#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:37 +0300 (Thu, 26 Apr 2018) $ #$Revision: 502 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000056.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_1000056 loop_ _publ_author_name 'Kolitsch, U.' 'Slade, P. G.' 'Tiekink, E. R. T.' 'Pring, A.' _publ_section_title ; The structure of antimonian dussertite and the role of antimony in oxysalt minerals Locality: Clara mine, Black Forest, Germany ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 17 _journal_page_last 26 _journal_paper_doi 10.1180/002646199548277 _journal_volume 63 _journal_year 1999 _chemical_compound_source R060398 _chemical_formula_sum 'As2 Ba Fe2.52 O14 Sb0.48' _chemical_name_mineral Dussertite _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 7.410 _cell_length_b 7.410 _cell_length_c 17.4840 _cell_volume 831.396 _exptl_crystal_density_diffrn 4.256 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'Ba (Fe2.52 Sb.48) As2 O14' _cod_database_code 9009512 _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 R060398.rod _rod_data_source.block 3500000 _rod_database.code 1000056 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 9009512 COD http://www.crystallography.net/cod/9009512.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 101.6941 0.0000000E+00 102.1763 3.390991 102.6584 2.489319 103.1405 2.3190000E-03 103.6226 0.9166870 104.1047 0.6652220 104.5868 0.7366330 105.0690 3.991760 105.5511 8.371155 106.0332 14.60150 106.5153 23.15973 106.9974 33.86823 107.4795 45.92303 107.9617 58.40833 108.4438 71.97388 108.9259 88.31580 109.4080 108.9431 109.8901 131.9316 110.3722 154.7308 110.8544 176.8862 111.3365 199.4737 111.8186 224.2625 112.3007 250.0340 112.7828 274.3134 113.2649 295.3748 113.7471 313.5112 114.2292 330.7749 114.7113 347.4692 115.1934 363.0882 115.6755 376.8517 116.1576 388.9854 116.6397 400.5807 117.1219 412.8210 117.6040 425.6451 118.0861 439.5928 118.5682 454.8335 119.0503 470.8199 119.5324 487.1136 120.0146 503.6470 120.4967 520.8920 120.9788 539.4910 121.4609 559.8647 121.9430 581.3406 122.4251 603.9317 122.9073 627.6711 123.3894 652.1234 123.8715 677.1188 124.3536 703.2327 124.8357 731.9363 125.3178 762.9394 125.8000 798.1770 126.2821 837.6798 126.7642 881.0488 127.2463 928.0276 127.7284 979.0637 128.2105 1031.528 128.6927 1083.832 129.1748 1137.736 129.6569 1189.924 130.1390 1238.242 130.6211 1284.872 131.1032 1319.737 131.5854 1341.960 132.0675 1350.271 132.5496 1340.530 133.0317 1310.562 133.5138 1262.608 133.9959 1200.380 134.4781 1116.428 134.9602 1027.998 135.4423 936.3416 135.9244 844.5268 136.4065 756.5307 136.8886 674.2368 137.3708 597.2863 137.8529 527.9149 138.3350 467.6974 138.8171 413.6917 139.2992 366.1262 139.7813 324.2987 140.2635 287.0628 140.7456 253.8374 141.2277 224.8049 141.7098 198.2612 142.1919 173.6353 142.6740 151.3635 143.1561 132.2444 143.6383 116.1430 144.1204 101.5356 144.6025 86.84052 145.0846 71.96851 145.5667 58.74011 146.0488 47.57227 146.5310 37.97235 147.0131 29.51599 147.4952 22.15771 147.9773 15.77759 148.4594 10.41345 148.9415 5.907532 149.4237 1.912415 149.9058 1.601074 150.3879 4.688232 150.8700 7.421936 151.3521 9.748413 151.8342 11.81110 152.3164 14.08948 152.7985 16.46863 153.2806 18.11621 153.7627 18.05762 154.2448 16.25641 154.7269 14.77893 155.2091 14.02862 155.6912 13.62640 156.1733 13.81805 156.6554 14.45776 157.1375 14.65717 157.6196 13.08972 158.1018 8.889160 158.5839 5.437988 159.0660 3.827515 159.5481 2.005493 160.0302 0.6574710 160.5123 4.460449 160.9945 9.244690 161.4766 14.62769 161.9587 20.45789 162.4408 27.38824 162.9229 35.35895 163.4050 44.31323 163.8871 54.13348 164.3693 64.80444 164.8514 76.35858 165.3335 88.96301 165.8156 102.5958 166.2977 117.2418 166.7798 133.2097 167.2620 150.2103 167.7441 167.8234 168.2262 185.9151 168.7083 204.4023 169.1904 222.9018 169.6725 241.5822 170.1547 259.9714 170.6368 278.0384 171.1189 295.6650 171.6010 312.4504 172.0831 328.2570 172.5652 342.8870 173.0474 356.5555 173.5295 368.8426 174.0116 380.9096 174.4937 393.2433 174.9758 405.8672 175.4579 419.4868 175.9401 435.1941 176.4222 451.7703 176.9043 467.7041 177.3864 482.5793 177.8685 497.2979 178.3506 512.8613 178.8328 529.1148 179.3149 546.9929 179.7970 567.6683 180.2791 589.6807 180.7612 611.5151 181.2433 632.5767 181.7255 653.8737 182.2076 677.5171 182.6897 703.4083 183.1718 732.2910 183.6539 764.9493 184.1360 799.7597 184.6181 835.0009 185.1003 869.8828 185.5824 904.6458 186.0645 940.0314 186.5466 981.5128 187.0287 1016.531 187.5108 1043.584 187.9930 1063.287 188.4751 1076.859 188.9572 1085.040 189.4393 1087.190 189.9214 1078.874 190.4035 1056.840 190.8857 1028.087 191.3678 992.5169 191.8499 951.2200 192.3320 905.0578 192.8141 854.0762 193.2962 799.0015 193.7784 744.5761 194.2605 688.1354 194.7426 634.8662 195.2247 586.5334 195.7068 542.7101 196.1889 501.8163 196.6711 463.0107 197.1532 426.5721 197.6353 392.7043 198.1174 360.1194 198.5995 330.7253 199.0816 305.9274 199.5638 285.3705 200.0459 267.1271 200.5280 250.4738 201.0101 235.2772 201.4922 220.8946 201.9743 206.6906 202.4565 193.8333 202.9386 183.7463 203.4207 176.4694 203.9028 169.7664 204.3849 162.8510 204.8670 155.6654 205.3492 148.0280 205.8313 139.3558 206.3134 130.9248 206.7955 124.6229 207.2776 120.8895 207.7597 116.9066 208.2419 111.0666 208.7240 104.4846 209.2061 98.25909 209.6882 92.81805 210.1703 87.72314 210.6524 82.10309 211.1346 75.61761 211.6167 69.86005 212.0988 65.94067 212.5809 62.76892 213.0630 59.30957 213.5451 55.16876 214.0273 50.47443 214.5094 45.47308 214.9915 39.72144 215.4736 34.69940 215.9557 30.74976 216.4378 27.68451 216.9200 25.38281 217.4021 23.87939 217.8842 22.86536 218.3663 21.32556 218.8484 18.87207 219.3305 16.14008 219.8127 12.58044 220.2948 9.046753 220.7769 6.535156 221.2590 5.500244 221.7411 5.445801 222.2232 4.902283 222.7054 3.082886 223.1875 1.699768 223.6696 0.9180300 224.1517 0.5905150 224.6338 0.5336910 225.1159 0.6616820 225.5980 1.041077 226.0802 1.883057 226.5623 4.153748 227.0444 5.730103 227.5265 5.796753 228.0086 5.268738 228.4907 5.262390 228.9729 6.239929 229.4550 8.016357 229.9371 10.16846 230.4192 12.80054 230.9013 15.61115 231.3834 19.05383 231.8656 22.53406 232.3477 24.94104 232.8298 25.70941 233.3119 25.78522 233.7940 27.31866 234.2761 30.60364 234.7583 34.17285 235.2404 37.74597 235.7225 41.35016 236.2046 45.11987 236.6867 49.18646 237.1688 53.25043 237.6510 56.68774 238.1331 59.34332 238.6152 62.31726 239.0973 66.23883 239.5794 70.72675 240.0615 74.95490 240.5437 78.71533 241.0258 82.16290 241.5079 85.40906 241.9900 88.45154 242.4721 91.66571 242.9542 95.35260 243.4364 99.32874 243.9185 103.0206 244.4006 106.0687 244.8827 109.2941 245.3648 113.7494 245.8469 119.2565 246.3290 124.5064 246.8112 128.5261 247.2933 131.7505 247.7754 135.6706 248.2575 140.7867 248.7396 146.0791 249.2217 151.0869 249.7039 155.7113 250.1860 159.4663 250.6681 161.6115 251.1502 162.5875 251.6323 164.0806 252.1144 166.3506 252.5966 168.8416 253.0787 171.8224 253.5608 174.7905 254.0429 176.5918 254.5250 176.3183 255.0071 174.3554 255.4893 172.0889 255.9714 169.2988 256.4535 166.5749 256.9356 163.9600 257.4177 161.6039 257.8998 159.7863 258.3820 158.8597 258.8641 158.5055 259.3462 157.5578 259.8283 155.6171 260.3104 153.7162 260.7925 152.1769 261.2747 150.8585 261.7568 149.5694 262.2389 148.1833 262.7210 146.7979 263.2031 145.6342 263.6852 144.5343 264.1674 143.9938 264.6495 144.3405 265.1316 145.1204 265.6137 145.7689 266.0958 146.0178 266.5779 146.2711 267.0601 147.5665 267.5422 150.7170 268.0243 153.6194 268.5064 155.4441 268.9885 157.1543 269.4706 159.6522 269.9528 163.2690 270.4349 167.6438 270.9170 172.2374 271.3991 177.4227 271.8812 181.7987 272.3633 184.3940 272.8455 186.7986 273.3276 190.4646 273.8097 195.6676 274.2918 201.3425 274.7739 205.7804 275.2560 208.0643 275.7382 210.9908 276.2202 215.0049 276.7024 219.2189 277.1845 222.9756 277.6666 226.2729 278.1487 229.6707 278.6308 233.8831 279.1129 239.0799 279.5951 244.2661 280.0772 249.2739 280.5593 254.3112 281.0414 259.7369 281.5235 265.4051 282.0056 270.7092 282.4878 274.9619 282.9699 277.8918 283.4520 281.7830 283.9341 287.3991 284.4162 292.9969 284.8983 298.1366 285.3805 302.6730 285.8626 306.4188 286.3447 309.1242 286.8268 310.8391 287.3089 313.5203 287.7910 317.8370 288.2732 322.2948 288.7553 326.5799 289.2374 330.6970 289.7195 334.8032 290.2016 339.0567 290.6837 343.2553 291.1659 346.2591 291.6480 346.6280 292.1301 347.4697 292.6122 349.6159 293.0943 352.4496 293.5764 355.1444 294.0586 357.3358 294.5407 359.0911 295.0228 360.5978 295.5049 361.4654 295.9870 362.5594 296.4691 364.9975 296.9513 367.2109 297.4334 367.1221 297.9155 364.1348 298.3976 359.9035 298.8797 357.2587 299.3618 357.8418 299.8440 356.9203 300.3261 354.1952 300.8082 350.2173 301.2903 345.2614 301.7724 339.4449 302.2545 332.8881 302.7367 325.6880 303.2188 317.8360 303.7009 309.1713 304.1830 299.2237 304.6651 288.8877 305.1472 278.5184 305.6294 268.2281 306.1115 258.2029 306.5936 248.7072 307.0757 239.7584 307.5578 230.1107 308.0399 219.1456 308.5221 208.2151 309.0042 198.0514 309.4863 188.4250 309.9684 178.7429 310.4505 168.5949 310.9326 158.1246 311.4148 148.7210 311.8969 141.0633 312.3790 133.4561 312.8611 125.1840 313.3432 116.7733 313.8253 109.0440 314.3075 102.4230 314.7896 96.59320 315.2717 90.71756 315.7538 84.72684 316.2359 78.76480 316.7180 72.63644 317.2001 66.63211 317.6823 61.09323 318.1644 56.08832 318.6465 51.46707 319.1286 46.95151 319.6107 42.37021 320.0928 38.51337 320.5750 36.30402 321.0571 34.14069 321.5392 30.53281 322.0213 25.46716 322.5034 20.19455 322.9855 16.01700 323.4677 13.07239 323.9498 10.07825 324.4319 6.446198 324.9140 3.291260 325.3961 1.412262 325.8782 0.5374450 326.3604 0.2448120 326.8425 1.560181 327.3246 3.358856 327.8067 5.133881 328.2888 7.379364 328.7709 9.055939 329.2531 9.477448 329.7352 9.215912 330.2173 9.229004 330.6994 9.981873 331.1815 11.16550 331.6636 11.95740 332.1458 12.11520 332.6279 12.14178 333.1100 11.74368 333.5921 11.36829 334.0742 11.56601 334.5563 12.45404 335.0385 13.60449 335.5206 14.42947 336.0027 15.02814 336.4848 14.93222 336.9669 13.98083 337.4490 12.55695 337.9312 10.57581 338.4133 8.238556 338.8954 6.218994 339.3775 5.192108 339.8596 5.254639 340.3417 5.089203 340.8239 4.929199 341.3060 4.348145 341.7881 2.993774 342.2702 1.105927 342.7523 0.8704530 343.2344 2.672333 343.7166 4.298279 344.1987 5.722687 344.6808 6.344055 345.1629 7.471527 345.6450 9.608734 346.1271 12.15057 346.6093 14.45099 347.0914 16.25699 347.5735 17.74887 348.0556 19.21243 348.5377 20.54410 349.0198 22.06543 349.5020 23.75732 349.9841 25.62408 350.4662 27.72504 350.9483 30.02252 351.4304 32.38113 351.9125 34.68698 352.3947 36.98795 352.8768 38.89087 353.3589 39.64795 353.8410 40.74655 354.3231 42.75082 354.8052 45.50568 355.2874 48.69110 355.7695 52.16980 356.2516 55.80017 356.7337 58.85461 357.2158 61.19034 357.6979 63.05804 358.1800 64.40356 358.6621 65.39157 359.1443 66.07559 359.6264 66.48383 360.1085 66.89032 360.5906 67.89240 361.0727 69.89288 361.5548 71.43210 362.0370 72.22675 362.5191 72.65598 363.0012 72.69699 363.4833 72.48047 363.9654 72.49634 364.4475 73.27661 364.9297 74.85757 365.4118 76.59280 365.8939 78.63251 366.3760 80.66556 366.8581 82.42310 367.3402 84.07758 367.8224 86.07303 368.3045 88.91199 368.7866 92.05490 369.2687 93.89447 369.7508 94.20029 370.2329 93.62375 370.7151 92.36533 371.1972 90.43628 371.6793 87.60458 372.1614 83.74319 372.6435 79.58963 373.1256 76.16772 373.6078 73.55789 374.0899 70.60507 374.5720 66.63992 375.0541 62.63855 375.5362 59.28928 376.0183 56.57480 376.5005 54.17947 376.9826 51.76810 377.4647 49.48068 377.9468 47.72528 378.4289 46.33960 378.9110 45.92957 379.3932 47.24289 379.8753 49.74335 380.3574 52.55869 380.8395 55.57236 381.3216 58.64178 381.8037 61.55585 382.2859 64.31003 382.7680 66.94519 383.2501 69.09372 383.7322 71.44305 384.2143 75.00507 384.6964 80.00629 385.1786 85.24158 385.6607 89.82346 386.1428 94.05365 386.6249 99.01590 387.1070 105.1896 387.5891 111.7556 388.0713 117.6655 388.5534 122.9389 389.0355 128.4070 389.5176 134.6666 389.9997 141.0207 390.4818 146.2789 390.9640 150.5655 391.4461 155.8354 391.9282 163.8121 392.4103 173.7814 392.8924 181.9867 393.3745 186.9756 393.8567 192.0101 394.3388 198.5454 394.8209 206.0911 395.3030 213.5580 395.7851 220.6509 396.2672 227.5328 396.7494 234.5220 397.2315 241.5252 397.7136 248.5002 398.1957 255.5032 398.6778 262.5261 399.1599 269.8116 399.6420 277.3154 400.1241 284.5310 400.6063 290.9404 401.0884 296.5122 401.5705 302.0030 402.0526 307.6595 402.5347 312.9351 403.0168 317.9660 403.4990 322.4739 403.9811 325.9250 404.4632 328.0487 404.9453 329.1801 405.4274 330.2279 405.9095 332.5381 406.3917 332.2719 406.8738 327.7560 407.3559 322.0741 407.8380 317.5841 408.3201 314.4228 408.8022 311.0134 409.2844 305.8070 409.7665 298.7811 410.2486 290.4517 410.7307 279.3517 411.2128 268.4924 411.6949 259.0349 412.1771 250.3484 412.6592 241.2474 413.1413 231.0601 413.6234 220.4423 414.1055 210.9211 414.5876 202.8552 415.0698 194.6556 415.5519 186.0614 416.0340 177.1593 416.5161 167.6336 416.9982 157.5108 417.4803 148.0460 417.9625 140.5270 418.4446 134.7062 418.9267 128.5564 419.4088 121.5967 419.8909 115.0112 420.3730 109.8380 420.8552 105.5727 421.3373 101.2873 421.8194 96.61713 422.3015 91.85214 422.7836 87.31085 423.2657 83.00143 423.7479 78.83185 424.2300 74.61716 424.7121 70.69705 425.1942 67.54532 425.6763 65.27094 426.1584 63.19882 426.6406 61.07034 427.1227 58.94568 427.6048 56.95831 428.0869 55.12112 428.5690 53.33759 429.0511 51.47809 429.5333 49.55997 430.0154 47.96643 430.4975 46.93149 430.9796 45.99896 431.4617 44.63330 431.9438 43.15518 432.4260 42.59140 432.9081 43.56342 433.3902 45.19247 433.8723 45.34998 434.3544 42.51627 434.8365 40.70468 435.3187 40.52557 435.8008 41.09262 436.2829 41.95120 436.7650 42.89307 437.2471 43.54187 437.7292 43.44928 438.2114 42.57605 438.6935 42.49048 439.1756 43.54068 439.6577 45.01718 440.1398 46.97546 440.6219 49.20578 441.1040 51.49042 441.5862 53.73047 442.0683 55.88727 442.5504 57.76794 443.0325 59.10788 443.5146 61.01697 443.9967 63.89233 444.4789 67.11499 444.9610 70.20615 445.4431 73.32037 445.9252 77.13010 446.4073 82.22623 446.8894 88.44702 447.3716 94.87250 447.8537 101.3510 448.3358 107.9666 448.8179 114.7415 449.3000 121.8135 449.7821 129.2640 450.2643 137.0131 450.7464 145.2763 451.2285 154.4197 451.7106 164.3676 452.1927 174.2832 452.6748 183.7556 453.1570 193.6567 453.6391 205.2346 454.1212 218.1378 454.6033 230.8751 455.0854 242.7785 455.5675 254.3071 456.0497 266.1131 456.5318 278.2995 457.0139 290.5782 457.4960 302.6387 457.9781 314.5645 458.4602 326.9392 458.9424 340.2759 459.4245 352.9556 459.9066 364.0575 460.3887 374.7853 460.8708 386.3504 461.3529 398.9021 461.8351 411.8128 462.3172 424.6007 462.7993 437.2114 463.2814 450.1292 463.7635 463.6200 464.2456 477.0808 464.7278 490.3665 465.2099 503.6413 465.6920 517.0635 466.1741 530.7644 466.6562 544.7098 467.1383 558.9556 467.6205 573.9286 468.1026 588.2273 468.5847 603.2748 469.0668 616.2921 469.5489 625.8894 470.0310 632.3012 470.5132 636.3810 470.9953 638.7844 471.4774 639.1071 471.9595 636.2562 472.4416 630.0896 472.9237 621.3501 473.4059 610.1942 473.8880 596.4670 474.3701 579.6505 474.8522 559.7418 475.3343 537.9606 475.8164 514.4612 476.2986 489.8612 476.7807 465.3826 477.2628 441.3031 477.7449 417.1029 478.2270 391.8655 478.7091 366.1417 479.1913 342.3904 479.6734 321.6213 480.1555 301.8995 480.6376 282.1003 481.1197 262.6592 481.6018 244.4082 482.0839 227.6224 482.5660 212.0524 483.0482 197.2168 483.5303 183.0570 484.0124 170.3734 484.4945 160.1714 484.9766 150.4341 485.4587 139.7853 485.9409 128.6653 486.4230 118.3831 486.9051 109.6549 487.3872 102.0357 487.8693 94.29645 488.3514 85.88150 488.8336 78.30875 489.3157 71.59402 489.7978 65.69379 490.2799 60.99622 490.7620 57.23804 491.2441 53.46130 491.7263 48.81381 492.2084 43.53497 492.6905 38.75742 493.1726 34.52905 493.6547 30.72205 494.1368 27.63351 494.6190 24.80811 495.1011 21.68274 495.5832 18.09076 496.0653 14.79218 496.5474 12.53320 497.0295 11.05286 497.5117 9.656952 497.9938 8.294617 498.4759 6.767273 498.9580 4.598358 499.4401 2.035431 499.9222 0.3682560 500.4044 0.2759700 500.8865 0.4649960 501.3686 0.4472660 501.8507 0.1994930 502.3328 0.3140260 502.8149 1.101105 503.2971 2.216492 503.7792 3.843689 504.2613 6.420837 504.7434 7.901428 505.2255 7.461517 505.7076 6.863617 506.1898 7.092804 506.6719 7.795776 507.1540 8.082245 507.6361 7.469025 508.1182 6.358368 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