#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:00 +0300 (Thu, 26 Apr 2018) $ #$Revision: 540 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000090.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_1000090 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' _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 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 R080001.rod _rod_data_source.block 3500000 _rod_database.code 1000090 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 101.2597 0.0000000E+00 101.7418 8.106445 102.2239 18.05225 102.7061 25.55273 103.1882 17.78564 103.6703 4.901367 104.1524 1.711914 104.6345 0.1850590 105.1166 7.323730 105.5988 21.95410 106.0809 38.93213 106.5630 55.65723 107.0451 72.73926 107.5272 85.41309 108.0093 87.02148 108.4915 84.69727 108.9736 83.45215 109.4557 84.55225 109.9378 88.22559 110.4199 95.28418 110.9020 105.0376 111.3842 121.2744 111.8663 146.2666 112.3484 176.6602 112.8305 208.1084 113.3126 238.2358 113.7947 267.2285 114.2769 290.5244 114.7590 314.2275 115.2411 327.4346 115.7232 321.5303 116.2053 299.4785 116.6874 272.6191 117.1695 251.8745 117.6517 239.2012 118.1338 226.5933 118.6159 214.0762 119.0980 202.5562 119.5801 192.2700 120.0622 182.8262 120.5444 177.4795 121.0265 179.4536 121.5086 180.6460 121.9907 187.3330 122.4728 207.1294 122.9549 235.2852 123.4371 256.1387 123.9192 268.7754 124.4013 278.9863 124.8834 292.1191 125.3655 309.1426 125.8476 326.5859 126.3298 342.1543 126.8119 355.7227 127.2940 365.8945 127.7761 368.6445 128.2582 367.7637 128.7404 364.8940 129.2225 360.3423 129.7046 356.5425 130.1867 358.6211 130.6688 372.8809 131.1509 381.0962 131.6331 380.5308 132.1152 374.1587 132.5973 365.5752 133.0794 356.6606 133.5615 345.3765 134.0436 323.1880 134.5258 278.8242 135.0079 234.9116 135.4900 192.1309 135.9721 152.1440 136.4542 116.1602 136.9363 84.78271 137.4184 58.14209 137.9006 38.05566 138.3827 27.24414 138.8648 18.39062 139.3469 7.166992 139.8290 5.957031 140.3111 16.48730 140.7933 20.42944 141.2754 18.18213 141.7575 16.34863 142.2396 15.06445 142.7217 14.45166 143.2038 15.33032 143.6860 18.22314 144.1681 19.58521 144.6502 14.92554 145.1323 6.499756 145.6144 1.258301 146.0965 5.831543 146.5787 8.233887 147.0608 12.13452 147.5429 19.51440 148.0250 25.99414 148.5071 28.81836 148.9892 28.41455 149.4714 26.96826 149.9535 25.23120 150.4356 22.79224 150.9177 22.41479 151.3998 29.04004 151.8819 34.10059 152.3641 32.41968 152.8462 25.11523 153.3283 18.19458 153.8104 18.93384 154.2925 30.52783 154.7746 41.26831 155.2568 50.38623 155.7389 59.42725 156.2210 70.18579 156.7031 82.63818 157.1852 94.56299 157.6673 102.4324 158.1495 103.8757 158.6316 104.5005 159.1137 105.0242 159.5958 105.1892 160.0779 107.6604 160.5600 113.4363 161.0422 120.0806 161.5243 121.8967 162.0064 116.1177 162.4885 112.5759 162.9706 114.7427 163.4527 120.4783 163.9349 125.7129 164.4170 128.9287 164.8991 130.6699 165.3812 132.1016 165.8633 133.2749 166.3454 134.1299 166.8276 135.4209 167.3097 136.8523 167.7918 136.0547 168.2739 132.3269 168.7560 125.4326 169.2381 114.7356 169.7203 99.16699 170.2024 83.13403 170.6845 70.99585 171.1666 63.22070 171.6487 56.99316 172.1308 51.58008 172.6130 47.26807 173.0951 44.17188 173.5772 42.20239 174.0593 42.05469 174.5414 45.54370 175.0235 55.04614 175.5057 63.19678 175.9878 66.85107 176.4699 69.31152 176.9520 74.50000 177.4341 84.41064 177.9162 96.34351 178.3984 101.7981 178.8805 93.72388 179.3626 87.64355 179.8447 86.93457 180.3268 88.85498 180.8089 90.10767 181.2911 88.91528 181.7732 85.53394 182.2553 81.11987 182.7374 72.27563 183.2195 66.17847 183.7016 66.52124 184.1838 70.51050 184.6659 72.94263 185.1480 70.40576 185.6301 63.54053 186.1122 58.98511 186.5943 56.01147 187.0765 55.40161 187.5586 59.26978 188.0407 66.24243 188.5228 72.08008 189.0049 74.07031 189.4870 72.22900 189.9692 69.06030 190.4513 62.49365 190.9334 56.32251 191.4155 53.56787 191.8976 54.05273 192.3797 54.64160 192.8619 53.92065 193.3440 51.55103 193.8261 46.93848 194.3082 36.66211 194.7903 26.20532 195.2724 22.38672 195.7546 26.13501 196.2367 30.43530 196.7188 30.51782 197.2009 28.35181 197.6830 25.87622 198.1651 22.71851 198.6473 20.80396 199.1294 24.18799 199.6115 35.42310 200.0936 45.42188 200.5757 48.51123 201.0578 48.20972 201.5400 48.88208 202.0221 52.99463 202.5042 59.65820 202.9863 65.04956 203.4684 66.09839 203.9505 70.54346 204.4327 81.81128 204.9148 97.20630 205.3969 113.5557 205.8790 129.6572 206.3611 144.7878 206.8432 155.7134 207.3254 159.9304 207.8075 162.3262 208.2896 164.2126 208.7717 165.0945 209.2538 163.9917 209.7359 160.0293 210.2181 153.5017 210.7002 147.6931 211.1823 142.6604 211.6644 138.4561 212.1465 136.5625 212.6286 135.5027 213.1108 132.5278 213.5929 125.5090 214.0750 114.9302 214.5571 108.0330 215.0392 106.3145 215.5213 106.1833 216.0035 107.4980 216.4856 109.6990 216.9677 111.5400 217.4498 111.9143 217.9319 111.1758 218.4140 114.3916 218.8961 125.0520 219.3783 135.1626 219.8604 141.1555 220.3425 143.9565 220.8246 147.1282 221.3067 153.6890 221.7888 163.2705 222.2710 169.3750 222.7531 169.2961 223.2352 167.7046 223.7173 167.0996 224.1994 167.6638 224.6815 168.3149 225.1637 167.8047 225.6458 165.9363 226.1279 164.0034 226.6100 161.5024 227.0921 159.6580 227.5742 159.0803 228.0564 159.7275 228.5385 161.4968 229.0206 164.1465 229.5027 167.7798 229.9848 172.5432 230.4669 177.4409 230.9491 184.9709 231.4312 199.0513 231.9133 219.7715 232.3954 239.0432 232.8775 253.9434 233.3596 264.4617 233.8418 270.6497 234.3239 272.2207 234.8060 270.1448 235.2881 264.4546 235.7702 254.7534 236.2523 245.2104 236.7345 236.6833 237.2166 229.5312 237.6987 225.5835 238.1808 226.2117 238.6629 225.6338 239.1451 215.3423 239.6272 193.2039 240.1093 172.7349 240.5914 157.0847 241.0735 145.2595 241.5556 138.0300 242.0378 135.6189 242.5199 135.0801 243.0020 132.2410 243.4841 126.0806 243.9662 121.3250 244.4483 118.2458 244.9305 117.1460 245.4126 118.9351 245.8947 123.6721 246.3768 129.6511 246.8589 135.0854 247.3410 140.6934 247.8232 143.2253 248.3053 137.6707 248.7874 132.5022 249.2695 134.8291 249.7516 145.0381 250.2337 156.1243 250.7159 158.0486 251.1980 146.5215 251.6801 137.3767 252.1622 133.5825 252.6443 129.8821 253.1264 122.7842 253.6086 112.2319 254.0907 100.8716 254.5728 91.72974 255.0549 84.59180 255.5370 80.49561 256.0191 79.88672 256.5013 81.32202 256.9834 84.66895 257.4655 89.56958 257.9476 95.20020 258.4297 100.6357 258.9118 105.7283 259.3940 111.2339 259.8761 118.5667 260.3582 125.0791 260.8403 129.9827 261.3224 132.8696 261.8045 133.0732 262.2867 129.5669 262.7688 121.6182 263.2509 114.8435 263.7330 109.6965 264.2151 105.1406 264.6972 101.9060 265.1794 99.18823 265.6615 94.28101 266.1436 84.41626 266.6257 69.15869 267.1078 59.27002 267.5899 55.89087 268.0721 55.32422 268.5542 57.52588 269.0363 61.44238 269.5184 64.73291 270.0005 65.70605 270.4826 64.51465 270.9648 63.49146 271.4469 63.29980 271.9290 62.54980 272.4111 60.34595 272.8932 57.14233 273.3753 54.15332 273.8575 52.23779 274.3396 50.96094 274.8217 48.01343 275.3038 43.98169 275.7859 38.09131 276.2680 27.89600 276.7502 15.71484 277.2323 6.798584 277.7144 4.211182 278.1965 5.287842 278.6786 1.604980 279.1607 10.19458 279.6429 19.60815 280.1250 21.51709 280.6071 19.41772 281.0892 20.24829 281.5713 27.14453 282.0534 36.14771 282.5356 38.91553 283.0177 34.28931 283.4998 29.40918 283.9819 26.21631 284.4640 23.77124 284.9461 21.24683 285.4283 18.74512 285.9104 14.51685 286.3925 4.964355 286.8746 10.28394 287.3567 24.93188 287.8388 38.51782 288.3210 50.56104 288.8031 59.17993 289.2852 63.68506 289.7673 68.74756 290.2494 80.31055 290.7315 98.03735 291.2137 114.4929 291.6958 127.5811 292.1779 139.5002 292.6600 152.8264 293.1421 167.8237 293.6242 182.4504 294.1064 193.8928 294.5885 203.2412 295.0706 215.8723 295.5527 237.6096 296.0348 259.1475 296.5169 270.1907 296.9991 271.0210 297.4812 273.5935 297.9633 286.6948 298.4454 306.9268 298.9275 322.7942 299.4096 331.5562 299.8918 338.5181 300.3739 347.9597 300.8560 359.3215 301.3381 368.4937 301.8202 373.1646 302.3023 374.7312 302.7845 376.9006 303.2666 380.7354 303.7487 382.7124 304.2308 379.7190 304.7129 373.0000 305.1950 367.0188 305.6772 363.6194 306.1593 360.9731 306.6414 356.8374 307.1235 351.4255 307.6056 343.9695 308.0877 334.5818 308.5699 322.8760 309.0520 307.9209 309.5341 289.4797 310.0162 267.7688 310.4983 241.6221 310.9804 211.6323 311.4626 182.4219 311.9447 154.1328 312.4268 127.9333 312.9089 105.7275 313.3910 87.85352 313.8731 72.51196 314.3553 58.86523 314.8374 46.58911 315.3195 34.69727 315.8016 21.47949 316.2837 9.410400 316.7658 1.595947 317.2480 1.848389 317.7301 3.667725 318.2122 5.338623 318.6943 6.471924 319.1764 6.247803 319.6585 3.852295 320.1407 0.9812010 320.6228 0.9604490 321.1049 2.154541 321.5870 3.749023 322.0691 5.995117 322.5512 9.267334 323.0334 14.11694 323.5155 20.95752 323.9976 27.97339 324.4797 33.02368 324.9618 37.34058 325.4439 45.29346 325.9261 59.52197 326.4082 75.07617 326.8903 84.27661 327.3724 87.00586 327.8545 92.64795 328.3366 105.6504 328.8188 123.2507 329.3009 141.1692 329.7830 158.7776 330.2651 176.6716 330.7472 195.6567 331.2293 215.5024 331.7115 235.2290 332.1936 254.2371 332.6757 273.3049 333.1578 293.0610 333.6399 313.5867 334.1220 335.5464 334.6042 361.2842 335.0863 388.4922 335.5684 409.3887 336.0505 417.5701 336.5326 425.7837 337.0147 445.0576 337.4969 472.4446 337.9790 494.0298 338.4611 502.8223 338.9432 502.6040 339.4253 501.6992 339.9074 498.7412 340.3896 498.2593 340.8717 505.5588 341.3538 516.5830 341.8359 522.2397 342.3180 519.1089 342.8001 513.0811 343.2822 512.0510 343.7643 515.9805 344.2465 523.5432 344.7286 535.1421 345.2107 549.3789 345.6928 564.9873 346.1749 581.8770 346.6570 601.6067 347.1392 625.8101 347.6213 654.6882 348.1034 682.8257 348.5855 709.3757 349.0676 736.0283 349.5497 764.2000 350.0319 793.9844 350.5140 824.8584 350.9961 857.2046 351.4782 889.4912 351.9603 915.6387 352.4424 931.2783 352.9246 947.6946 353.4067 970.7471 353.8888 996.6565 354.3709 1018.250 354.8530 1032.627 355.3351 1042.739 355.8173 1054.182 356.2994 1068.845 356.7815 1080.599 357.2636 1090.981 357.7457 1097.112 358.2278 1094.265 358.7100 1082.310 359.1921 1068.059 359.6742 1059.668 360.1563 1059.173 360.6384 1050.842 361.1205 1030.875 361.6027 1007.438 362.0848 982.7969 362.5669 958.2507 363.0490 935.7554 363.5311 916.8562 364.0132 901.2158 364.4954 886.6462 364.9775 873.3547 365.4596 860.8081 365.9417 848.5356 366.4238 837.1001 366.9059 827.2378 367.3881 819.1995 367.8702 812.8894 368.3523 808.2314 368.8344 807.5645 369.3165 804.6836 369.7986 796.7207 370.2808 788.6980 370.7629 786.6233 371.2450 789.9028 371.7271 790.8848 372.2092 780.5703 372.6913 756.5161 373.1735 736.4915 373.6556 721.4409 374.1377 709.2634 374.6198 699.9812 375.1019 692.8723 375.5840 687.2832 376.0662 682.8359 376.5483 679.3643 377.0304 676.0520 377.5125 672.1274 377.9946 669.9197 378.4767 670.2012 378.9589 671.9209 379.4410 675.0098 379.9231 679.2327 380.4052 682.2598 380.8873 680.3296 381.3694 672.4944 381.8516 662.6653 382.3337 650.6943 382.8158 637.1143 383.2979 621.7627 383.7800 604.8706 384.2621 587.1960 384.7443 569.5972 385.2264 552.0029 385.7085 532.5906 386.1906 511.0376 386.6727 488.0576 387.1548 462.4902 387.6370 436.0491 388.1191 411.9832 388.6012 392.3208 389.0833 374.3254 389.5654 352.1621 390.0475 324.5601 390.5297 298.6846 391.0118 279.3914 391.4939 261.0464 391.9760 238.0024 392.4581 209.3628 392.9402 182.3513 393.4224 163.5261 393.9045 151.7949 394.3866 140.8433 394.8687 130.6963 395.3508 119.6619 395.8329 104.5117 396.3151 86.96729 396.7972 73.02148 397.2793 67.02295 397.7614 64.97705 398.2435 61.61987 398.7256 56.93237 399.2078 50.87158 399.6899 41.95898 400.1720 32.36279 400.6541 26.80884 401.1362 27.80225 401.6183 28.56738 402.1005 24.96753 402.5826 18.02734 403.0647 9.898438 403.5468 0.5310060 404.0289 7.840088 404.5110 11.34595 404.9932 9.762451 405.4753 8.117188 405.9574 5.845947 406.4395 4.834229 406.9216 8.852783 407.4037 17.49072 407.8859 23.71362 408.3680 21.57251 408.8501 11.72021 409.3322 3.781494 409.8143 2.226074 410.2964 6.764404 410.7786 9.104980 411.2607 10.28174 411.7428 11.26953 412.2249 12.36377 412.7070 15.38257 413.1891 24.23755 413.6713 44.70288 414.1534 60.74561 414.6355 69.90405 415.1176 76.68652 415.5997 82.50879 416.0818 88.60962 416.5640 98.01831 417.0461 114.3257 417.5282 137.6726 418.0103 155.1165 418.4924 161.0020 418.9745 166.8447 419.4567 175.3442 419.9388 185.2441 420.4209 193.8357 420.9030 199.7766 421.3851 206.0549 421.8672 219.9182 422.3494 246.5913 422.8315 267.4456 423.3136 278.8691 423.7957 285.9072 424.2778 290.5081 424.7599 293.3430 425.2421 295.2236 425.7242 297.1379 426.2063 298.8857 426.6884 298.2646 427.1705 293.9207 427.6526 289.4373 428.1348 288.0161 428.6169 287.0063 429.0990 282.0793 429.5811 270.8008 430.0632 257.5396 430.5453 247.8811 431.0275 241.8997 431.5096 236.2832 431.9917 231.5813 432.4738 225.2678 432.9559 214.0056 433.4380 197.8643 433.9202 182.7961 434.4023 173.0569 434.8844 165.8340 435.3665 156.4341 435.8486 144.3408 436.3307 130.4810 436.8129 114.0847 437.2950 96.48682 437.7771 82.95996 438.2592 76.83691 438.7413 71.25903 439.2234 62.32007 439.7056 51.13135 440.1877 40.18701 440.6698 30.26270 441.1519 21.48145 441.6340 14.09106 442.1161 8.810791 442.5983 2.885742 443.0804 5.924805 443.5625 13.79980 444.0446 18.36719 444.5267 19.31982 445.0089 16.83325 445.4910 10.50244 445.9731 0.9484860 446.4552 5.768066 446.9373 5.533203 447.4194 7.425537 447.9016 14.39648 448.3837 23.40894 448.8658 30.98291 449.3479 36.09912 449.8300 40.32739 450.3121 46.31445 450.7943 55.33350 451.2764 61.27881 451.7585 62.62573 452.2406 62.19849 452.7227 60.40137 453.2048 57.64868 453.6870 54.57446 454.1691 51.56396 454.6512 48.46289 455.1333 44.95972 455.6154 41.44775 456.0975 36.35474 456.5797 26.38525 457.0618 16.28247 457.5439 9.281738 458.0260 5.920654 458.5081 5.543213 458.9902 9.237305 459.4724 15.73901 459.9545 20.71558 460.4366 23.90967 460.9187 25.01831 461.4008 21.51733 461.8829 15.54321 462.3651 13.09790 462.8472 17.78955 463.3293 23.86230 463.8114 26.57690 464.2935 26.91138 464.7756 28.60254 465.2578 33.17944 465.7399 38.91699 466.2220 43.68530 466.7041 48.43701 467.1862 50.65820 467.6683 46.59863 468.1505 41.49121 468.6326 40.35815 469.1147 42.75830 469.5968 44.55957 470.0789 42.56152 470.5610 37.59082 471.0432 35.20312 471.5253 37.62329 472.0074 40.83350 472.4895 45.06836 472.9716 48.26978 473.4537 49.15283 473.9359 47.41211 474.4180 43.08838 474.9001 34.91748 475.3822 21.69312 475.8643 15.61377 476.3464 24.28638 476.8286 31.81616 477.3107 32.25391 477.7928 28.83423 478.2749 26.89355 478.7570 28.81104 479.2391 32.42773 479.7213 34.59619 480.2034 35.31982 480.6855 34.90894 481.1676 31.29028 481.6497 28.70581 482.1318 32.09497 482.6140 40.66626 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1283.410 13.05029 1283.892 11.69775 1284.374 5.451416 1284.856 1.754395 1285.338 0.6918950 1285.820 0.1481930 1286.302 0.2277830 1286.784 0.5593260 1287.267 2.247559 1287.749 2.111572 1288.231 1.043213 1288.713 0.0000000E+00