#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:09 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1181 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000598.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_1000598 loop_ _publ_author_name 'del Tanago, J.G.' 'La Iglesia, A.' 'Rius, J.' 'Fernandez Santin, S.' _publ_section_title ; Calderonite, a new lead-iron-vanadate of the brackebuschite group ; _journal_name_full 'American Mineralogist' _journal_page_first 1703 _journal_page_last 1708 _journal_volume 88 _journal_year 2003 _chemical_compound_source R100087 _chemical_formula_sum 'Al0.004 As0.016 Ba0.018 Ca0.007 Cu0.034 Fe0.965 H1.494 O9 P0.003 Pb1.924 Si0.085 V1.836 Zn0.009' _chemical_name_systematic ; (Pb1.924 Ba0.018 Ca0.007) (Fe0.965 Cu0.034 Zn0.009 Al0.004) ((V1.836 Si0.085 As0.016 P0.003) O7.506 (O H)1.494) ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 112.23 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.649 _cell_length_b 6.101 _cell_length_c 8.904 _cell_volume 384.635 _citation_journal_id_ASTM AMMIAY _cod_data_source_file delTanago_AMMIAY_2003_1201.cif _cod_data_source_block H1.494Al0.004As0.016Ba0.018Ca0.007Cu0.034Fe0.965O9P0.003Pb1.924Si0.085V1.836Zn0.009 _cod_original_cell_volume 384.6345 _cod_original_formula_sum ; H1.494 Al0.004 As0.016 Ba0.018 Ca0.007 Cu0.034 Fe0.965 O9 P0.003 Pb1.924 Si0.085 V1.836 Zn0.009 ; _cod_database_code 1532700 _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 R100087.rod _rod_data_source.block 3500000 _rod_database.code 1000598 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 1532700 COD http://www.crystallography.net/cod/1532700.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 140.2270 0.0000000E+00 140.7091 2.1729000E-02 141.1912 0.9715580 141.6733 2.345215 142.1555 8.208618 142.6376 14.91724 143.1197 20.60596 143.6018 27.76709 144.0839 36.43616 144.5660 46.27917 145.0482 56.92310 145.5303 68.18884 146.0124 80.27588 146.4945 93.61804 146.9766 108.0410 147.4587 123.0813 147.9409 138.8030 148.4230 154.9464 148.9051 170.7272 149.3872 185.5974 149.8693 199.6545 150.3514 213.9529 150.8336 228.7749 151.3157 244.8496 151.7978 262.8291 152.2799 282.4236 152.7620 301.2963 153.2441 317.7657 153.7263 332.2305 154.2084 345.2292 154.6905 357.1243 155.1726 367.7242 155.6547 376.4478 156.1368 382.9907 156.6190 388.1729 157.1011 392.8016 157.5832 396.6337 158.0653 399.0454 158.5474 399.2775 159.0295 398.2502 159.5117 398.3809 159.9938 400.6504 160.4759 405.5074 160.9580 413.3905 161.4401 424.9656 161.9222 439.2080 162.4044 454.5798 162.8865 470.1067 163.3686 483.7877 163.8507 492.3829 164.3328 496.8855 164.8149 500.8149 165.2971 503.3448 165.7792 503.7977 166.2613 500.8328 166.7434 493.8804 167.2255 486.9497 167.7076 481.5582 168.1898 475.8818 168.6719 468.4545 169.1540 458.9760 169.6361 448.5709 170.1182 438.8799 170.6003 431.0110 171.0825 420.6799 171.5646 407.4656 172.0467 391.8066 172.5288 373.8602 173.0109 353.5345 173.4930 331.7838 173.9752 309.7114 174.4573 287.3038 174.9394 264.7979 175.4215 241.8396 175.9036 218.6968 176.3857 196.1500 176.8679 174.0295 177.3500 152.8096 177.8321 133.1381 178.3142 114.9700 178.7963 97.28162 179.2784 78.83484 179.7606 59.79358 180.2427 43.00684 180.7248 29.68677 181.2069 18.78772 181.6890 9.356445 182.1711 1.286377 182.6533 5.456177 183.1354 10.74841 183.6175 14.48621 184.0996 17.56458 184.5817 20.54407 185.0638 22.58093 185.5460 23.00183 186.0281 21.77075 186.5102 18.86755 186.9923 13.87805 187.4744 5.701538 187.9565 1.900269 188.4387 6.206665 188.9208 11.04907 189.4029 19.28442 189.8850 31.81750 190.3671 47.56165 190.8492 64.09106 191.3314 81.26550 191.8135 98.32568 192.2956 114.1643 192.7777 129.9487 193.2598 146.9348 193.7419 165.3086 194.2241 184.4462 194.7062 202.8391 195.1883 218.8558 195.6704 236.9232 196.1525 257.7537 196.6346 279.7976 197.1168 301.5105 197.5989 322.2902 198.0810 344.3173 198.5631 366.9385 199.0452 390.3524 199.5273 413.8361 200.0095 437.1041 200.4916 460.3518 200.9737 484.0249 201.4558 508.4707 201.9379 533.4329 202.4200 558.8021 202.9022 585.5712 203.3843 610.9209 203.8664 633.1611 204.3485 653.1715 204.8306 673.1476 205.3127 693.8629 205.7949 715.3293 206.2770 737.5977 206.7591 761.9241 207.2412 784.5867 207.7233 802.8409 208.2054 817.2686 208.6876 831.0544 209.1697 845.4573 209.6518 859.7964 210.1339 873.4390 210.6160 886.7083 211.0981 898.1184 211.5803 906.7445 212.0624 912.5929 212.5445 915.2374 213.0266 913.1957 213.5087 908.3926 213.9908 903.0504 214.4730 897.8363 214.9551 890.3695 215.4372 877.3829 215.9193 857.9712 216.4014 838.3608 216.8836 822.4266 217.3657 805.5785 217.8478 783.9271 218.3299 756.5925 218.8120 726.4507 219.2941 697.7168 219.7763 671.2249 220.2584 643.3314 220.7405 612.0892 221.2226 579.9244 221.7047 548.2035 222.1868 517.3488 222.6690 487.2852 223.1511 457.9402 223.6332 429.1238 224.1153 401.2395 224.5974 374.8738 225.0795 349.0298 225.5617 322.4171 226.0438 294.8729 226.5259 268.0807 227.0080 245.1791 227.4901 228.9200 227.9722 211.9813 228.4544 192.9969 228.9365 174.0250 229.4186 156.5573 229.9007 141.1210 230.3828 127.6132 230.8649 116.1634 231.3471 108.5068 231.8292 100.1535 232.3113 90.34039 232.7934 80.35144 233.2755 71.13287 233.7576 63.00562 234.2398 55.59045 234.7219 48.36749 235.2040 40.67419 235.6861 34.29919 236.1682 29.42682 236.6503 25.69989 237.1325 23.01508 237.6146 21.27338 238.0967 19.97040 238.5788 18.49091 239.0609 17.10614 239.5430 14.70233 240.0252 10.32629 240.5073 5.270081 240.9894 0.9810790 241.4715 2.129578 241.9536 4.683777 242.4357 7.537659 242.9179 10.73584 243.4000 13.55255 243.8821 15.33844 244.3642 16.72595 244.8463 18.45648 245.3284 20.51965 245.8106 22.39667 246.2927 23.69916 246.7748 24.43329 247.2569 24.88599 247.7390 25.17456 248.2211 25.18311 248.7033 24.55457 249.1854 23.17133 249.6675 22.10889 250.1496 22.93658 250.6317 25.34552 251.1138 27.24231 251.5960 28.14862 252.0781 28.34961 252.5602 28.15082 253.0423 27.52948 253.5244 26.74969 254.0065 25.82349 254.4887 24.87854 254.9708 24.35046 255.4529 25.17505 255.9350 26.14539 256.4171 25.40900 256.8992 22.66492 257.3813 19.35596 257.8635 16.30261 258.3456 13.39215 258.8277 10.42053 259.3098 7.662292 259.7919 4.647217 260.2740 0.4833980 260.7562 5.110474 261.2383 10.61145 261.7204 14.97681 262.2025 18.77258 262.6846 22.81226 263.1667 27.78113 263.6489 32.52820 264.1310 35.04785 264.6131 34.73047 265.0952 34.83423 265.5773 37.64722 266.0594 41.29480 266.5416 44.04834 267.0237 45.36804 267.5058 45.89233 267.9879 46.29639 268.4700 46.47351 268.9521 47.08301 269.4343 48.96033 269.9164 51.07056 270.3985 52.33618 270.8806 52.39429 271.3627 52.64746 271.8448 54.86951 272.3270 59.31116 272.8091 64.47412 273.2912 69.72119 273.7733 75.81726 274.2554 83.39478 274.7375 92.59497 275.2197 102.8820 275.7018 113.4161 276.1839 123.8208 276.6660 136.6115 277.1481 154.6044 277.6302 173.3691 278.1124 190.1044 278.5945 204.9535 279.0766 220.3240 279.5587 238.6604 280.0408 260.2360 280.5229 282.7002 281.0051 306.3899 281.4872 330.6285 281.9693 355.0295 282.4514 379.6488 282.9335 404.9695 283.4156 431.1738 283.8978 458.2579 284.3799 486.5751 284.8620 517.3091 285.3441 548.1707 285.8262 577.4939 286.3083 606.2665 286.7905 636.7214 287.2726 670.4209 287.7547 707.1161 288.2368 744.2539 288.7189 782.5100 289.2010 820.5022 289.6832 857.6379 290.1653 894.1119 290.6474 930.6986 291.1295 967.7997 291.6116 1004.904 292.0938 1039.639 292.5759 1070.396 293.0580 1100.714 293.5401 1131.977 294.0222 1163.027 294.5043 1192.810 294.9865 1220.966 295.4686 1246.781 295.9507 1268.228 296.4328 1283.283 296.9149 1297.166 297.3970 1311.481 297.8792 1324.469 298.3613 1334.393 298.8434 1340.840 299.3255 1344.877 299.8076 1348.125 300.2897 1350.598 300.7719 1352.062 301.2540 1350.967 301.7361 1350.217 302.2182 1351.590 302.7003 1355.352 303.1824 1360.680 303.6646 1366.290 304.1467 1371.173 304.6288 1380.331 305.1109 1395.419 305.5930 1413.112 306.0751 1431.655 306.5573 1451.342 307.0394 1473.807 307.5215 1500.769 308.0036 1532.594 308.4857 1564.045 308.9678 1591.835 309.4500 1622.775 309.9321 1659.966 310.4142 1702.103 310.8963 1746.028 311.3784 1789.706 311.8605 1833.620 312.3427 1880.486 312.8248 1931.622 313.3069 1985.004 313.7890 2040.680 314.2711 2098.349 314.7532 2157.926 315.2354 2218.948 315.7175 2282.226 316.1996 2349.502 316.6817 2424.141 317.1638 2498.171 317.6459 2568.981 318.1281 2639.813 318.6102 2713.275 319.0923 2790.162 319.5744 2869.133 320.0565 2947.849 320.5386 3025.168 321.0208 3104.774 321.5029 3190.613 321.9850 3275.351 322.4671 3355.141 322.9492 3429.488 323.4313 3499.486 323.9135 3567.427 324.3956 3633.858 324.8777 3694.722 325.3598 3751.377 325.8419 3801.304 326.3240 3844.195 326.8062 3879.618 327.2883 3907.392 327.7704 3927.494 328.2525 3939.893 328.7346 3944.882 329.2167 3939.361 329.6989 3929.034 330.1810 3915.693 330.6631 3898.540 331.1452 3875.950 331.6273 3846.764 332.1094 3812.546 332.5916 3778.287 333.0737 3746.043 333.5558 3709.926 334.0379 3666.783 334.5200 3621.000 335.0021 3576.804 335.4843 3535.436 335.9664 3496.035 336.4485 3458.530 336.9306 3425.155 337.4127 3386.491 337.8948 3338.353 338.3770 3287.302 338.8591 3237.325 339.3412 3188.401 339.8233 3138.177 340.3055 3084.585 340.7876 3028.053 341.2697 2965.942 341.7518 2895.975 342.2339 2822.407 342.7160 2745.770 343.1982 2666.717 343.6803 2586.046 344.1624 2504.177 344.6445 2421.257 345.1266 2337.224 345.6087 2250.052 346.0909 2165.229 346.5730 2084.186 347.0551 2006.158 347.5372 1930.672 348.0193 1856.573 348.5014 1785.126 348.9836 1717.268 349.4657 1652.924 349.9478 1593.527 350.4299 1539.663 350.9120 1490.703 351.3941 1446.860 351.8763 1408.125 352.3584 1373.760 352.8405 1344.239 353.3226 1319.533 353.8047 1295.751 354.2868 1271.341 354.7690 1249.242 355.2511 1230.740 355.7332 1215.689 356.2153 1203.835 356.6974 1196.264 357.1795 1191.921 357.6617 1186.457 358.1438 1178.832 358.6259 1172.262 359.1080 1168.796 359.5901 1167.631 360.0722 1167.639 360.5544 1169.058 361.0365 1170.552 361.5186 1170.050 362.0007 1167.382 362.4828 1164.491 362.9649 1162.540 363.4471 1160.511 363.9292 1157.448 364.4113 1153.383 364.8934 1147.823 365.3755 1140.173 365.8576 1130.602 366.3398 1120.131 366.8219 1109.172 367.3040 1096.897 367.7861 1082.116 368.2682 1065.076 368.7503 1047.797 369.2325 1031.442 369.7146 1015.147 370.1967 996.9865 370.6788 976.3649 371.1609 956.2161 371.6430 939.0658 372.1252 924.2937 372.6073 910.2280 373.0894 897.0577 373.5715 884.2627 374.0536 870.8903 374.5357 857.3441 375.0179 845.7324 375.5000 837.5574 375.9821 831.8068 376.4642 825.8759 376.9463 819.6364 377.4284 813.6215 377.9106 808.2829 378.3927 803.2803 378.8748 798.2642 379.3569 793.2338 379.8390 787.5334 380.3211 780.4029 380.8033 771.8948 381.2854 761.1752 381.7675 747.7491 382.2496 732.4923 382.7317 715.4983 383.2138 697.0177 383.6960 678.2526 384.1781 660.1025 384.6602 642.4973 385.1423 623.1255 385.6244 602.0504 386.1065 579.4895 386.5887 555.0109 387.0708 529.2982 387.5529 503.1978 388.0350 477.0239 388.5171 450.9231 388.9992 425.0967 389.4814 399.8311 389.9635 374.5246 390.4456 348.1993 390.9277 322.4677 391.4098 298.5048 391.8919 276.5912 392.3741 256.1925 392.8562 237.0054 393.3383 219.1454 393.8204 200.9571 394.3025 180.8813 394.7846 162.0800 395.2668 145.8994 395.7489 131.6943 396.2310 118.1617 396.7131 104.5067 397.1952 91.00610 397.6773 78.54517 398.1595 67.35455 398.6416 56.85303 399.1237 47.13220 399.6058 37.85077 400.0879 28.54205 400.5700 19.15839 401.0522 10.31915 401.5343 2.601501 402.0164 3.908142 402.4985 9.472717 402.9806 13.51508 403.4627 17.09644 403.9449 20.65521 404.4270 24.12628 404.9091 27.26343 405.3912 29.90625 405.8733 32.12360 406.3554 34.02301 406.8376 35.55334 407.3197 36.99988 407.8018 38.95453 408.2839 40.67102 408.7660 41.19580 409.2481 40.23663 409.7303 38.64813 410.2124 37.07037 410.6945 35.52606 411.1766 34.52350 411.6587 34.63989 412.1408 34.72241 412.6230 33.74188 413.1051 31.77710 413.5872 29.35413 414.0693 26.59247 414.5514 23.55121 415.0335 20.08417 415.5157 16.09332 415.9978 12.60370 416.4799 10.69855 416.9620 9.788757 417.4441 7.929016 417.9262 4.432861 418.4084 0.6869510 418.8905 2.445740 419.3726 5.197998 419.8547 8.185059 420.3368 11.60919 420.8189 15.31128 421.3011 19.24918 421.7832 23.76480 422.2653 27.23630 422.7474 28.55872 423.2295 29.33954 423.7116 30.90262 424.1938 33.32864 424.6759 36.06265 425.1580 38.72372 425.6401 41.32175 426.1222 43.83929 426.6043 46.69797 427.0865 49.01587 427.5686 50.14706 428.0507 50.73669 428.5328 51.65042 429.0149 53.21323 429.4970 55.18460 429.9792 57.14386 430.4613 59.02734 430.9434 61.02576 431.4255 63.54584 431.9076 65.82043 432.3897 67.46280 432.8719 68.46347 433.3540 68.88779 433.8361 68.61322 434.3182 67.85501 434.8003 68.18280 435.2824 70.17596 435.7646 72.46191 436.2467 74.92056 436.7288 77.35947 437.2109 79.52225 437.6930 81.31781 438.1751 83.04117 438.6573 85.15448 439.1394 87.70554 439.6215 89.92401 440.1036 91.08444 440.5857 92.61044 441.0678 95.59384 441.5500 99.75171 442.0321 103.9371 442.5142 107.5845 442.9963 110.8545 443.4784 114.0419 443.9605 117.1320 444.4427 120.3024 444.9248 123.5819 445.4069 127.0437 445.8890 130.7566 446.3711 134.7247 446.8532 138.9459 447.3354 143.6135 447.8175 148.5210 448.2996 153.2129 448.7817 157.5757 449.2638 161.7082 449.7459 165.7436 450.2281 169.6767 450.7102 173.1763 451.1923 176.0675 451.6744 178.6703 452.1565 181.2958 452.6386 183.8187 453.1208 185.8097 453.6029 187.0021 454.0850 187.5748 454.5671 188.0146 455.0492 188.9780 455.5313 188.8767 456.0135 187.3857 456.4956 184.9888 456.9777 181.5087 457.4598 177.3048 457.9419 173.7329 458.4240 172.4131 458.9062 173.4062 459.3883 171.4466 459.8704 163.5216 460.3525 155.5298 460.8346 148.4551 461.3167 142.1174 461.7989 136.4363 462.2810 131.3906 462.7631 126.4276 463.2452 120.4642 463.7273 113.2361 464.2094 106.3456 464.6916 100.3061 465.1737 94.46637 465.6558 88.52597 466.1379 82.44852 466.6200 76.13000 467.1021 69.18607 467.5843 62.24826 468.0664 56.68744 468.5485 52.63730 469.0306 48.85330 469.5127 44.97333 469.9948 40.79572 470.4770 36.02448 470.9591 30.43878 471.4412 25.42224 471.9233 21.94461 472.4054 19.47293 472.8875 16.93298 473.3697 14.12207 473.8518 11.86115 474.3339 11.07584 474.8160 11.67953 475.2981 11.23245 475.7802 8.807587 476.2624 6.538177 476.7445 5.217651 477.2266 4.656067 477.7087 4.645294 478.1908 5.096130 478.6729 5.667603 479.1551 5.718445 479.6372 4.758698 480.1193 4.261841 480.6014 4.256836 481.0835 4.595764 481.5656 5.359100 482.0478 6.409943 482.5299 7.474304 483.0120 8.395111 483.4941 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510.4926 0.5407560 510.9748 1.039078 511.4569 1.820770 511.9390 1.948959 512.4211 1.020767 512.9032 9.7594999E-02 513.3853 0.1748200 513.8674 0.1274870 514.3495 0.3596800 514.8317 1.015381 515.3138 1.721268 515.7959 2.094727 516.2780 2.115555 516.7601 2.187668 517.2422 2.623032 517.7244 2.750275 518.2065 1.836578 518.6886 0.6434780 519.1707 0.4202580 519.6528 1.563263 520.1349 3.166977 520.6171 3.782928 521.0992 3.091080 521.5813 2.696533 522.0634 2.951584 522.5455 3.167923 523.0276 3.050247 523.5098 2.719666 523.9919 2.412582 524.4740 2.230103 524.9561 2.128616 525.4382 2.142639 525.9203 2.274185 526.4025 2.098892 526.8846 1.334106 527.3667 0.4720760 527.8488 4.1641001E-02 528.3309 0.2262570 528.8130 0.1997830 529.2952 0.2738190 529.7773 0.7257390 530.2594 0.6117550 530.7415 6.2500000E-02 531.2236 0.2828980 531.7057 0.1133120 532.1879 0.2816620 532.6700 0.3720550 533.1521 8.7173000E-02 533.6342 0.2340550 534.1163 0.6914220 534.5984 1.080536 535.0806 1.342728 535.5627 1.460785 536.0448 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