 246.6980 8.821182 247.1801 9.312790 247.6622 10.17564 248.1443 11.69650 248.6264 12.77252 249.1086 13.22548 249.5907 13.33395 250.0728 13.69691 250.5549 14.53050 251.0370 15.25426 251.5191 15.63844 252.0013 15.59756 252.4834 15.47597 252.9655 15.27666 253.4476 14.94585 253.9297 14.58041 254.4118 14.00787 254.8940 13.38901 255.3761 12.66299 255.8582 11.63594 256.3403 11.30987 256.8224 11.86331 257.3046 12.98007 257.7867 14.12468 258.2688 15.25656 258.7509 16.53851 259.2330 18.07668 259.7151 19.97064 260.1973 21.68240 260.6794 23.36595 261.1615 24.69020 261.6436 24.86984 262.1257 23.16191 262.6078 22.26270 263.0900 23.27011 263.5721 26.46794 264.0542 28.60733 264.5363 29.49352 265.0184 29.56421 265.5005 29.40460 265.9827 29.08293 266.4648 28.28186 266.9469 26.66063 267.4290 24.18880 267.9111 22.81557 268.3932 23.04721 268.8754 23.60349 269.3575 22.82356 269.8396 20.17969 270.3217 18.16324 270.8038 17.65080 271.2859 18.52701 271.7681 18.47041 272.2502 17.24312 272.7323 15.58334 273.2144 14.22076 273.6965 13.17520 274.1786 12.32919 274.6608 11.84534 275.1429 11.58253 275.6250 10.27951 276.1071 7.576416 276.5892 4.871323 277.0714 3.889572 277.5535 4.936356 278.0356 4.746002 278.5177 2.240646 278.9998 1.839096 279.4819 4.344025 279.9641 5.062180 280.4462 5.184937 280.9283 5.655060 281.4104 6.489014 281.8925 7.041977 282.3746 7.184814 282.8568 7.007568 283.3389 6.713394 283.8210 6.287491 284.3031 5.870087 284.7852 5.751144 285.2673 5.888718 285.7495 5.397842 286.2316 4.119400 286.7137 2.244705 287.1958 5.9264999E-02 287.6779 2.442459 288.1600 5.009735 288.6422 7.692856 289.1243 10.41962 289.6064 12.32626 290.0885 13.14087 290.5706 13.70306 291.0527 15.42773 291.5349 18.25732 292.0170 21.33978 292.4991 24.24374 292.9812 27.03250 293.4633 29.76784 293.9454 32.44572 294.4276 35.20059 294.9097 38.13690 295.3918 41.26669 295.8739 44.59930 296.3560 48.50729 296.8381 52.57376 297.3203 55.55817 297.8024 57.34085 298.2845 58.80383 298.7666 60.61230 299.2487 62.79065 299.7308 65.49445 300.2130 69.80148 300.6951 74.29330 301.1772 76.13443 301.6593 75.32629 302.1414 74.49442 302.6235 76.50812 303.1057 80.18066 303.5878 83.01910 304.0699 83.86539 304.5520 83.74942 305.0341 84.08600 305.5162 84.74454 305.9984 84.59772 306.4805 82.29514 306.9626 78.81439 307.4447 75.62213 307.9268 73.54984 308.4089 71.24353 308.8911 67.30188 309.3732 62.00937 309.8553 56.54660 310.3374 51.36206 310.8195 46.44882 311.3016 41.88522 311.7838 37.76425 312.2659 33.84134 312.7480 29.87256 313.2301 26.02249 313.7122 22.61411 314.1943 20.08536 314.6765 17.84601 315.1586 15.40259 315.6407 12.55191 316.1228 9.999054 316.6049 8.311005 317.0870 7.124084 317.5692 5.858704 318.0513 4.263947 318.5334 2.558411 319.0155 0.6955570 319.4976 1.434906 319.9797 3.052582 320.4619 3.740051 320.9440 3.847076 321.4261 3.762695 321.9082 3.620026 322.3903 3.268677 322.8724 2.550446 323.3546 1.454926 323.8367 0.5106810 324.3188 0.1408390 324.8009 0.6384280 325.2830 1.078949 325.7651 0.9078370 326.2473 1.327515 326.7294 2.730957 327.2115 5.005829 327.6936 7.240143 328.1757 8.456482 328.6578 10.27951 329.1400 13.57330 329.6221 20.96622 330.1042 26.18063 330.5863 27.82120 331.0684 27.22345 331.5505 28.31436 332.0327 32.38159 332.5148 36.61713 332.9969 39.82794 333.4790 41.17642 333.9611 43.67029 334.4432 47.91351 334.9254 52.93387 335.4075 56.93811 335.8896 59.13931 336.3717 61.85361 336.8538 65.93158 337.3359 71.72635 337.8180 76.41647 338.3001 79.98895 338.7823 82.55695 339.2644 84.11960 339.7465 84.63727 340.2286 84.51291 340.7107 83.76791 341.1928 82.45810 341.6750 80.88297 342.1571 78.96783 342.6392 76.99460 343.1213 75.21402 343.6034 73.67599 344.0855 72.05273 344.5677 70.20636 345.0498 68.39966 345.5319 67.12167 346.0140 66.27277 346.4961 66.08411 346.9782 66.90863 347.4604 68.60266 347.9425 70.47134 348.4246 72.53152 348.9067 74.59018 349.3888 75.94717 349.8709 76.85895 350.3531 78.73126 350.8352 83.38626 351.3173 89.22742 351.7994 92.81708 352.2815 93.85162 352.7636 94.74365 353.2458 98.06772 353.7279 102.9827 354.2100 107.6747 354.6921 111.3926 355.1742 114.5765 355.6563 117.7006 356.1385 120.7381 356.6206 123.5909 357.1027 126.6328 357.5848 129.2794 358.0669 130.8541 358.5490 130.9026 359.0312 130.2375 359.5133 129.4648 359.9954 128.4116 360.4775 126.5519 360.9596 122.8309 361.4417 118.7407 361.9239 115.3515 362.4060 113.1297 362.8881 110.7267 363.3702 107.3976 363.8523 103.6152 364.3344 100.1047 364.8166 97.04361 365.2987 94.29324 365.7808 91.86871 366.2629 89.74884 366.7450 87.90765 367.2271 86.57156 367.7093 85.40686 368.1914 84.12091 368.6735 81.77084 369.1556 80.32581 369.6377 80.71057 370.1198 82.62033 370.6020 83.33093 371.0841 81.91919 371.5662 80.16385 372.0483 79.06207 372.5304 79.23544 373.0125 78.84491 373.4947 77.58246 373.9768 75.83493 374.4589 74.39932 374.9410 73.06372 375.4231 72.48401 375.9052 73.10507 376.3874 75.13583 376.8695 76.63925 377.3516 77.30124 377.8337 77.90579 378.3158 79.78555 378.7979 83.21637 379.2801 86.03210 379.7622 87.37073 380.2443 87.67651 380.7264 89.10983 381.2085 91.78519 381.6906 94.74896 382.1728 97.28098 382.6549 99.42297 383.1370 101.2999 383.6191 102.9011 384.1012 104.3354 384.5833 105.9837 385.0655 107.7634 385.5476 109.0734 386.0297 109.2132 386.5118 108.7547 386.9939 108.8926 387.4760 109.8279 387.9582 110.6118 388.4403 110.6633 388.9224 109.8921 389.4045 108.1402 389.8866 104.7318 390.3687 100.7293 390.8509 97.15302 391.3330 93.96005 391.8151 90.38632 392.2972 85.54556 392.7793 80.34155 393.2614 75.65771 393.7436 72.22821 394.2257 68.72113 394.7078 64.22809 395.1899 59.22864 395.6720 54.98007 396.1541 52.09125 396.6363 49.88034 397.1184 48.18860 397.6005 47.29852 398.0826 45.98328 398.5647 43.64795 399.0468 40.93207 399.5290 38.61075 400.0111 37.07822 400.4932 35.57721 400.9753 33.96747 401.4574 32.24136 401.9395 30.61856 402.4217 29.13083 402.9038 27.68982 403.3859 26.22574 403.8680 24.67825 404.3501 23.24716 404.8322 22.01215 405.3144 20.87393 405.7965 19.55673 406.2786 17.93777 406.7607 16.51434 407.2428 15.49121 407.7249 14.86774 408.2071 14.52536 408.6892 14.41251 409.1713 14.71069 409.6534 15.84152 410.1355 17.75879 410.6176 19.56454 411.0998 20.90756 411.5819 22.03848 412.0640 23.58527 412.5461 25.52606 413.0282 27.59677 413.5103 29.53268 413.9925 31.43591 414.4746 33.46182 414.9567 35.53787 415.4388 38.05133 415.9209 41.52670 416.4030 45.77063 416.8852 50.40097 417.3673 55.68204 417.8494 60.90445 418.3315 65.33279 418.8136 68.92371 419.2957 72.79718 419.7779 77.72354 420.2600 83.10431 420.7421 88.28436 421.2242 93.79517 421.7063 98.41586 422.1884 101.3843 422.6706 103.0910 423.1527 105.0966 423.6348 108.8372 424.1169 112.0387 424.5990 113.5808 425.0811 112.7343 425.5633 111.7646 426.0454 111.1476 426.5275 110.3182 427.0096 108.4007 427.4917 104.4044 427.9738 100.9061 428.4560 98.80618 428.9381 97.97327 429.4202 95.85083 429.9023 91.83551 430.3844 87.72733 430.8665 84.96274 431.3487 83.67984 431.8308 82.61398 432.3129 81.70917 432.7950 80.79163 433.2771 79.55801 433.7592 78.04861 434.2414 76.34473 434.7235 74.46838 435.2056 72.40869 435.6877 70.33411 436.1698 68.25354 436.6519 65.96643 437.1341 63.04370 437.6162 59.76538 438.0983 56.84967 438.5804 54.77130 439.0625 52.77826 439.5446 49.95322 440.0268 46.44458 440.5089 42.78201 440.9910 38.52200 441.4731 34.70264 441.9552 32.48486 442.4373 32.34003 442.9195 32.09280 443.4016 30.27493 443.8837 27.84607 444.3658 25.95642 444.8479 24.93942 445.3300 24.56818 445.8122 25.01266 446.2943 26.17380 446.7764 27.22363 447.2585 27.80460 447.7406 28.41177 448.2227 29.35434 448.7049 31.20059 449.1870 32.25800 449.6691 31.89062 450.1512 31.04843 450.6333 31.34961 451.1154 33.48602 451.5976 35.28674 452.0797 36.17096 452.5618 36.18857 453.0439 35.96518 453.5260 35.55746 454.0081 34.74896 454.4903 33.31375 454.9724 31.28424 455.4545 28.96317 455.9366 26.30286 456.4187 23.57941 456.9008 21.47214 457.3830 19.86795 457.8651 18.14783 458.3472 15.49683 458.8293 12.66788 459.3114 11.10583 459.7935 10.82788 460.2757 10.87396 460.7578 10.65390 461.2399 10.24835 461.7220 9.733978 462.2041 8.956909 462.6862 8.353821 463.1684 8.317322 463.6505 8.662720 464.1326 8.976349 464.6147 9.060516 465.0968 9.113983 465.5789 9.295197 466.0611 9.649887 466.5432 9.797272 467.0253 9.417023 467.5074 8.916702 467.9895 8.650406 468.4716 9.117828 468.9538 9.199982 469.4359 8.774811 469.9180 7.930435 470.4001 6.846329 470.8822 5.219116 471.3643 3.915665 471.8465 3.412628 472.3286 3.826324 472.8107 3.866241 473.2928 3.471680 473.7749 2.878387 474.2570 2.419510 474.7392 2.093582 475.2213 1.400238 475.7034 3.6148001E-02 476.1855 1.519791 476.6676 2.179443 477.1497 2.023895 477.6319 1.775620 478.1140 1.801361 478.5961 2.044678 479.0782 2.486206 479.5603 3.145706 480.0424 3.735886 480.5246 4.072250 481.0067 4.180984 481.4888 4.087143 481.9709 3.499146 482.4530 3.061935 482.9352 3.390060 483.4173 4.189926 483.8994 4.532822 484.3815 3.537552 484.8636 2.478806 485.3457 2.011566 485.8279 2.359100 486.3100 2.624786 486.7921 2.507095 487.2742 2.399887 487.7563 2.702682 488.2384 3.981094 488.7206 4.687180 489.2027 4.536621 489.6848 3.710480 490.1669 2.697418 490.6490 1.285263 491.1311 0.3458710 491.6133 0.5885620 492.0954 1.984207 492.5775 2.495361 493.0596 1.973389 493.5417 1.170975 494.0238 1.007111 494.5060 1.315018 494.9881 1.275375 495.4702 0.5326080 495.9523 0.4112400 496.4344 0.7731630 496.9165 0.6901700 497.3987 0.6775050 497.8808 1.039078 498.3629 1.595200 498.8450 2.291458 499.3271 3.143295 499.8092 3.694946 500.2914 3.243774 500.7735 2.599304 501.2556 2.524353 501.7377 3.972885 502.2198 5.084427 502.7019 5.317032 503.1841 4.913116 503.6662 4.540527 504.1483 4.000137 504.6304 3.762711 505.1125 4.064651 505.5946 4.966705 506.0768 5.621262 506.5589 5.936005 507.0410 6.140854 507.5231 6.461243 508.0052 6.950455 508.4873 7.228210 508.9695 7.265152 509.4516 7.055008 509.9337 6.337646 510.4158 5.161713 510.8979 4.473297 511.3800 5.072968 511.8622 6.314133 512.3443 6.576401 512.8264 5.912659 513.3085 5.356186 513.7906 5.887024 514.2728 6.917786 514.7549 7.751450 515.2370 8.335052 515.7191 8.464432 516.2012 7.570648 516.6833 6.243210 517.1655 5.366104 517.6476 5.553802 518.1297 5.910172 518.6118 6.155457 519.0939 6.293243 519.5760 6.467926 520.0582 6.570602 520.5403 6.828781 521.0224 7.430038 521.5045 8.724152 521.9866 9.295364 522.4688 8.804901 522.9509 7.953705 523.4330 7.540421 523.9151 7.576447 524.3972 8.047684 524.8793 9.140427 525.3615 10.50473 525.8436 11.21274 526.3257 11.26709 526.8078 11.07045 527.2899 10.58965 527.7720 10.07755 528.2542 10.19472 528.7363 10.98351 529.2184 11.90067 529.7005 12.60794 530.1826 13.12933 530.6647 13.47884 531.1469 13.60258 531.6290 13.63646 532.1111 13.43248 532.5932 13.21547 533.0753 13.42656 533.5574 14.38460 534.0396 15.53479 534.5217 16.95517 535.0038 18.71121 535.4859 19.75169 535.9680 19.38255 536.4501 18.90662 536.9323 19.12817 537.4144 20.47920 537.8965 21.21034 538.3786 21.09210 538.8607 20.67186 539.3428 20.79172 539.8250 21.52840 540.3071 22.28241 540.7892 22.82812 541.2713 23.21486 541.7534 23.66748 542.2355 24.25648 542.7177 24.82614 543.1998 25.15074 543.6819 25.33774 544.1640 25.65866 544.6461 26.16809 545.1282 26.64587 545.6104 26.69014 546.0925 26.61069 546.5746 26.88333 547.0567 28.05597 547.5388 29.16869 548.0209 29.81314 548.5031 30.18756 548.9852 30.66519 549.4673 31.66795 549.9494 32.16226 550.4315 31.88712 550.9136 30.90997 551.3958 29.91341 551.8779 28.74037 552.3600 27.67694 552.8421 26.92787 553.3242 26.54375 553.8063 26.58932 554.2885 27.19829 554.7706 27.69937 555.2527 26.98341 555.7348 25.27649 556.2169 23.89268 556.6990 23.32013 557.1812 23.15195 557.6633 23.01292 558.1454 22.81790 558.6275 22.29298 559.1096 21.27342 559.5917 19.91638 560.0739 18.00069 560.5560 15.48180 561.0381 13.75026 561.5202 14.31793 562.0023 15.33432 562.4844 15.40590 562.9666 13.34407 563.4487 11.84538 563.9308 11.27528 564.4129 11.23431 564.8950 11.12657 565.3771 10.84912 565.8593 10.74985 566.3414 11.02634 566.8235 11.52162 567.3056 11.47882 567.7877 10.83511 568.2698 10.06523 568.7520 9.430862 569.2341 8.921768 569.7162 8.351761 570.1983 7.697250 570.6804 7.206070 571.1625 7.297760 571.6447 7.686951 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