#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:36:14 +0300 (Thu, 24 May 2018) $ #$Revision: 763 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000266.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_1000266 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 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 R080001.rod _rod_data_source.block 3500000 _rod_database.code 1000266 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 118.4763 0.0000000E+00 118.9584 15.10840 119.4405 20.98169 119.9227 20.74316 120.4048 4.482178 120.8869 2.036621 121.3690 2.477295 121.8511 21.59546 122.3332 52.10352 122.8154 87.89697 123.2975 122.9937 123.7796 162.9072 124.2617 215.7249 124.7438 281.7859 125.2259 356.6267 125.7081 443.7458 126.1902 538.2473 126.6723 610.7449 127.1544 659.4617 127.6365 695.5483 128.1186 716.9509 128.6008 719.0620 129.0829 714.8008 129.5650 723.6208 130.0471 735.8013 130.5292 746.3643 131.0113 753.4934 131.4935 762.4758 131.9756 767.0562 132.4577 770.5701 132.9398 766.5703 133.4219 733.9653 133.9040 671.4119 134.3862 592.8054 134.8683 508.2227 135.3504 417.4460 135.8325 332.5417 136.3146 255.2375 136.7967 186.1750 137.2789 130.9580 137.7610 90.37964 138.2431 59.96973 138.7252 33.36206 139.2073 10.04346 139.6894 7.674316 140.1716 18.40454 140.6537 21.48608 141.1358 22.99121 141.6179 23.18506 142.1000 21.54492 142.5821 16.89380 143.0643 8.183105 143.5464 1.435791 144.0285 10.24878 144.5106 15.75757 144.9927 26.91235 145.4748 44.99683 145.9570 68.36719 146.4391 91.41284 146.9212 114.2834 147.4033 136.9299 147.8854 159.9927 148.3675 187.4048 148.8497 208.9607 149.3318 226.5486 149.8139 238.7349 150.2960 237.4133 150.7781 214.8530 151.2602 184.4417 151.7424 153.5527 152.2245 110.1008 152.7066 79.63892 153.1887 66.25464 153.6708 69.16577 154.1529 77.64966 154.6351 91.81641 155.1172 110.8743 155.5993 134.1941 156.0814 168.7412 156.5635 200.6716 157.0456 228.7842 157.5278 252.7510 158.0099 269.5732 158.4920 274.2976 158.9741 273.7751 159.4562 274.1663 159.9383 274.4221 160.4205 278.1587 160.9026 287.5767 161.3847 303.0435 161.8668 319.3521 162.3489 334.8069 162.8310 350.1440 163.3132 366.2114 163.7953 385.9236 164.2774 404.3887 164.7595 418.3662 165.2416 427.0503 165.7237 435.5188 166.2059 450.4277 166.6880 466.1841 167.1701 474.2979 167.6522 474.6829 168.1343 463.9023 168.6164 438.2583 169.0986 395.8882 169.5807 344.9141 170.0628 283.0161 170.5449 216.4329 171.0270 157.8540 171.5091 111.6079 171.9913 77.31274 172.4734 55.84595 172.9555 48.80688 173.4376 49.46362 173.9197 51.50024 174.4018 56.36475 174.8840 68.21167 175.3661 97.00293 175.8482 131.5259 176.3303 156.4165 176.8124 168.1506 177.2945 173.4255 177.7767 179.9038 178.2588 186.5591 178.7409 188.5090 179.2230 180.0476 179.7051 165.6135 180.1872 153.2576 180.6694 143.8452 181.1515 137.6890 181.6336 136.0232 182.1157 138.5129 182.5978 142.8057 183.0799 147.6782 183.5621 153.1936 184.0442 159.0474 184.5263 164.4963 185.0084 171.2759 185.4905 181.9580 185.9726 196.5269 186.4547 215.5449 186.9369 239.4197 187.4190 268.1953 187.9011 302.3152 188.3832 346.0366 188.8653 391.9275 189.3474 425.1482 189.8296 446.0261 190.3117 455.4539 190.7938 453.6135 191.2759 440.7942 191.7580 418.1702 192.2401 382.8479 192.7223 339.4084 193.2044 300.0894 193.6865 264.5474 194.1686 232.7927 194.6507 204.1523 195.1328 178.6702 195.6150 159.7107 196.0971 148.7952 196.5792 144.9055 197.0613 144.1240 197.5434 145.6489 198.0255 150.5771 198.5077 162.2727 198.9898 181.2307 199.4719 197.9546 199.9540 209.9009 200.4361 217.9978 200.9182 226.6138 201.4004 235.2937 201.8825 244.2810 202.3646 253.0386 202.8467 260.8992 203.3288 273.6028 203.8109 293.4268 204.2931 319.6431 204.7752 346.1133 205.2573 372.8333 205.7394 399.8662 206.2215 429.3611 206.7036 462.9788 207.1858 489.1887 207.6679 506.5073 208.1500 514.6482 208.6321 507.1145 209.1142 480.1428 209.5963 444.5879 210.0785 411.2925 210.5606 380.8743 211.0427 351.1047 211.5248 320.9419 212.0069 290.4561 212.4890 262.4585 212.9712 237.0498 213.4533 213.9189 213.9354 193.5625 214.4175 176.9724 214.8996 159.4731 215.3817 138.3765 215.8639 113.8042 216.3460 96.04932 216.8281 86.51758 217.3102 81.85986 217.7923 77.79688 218.2744 72.07007 218.7566 73.05908 219.2387 85.40479 219.7208 109.6592 220.2029 124.4961 220.6850 125.9014 221.1671 123.3655 221.6493 127.9363 222.1314 143.7603 222.6135 157.1719 223.0956 164.1980 223.5777 164.3296 224.0598 164.0547 224.5420 163.2068 225.0241 161.5420 225.5062 158.0852 225.9883 150.0767 226.4704 146.8687 226.9525 150.4485 227.4347 160.2908 227.9168 170.5322 228.3989 179.2495 228.8810 191.5142 229.3631 212.1914 229.8452 244.1785 230.3274 277.6138 230.8095 310.5488 231.2916 343.8892 231.7737 381.4460 232.2558 426.3064 232.7379 472.1948 233.2201 512.9373 233.7022 550.0793 234.1843 579.0906 234.6664 599.4692 235.1485 611.0979 235.6306 611.7209 236.1128 599.9775 236.5949 578.5894 237.0770 548.9412 237.5591 506.1248 238.0412 464.7000 238.5233 427.9346 239.0055 395.6914 239.4876 362.2456 239.9697 324.7749 240.4518 288.8845 240.9339 259.7295 241.4160 239.7693 241.8982 221.7190 242.3803 203.8342 242.8624 186.2075 243.3445 173.5986 243.8266 164.4900 244.3087 161.9092 244.7909 169.4707 245.2730 193.2085 245.7551 214.7573 246.2372 230.0630 246.7193 239.8425 247.2014 255.1953 247.6836 280.5364 248.1657 305.8403 248.6478 323.2732 249.1299 331.3787 249.6120 335.0923 250.0941 335.0603 250.5762 331.1892 251.0584 322.5432 251.5405 308.9031 252.0226 290.9417 252.5047 268.7166 252.9868 239.8716 253.4689 212.0208 253.9511 185.1147 254.4332 159.6326 254.9153 138.1582 255.3974 118.9111 255.8795 106.5093 256.3617 104.9495 256.8438 118.1047 257.3259 131.9124 257.8080 144.7949 258.2901 157.5366 258.7722 174.4998 259.2544 198.8303 259.7365 222.1294 260.2186 240.2231 260.7007 251.9404 261.1828 261.3359 261.6649 268.4399 262.1471 273.0657 262.6292 274.9026 263.1113 272.8691 263.5934 270.1804 264.0755 268.7788 264.5576 269.7295 265.0398 267.8376 265.5219 262.0745 266.0040 254.0103 266.4861 246.4629 266.9682 238.3564 267.4503 233.6948 267.9325 235.8726 268.4146 247.5498 268.8967 253.7551 269.3788 252.6362 269.8609 248.0059 270.3430 248.3655 270.8252 256.6340 271.3073 260.1479 271.7894 251.6067 272.2715 229.4368 272.7536 212.7583 273.2357 203.2517 273.7179 196.8984 274.2000 187.9780 274.6821 176.4263 275.1642 162.4001 275.6463 145.4272 276.1284 125.4783 276.6106 105.7312 277.0927 86.63574 277.5748 66.75024 278.0569 43.38159 278.5390 16.03394 279.0211 9.971436 279.5032 33.51733 279.9854 54.24487 280.4675 70.46460 280.9496 81.84644 281.4317 89.77441 281.9138 94.88867 282.3959 97.07227 282.8781 99.61133 283.3602 105.0046 283.8423 111.1533 284.3244 107.7314 284.8065 93.63208 285.2886 76.90503 285.7708 66.30640 286.2529 61.28906 286.7350 51.13013 287.2171 33.06958 287.6992 8.735107 288.1813 17.92651 288.6635 47.14331 289.1456 76.54175 289.6277 102.4380 290.1098 126.0713 290.5919 155.2666 291.0740 192.7202 291.5562 234.6084 292.0383 272.4810 292.5204 306.8967 293.0025 342.1091 293.4846 382.0171 293.9667 425.4768 294.4489 469.1106 294.9310 512.6558 295.4131 554.8003 295.8952 592.7073 296.3773 626.7754 296.8594 660.3201 297.3416 694.4280 297.8237 729.8958 298.3058 769.1826 298.7879 813.6892 299.2700 857.5227 299.7521 892.5251 300.2343 920.5132 300.7164 945.3447 301.1985 969.9395 301.6806 992.5425 302.1627 1009.877 302.6448 1021.896 303.1270 1029.991 303.6091 1036.699 304.0912 1040.447 304.5733 1038.468 305.0554 1026.674 305.5375 1010.066 306.0197 996.0840 306.5018 984.3303 306.9839 966.5190 307.4660 936.5415 307.9481 896.7573 308.4302 850.6558 308.9124 798.9426 309.3945 741.1367 309.8766 672.8369 310.3587 595.7649 310.8408 522.1067 311.3229 458.6121 311.8051 401.8843 312.2872 350.3013 312.7693 304.1951 313.2514 261.1636 313.7335 217.8738 314.2156 176.0154 314.6978 139.9504 315.1799 114.0710 315.6620 93.09937 316.1441 74.10522 316.6262 56.82861 317.1083 40.37329 317.5905 21.97217 318.0726 4.382324 318.5547 7.754883 319.0368 11.46729 319.5189 10.27930 320.0010 4.687744 320.4832 6.299561 320.9653 16.14526 321.4474 20.97510 321.9295 24.39136 322.4116 30.61670 322.8937 40.21924 323.3759 53.16846 323.8580 70.41748 324.3401 92.00757 324.8222 113.9910 325.3043 135.3679 325.7864 157.1895 326.2686 180.2646 326.7507 204.2805 327.2328 229.9844 327.7149 256.0178 328.1970 282.6653 328.6791 316.0337 329.1613 362.1235 329.6434 409.8027 330.1255 453.0969 330.6076 481.8457 331.0897 520.9502 331.5718 574.6069 332.0540 638.8147 332.5361 702.7087 333.0182 766.6045 333.5003 830.7112 333.9824 894.3721 334.4645 957.6641 334.9467 1022.192 335.4288 1089.688 335.9109 1156.692 336.3930 1216.520 336.8751 1270.796 337.3572 1313.313 337.8394 1342.663 338.3215 1358.727 338.8036 1365.315 339.2857 1363.364 339.7678 1351.069 340.2499 1323.222 340.7321 1277.134 341.2142 1233.199 341.6963 1197.021 342.1784 1167.217 342.6605 1134.304 343.1426 1097.174 343.6248 1063.483 344.1069 1038.002 344.5890 1021.268 345.0711 1016.151 345.5532 1024.468 346.0353 1043.305 346.5175 1065.640 346.9996 1091.292 347.4817 1121.775 347.9638 1158.952 348.4459 1201.882 348.9280 1247.388 349.4102 1295.129 349.8923 1345.193 350.3744 1395.746 350.8565 1447.426 351.3386 1504.161 351.8207 1573.825 352.3029 1647.042 352.7850 1708.854 353.2671 1759.555 353.7492 1805.268 354.2313 1850.916 354.7134 1895.326 355.1956 1937.373 355.6777 1979.081 356.1598 2015.439 356.6419 2041.565 357.1240 2058.309 357.6061 2070.021 358.0883 2082.941 358.5704 2090.545 359.0525 2085.828 359.5346 2065.363 360.0167 2036.136 360.4988 1998.456 360.9810 1954.973 361.4631 1911.866 361.9452 1868.466 362.4273 1828.398 362.9094 1793.582 363.3915 1764.293 363.8737 1739.508 364.3558 1718.907 364.8379 1702.736 365.3200 1691.433 365.8021 1689.141 366.2842 1687.726 366.7664 1685.353 367.2485 1681.976 367.7306 1677.719 368.2127 1672.690 368.6948 1666.896 369.1769 1660.359 369.6591 1659.275 370.1412 1649.956 370.6233 1630.128 371.1054 1601.404 371.5875 1569.400 372.0696 1532.777 372.5518 1494.918 373.0339 1456.835 373.5160 1418.125 373.9981 1379.398 374.4802 1337.713 374.9623 1297.886 375.4445 1268.561 375.9266 1251.589 376.4087 1239.068 376.8908 1228.981 377.3729 1221.407 377.8550 1218.091 378.3372 1220.172 378.8193 1223.327 379.3014 1222.882 379.7835 1218.623 380.2656 1215.629 380.7477 1214.951 381.2299 1215.990 381.7120 1221.553 382.1941 1231.879 382.6762 1231.568 383.1583 1204.263 383.6404 1156.358 384.1226 1114.083 384.6047 1080.751 385.0868 1050.547 385.5689 1016.856 386.0510 980.0183 386.5331 940.9805 387.0153 898.7546 387.4974 854.8840 387.9795 811.2029 388.4616 767.7886 388.9437 724.4775 389.4258 680.7041 389.9080 637.0095 390.3901 594.9458 390.8722 556.1536 391.3543 517.7656 391.8364 477.1479 392.3185 435.4924 392.8007 395.7864 393.2828 355.9360 393.7649 320.7876 394.2470 295.0137 394.7291 281.8225 395.2112 270.7957 395.6934 257.1887 396.1755 243.6094 396.6576 234.0000 397.1397 229.6687 397.6218 229.0234 398.1039 235.0066 398.5861 248.9937 399.0682 253.0173 399.5503 236.2864 400.0324 214.3376 400.5145 199.1133 400.9966 196.6123 401.4788 192.6646 401.9609 186.6897 402.4430 178.7493 402.9251 168.4553 403.4072 153.5913 403.8893 139.0591 404.3714 127.7471 404.8535 120.4712 405.3357 112.1616 405.8178 101.3018 406.2999 90.86011 406.7820 85.79370 407.2641 86.80713 407.7462 88.85596 408.2284 89.98438 408.7105 90.90308 409.1926 93.66455 409.6747 98.46533 410.1568 105.8506 410.6389 115.9539 411.1211 128.6921 411.6032 144.4260 412.0853 163.6360 412.5674 185.3318 413.0495 207.2598 413.5316 230.3928 414.0138 258.8406 414.4959 296.9998 414.9780 341.7456 415.4601 387.8098 415.9422 435.1770 416.4243 483.7117 416.9065 535.2915 417.3886 587.9707 417.8707 637.4458 418.3528 676.2151 418.8349 717.4988 419.3170 774.2437 419.7992 843.2004 420.2813 906.1697 420.7634 951.1042 421.2455 991.1858 421.7276 1035.983 422.2097 1091.327 422.6919 1141.682 423.1740 1185.544 423.6561 1221.636 424.1382 1249.014 424.6203 1263.406 425.1024 1272.814 425.5846 1279.499 426.0667 1283.662 426.5488 1281.779 427.0309 1271.823 427.5130 1257.541 427.9951 1241.352 428.4773 1223.182 428.9594 1203.315 429.4415 1181.758 429.9236 1158.693 430.4057 1133.778 430.8878 1106.692 431.3700 1079.385 431.8521 1053.318 432.3342 1028.527 432.8163 1000.116 433.2984 967.2087 433.7805 933.8835 434.2627 909.1833 434.7448 891.2195 435.2269 859.9949 435.7090 805.9968 436.1911 739.5518 436.6732 680.4578 437.1554 627.9236 437.6375 578.0708 438.1196 528.3931 438.6017 479.6213 439.0838 433.0369 439.5659 388.6479 440.0481 346.1531 440.5302 303.5723 441.0123 262.4453 441.4944 225.3708 441.9765 192.0886 442.4586 164.3113 442.9408 144.1133 443.4229 131.1926 443.9050 121.1128 444.3871 114.1074 444.8692 108.2375 445.3513 101.8767 445.8335 91.93359 446.3156 86.62744 446.7977 88.19482 447.2798 95.22290 447.7619 105.4014 448.2440 124.2854 448.7262 139.9575 449.2083 148.4824 449.6904 149.4043 450.1725 153.5332 450.6546 164.6194 451.1367 174.2341 451.6189 174.9604 452.1010 163.3462 452.5831 154.9854 453.0652 152.7886 453.5473 152.9692 454.0294 147.1929 454.5116 135.2224 454.9937 118.7454 455.4758 96.32422 455.9579 69.37231 456.4400 44.78589 456.9221 22.19116 457.4043 3.045654 457.8864 10.39014 458.3685 19.34082 458.8506 28.15405 459.3327 38.93042 459.8148 48.13428 460.2970 49.85620 460.7791 46.08252 461.2612 43.13770 461.7433 46.88306 462.2254 51.50317 462.7076 51.54785 463.1897 46.29712 463.6718 40.04272 464.1539 35.56714 464.6360 30.90601 465.1181 24.10376 465.6003 8.317871 466.0824 3.030518 466.5645 3.036865 467.0466 5.167725 467.5287 9.195313 468.0108 4.449463 468.4930 1.781494 468.9751 7.529297 469.4572 13.65063 469.9393 17.08081 470.4214 17.32642 470.9035 15.25684 471.3857 11.17065 471.8678 3.262695 472.3499 1.781250 472.8320 1.410400 473.3141 2.212646 473.7962 0.8977050 474.2784 5.857178 474.7605 12.49756 475.2426 15.36987 475.7247 15.49072 476.2068 17.64160 476.6889 22.25513 477.1711 26.31372 477.6532 26.02979 478.1353 22.54883 478.6174 19.14087 479.0995 17.45215 479.5816 15.86450 480.0638 12.40161 480.5459 7.346680 481.0280 1.746338 481.5101 4.394287 481.9922 10.38428 482.4743 16.01978 482.9565 21.56323 483.4386 24.93457 483.9207 20.95288 484.4028 16.15454 484.8849 17.43677 485.3670 32.82910 485.8492 47.14038 486.3313 56.94214 486.8134 63.16113 487.2955 70.93213 487.7776 84.27930 488.2597 94.31030 488.7419 95.96143 489.2240 86.12061 489.7061 83.57593 490.1882 90.36914 490.6703 101.4854 491.1524 111.5862 491.6346 120.4929 492.1167 129.9485 492.5988 140.3652 493.0809 151.5161 493.5630 163.2532 494.0451 175.5520 494.5273 186.6243 495.0094 195.1472 495.4915 201.7471 495.9736 208.3389 496.4557 215.0815 496.9378 220.1079 497.4200 220.6025 497.9021 218.5828 498.3842 216.9429 498.8663 215.1860 499.3484 216.0146 499.8305 224.7734 500.3127 237.7380 500.7948 245.3818 501.2769 240.1733 501.7590 232.4417 502.2411 226.4116 502.7232 222.3286 503.2054 219.9905 503.6875 221.4612 504.1696 223.3694 504.6517 223.2905 505.1338 220.3567 505.6159 217.0244 506.0981 214.0747 506.5802 210.4719 507.0623 203.3010 507.5444 191.0300 508.0265 179.5735 508.5086 171.2485 508.9908 165.6990 509.4729 159.9280 509.9550 153.9846 510.4371 147.3364 510.9192 138.4482 511.4013 128.4072 511.8835 122.2974 512.3655 122.0735 512.8477 121.6960 513.3298 112.0745 513.8119 96.81299 514.2940 84.40210 514.7761 80.12378 515.2582 79.17480 515.7404 78.88940 516.2225 78.82593 516.7046 76.61353 517.1867 70.24268 517.6688 61.81421 518.1509 52.86206 518.6331 43.53564 519.1152 34.58740 519.5973 24.73340 520.0794 15.30664 520.5615 8.405029 521.0436 5.500488 521.5258 3.373291 522.0079 1.635742 522.4900 0.1687010 522.9721 1.724854 523.4542 4.145996 523.9363 5.368896 524.4185 4.683350 524.9006 2.368896 525.3827 1.565430 525.8648 8.343750 526.3469 13.34692 526.8290 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