#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:43:26 +0300 (Thu, 26 Apr 2018) $ #$Revision: 531 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000083.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_1000083 loop_ _publ_author_name 'Mills, S. J.' 'Hager, S. L.' 'Leverett, P.' 'Williams, P. A.' 'Raudsepp, M.' _publ_section_title ; The structure of H3O+ - exchanged pharmacosiderite ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 487 _journal_page_last 492 _journal_paper_doi 10.1180/minmag.2010.074.3.487 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Cornwall, England' _chemical_formula_sum 'As3 Fe4 O21' _chemical_name_mineral Pharmacosiderite _space_group_IT_number 215 _symmetry_space_group_name_Hall 'P -4 2 3' _symmetry_space_group_name_H-M 'P -4 3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.980 _cell_length_b 7.980 _cell_length_c 7.980 _cell_volume 508.170 _exptl_crystal_density_diffrn 2.562 _cod_original_formula_sum 'Fe4 As3 O21' _cod_database_code 9015040 _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 R070587.rod _rod_data_source.block 3500000 _rod_database.code 1000083 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 9015040 COD http://www.crystallography.net/cod/9015040.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 112.0346 0.0000000E+00 112.5167 8.858398 112.9988 5.465332 113.4809 0.4921880 113.9630 5.174316 114.4451 25.98828 114.9273 52.03369 115.4094 62.84082 115.8915 47.37109 116.3736 44.16504 116.8557 28.52881 117.3378 13.26221 117.8200 4.245117 118.3021 3.846680 118.7842 10.15625 119.2663 11.56299 119.7484 2.018555 120.2305 4.445801 120.7127 4.466309 121.1948 1.803223 121.6769 14.34961 122.1590 35.35303 122.6411 64.52051 123.1232 85.50293 123.6054 78.86133 124.0875 74.43506 124.5696 113.0273 125.0517 207.3076 125.5338 296.0571 126.0159 299.8789 126.4981 239.1069 126.9802 183.4390 127.4623 154.6279 127.9444 148.8403 128.4265 156.2217 128.9086 181.2515 129.3907 212.1855 129.8729 239.4004 130.3550 262.7104 130.8371 283.1133 131.3192 303.7671 131.8013 326.3340 132.2834 337.6089 132.7656 320.3906 133.2477 298.9072 133.7298 287.1152 134.2119 289.0718 134.6940 301.8076 135.1761 321.4307 135.6583 356.1724 136.1404 383.2256 136.6225 398.1348 137.1046 404.9941 137.5867 406.4307 138.0689 403.2407 138.5510 397.0762 139.0331 398.7983 139.5152 417.2568 139.9973 438.5889 140.4794 488.2939 140.9616 545.6343 141.4437 592.5566 141.9258 641.8311 142.4079 690.0356 142.8900 725.8545 143.3721 742.6025 143.8543 752.3750 144.3364 756.2861 144.8185 761.4458 145.3006 765.5518 145.7827 755.7715 146.2648 725.5332 146.7470 708.2866 147.2291 706.3564 147.7112 717.3604 148.1933 744.6797 148.6754 792.6562 149.1575 841.8550 149.6397 856.8867 150.1218 836.3911 150.6039 816.6567 151.0860 815.2974 151.5681 825.4346 152.0502 824.8188 152.5324 800.4087 153.0145 768.1079 153.4966 751.4717 153.9787 754.2964 154.4608 759.9683 154.9429 756.4717 155.4251 743.5884 155.9072 725.8550 156.3893 700.7397 156.8714 673.1797 157.3535 647.4888 157.8356 625.3169 158.3178 604.3525 158.7999 580.9902 159.2820 554.4287 159.7641 526.9712 160.2462 498.9658 160.7283 470.6802 161.2105 441.8545 161.6926 410.6611 162.1747 379.1870 162.6568 359.8223 163.1389 374.8359 163.6210 374.1118 164.1032 337.3906 164.5853 276.8857 165.0674 213.0015 165.5495 160.2578 166.0316 118.6553 166.5137 82.83057 166.9959 69.68604 167.4780 46.66699 167.9601 10.53223 168.4422 91.76904 168.9243 164.9678 169.4064 195.1714 169.8886 164.9805 170.3707 148.1846 170.8528 153.0425 171.3349 162.4111 171.8170 167.0317 172.2991 165.1177 172.7813 159.1636 173.2634 152.3013 173.7455 144.5273 174.2276 135.5059 174.7097 129.9585 175.1918 121.0430 175.6740 100.4097 176.1561 65.09424 176.6382 22.06592 177.1203 15.62500 177.6024 44.79004 178.0845 75.95410 178.5667 109.5688 179.0488 147.5635 179.5309 192.9463 180.0130 247.5234 180.4951 308.7939 180.9772 370.3145 181.4594 430.8623 181.9415 494.3755 182.4236 565.7422 182.9057 643.0747 183.3878 714.8237 183.8699 768.3965 184.3521 819.2334 184.8342 894.0508 185.3163 1000.056 185.7984 1119.217 186.2805 1243.707 186.7626 1373.910 187.2448 1492.909 187.7269 1589.139 188.2090 1668.285 188.6911 1736.742 189.1732 1796.436 189.6553 1844.692 190.1375 1876.689 190.6196 1890.613 191.1017 1893.567 191.5838 1888.507 192.0659 1875.402 192.5480 1853.388 193.0302 1824.501 193.5123 1785.196 193.9944 1723.956 194.4765 1629.786 194.9586 1531.872 195.4408 1440.388 195.9229 1354.235 196.4050 1272.332 196.8871 1196.557 197.3692 1125.049 197.8513 1043.337 198.3335 939.7368 198.8156 838.7090 199.2977 742.9082 199.7798 655.3823 200.2619 580.6938 200.7440 525.8979 201.2262 491.5674 201.7083 452.6938 202.1904 406.4409 202.6725 358.1699 203.1546 304.7915 203.6367 249.6260 204.1189 200.3843 204.6010 163.2573 205.0831 137.3872 205.5652 129.2988 206.0473 166.4150 206.5294 196.2285 207.0116 188.8965 207.4937 147.0869 207.9758 96.71973 208.4579 67.67236 208.9400 70.40527 209.4221 61.37451 209.9043 20.91064 210.3864 14.76270 210.8685 18.88281 211.3506 10.07959 211.8327 51.49805 212.3148 77.24902 212.7970 71.77637 213.2791 87.91357 213.7612 141.0801 214.2433 204.6431 214.7254 254.0728 215.2075 284.2930 215.6897 313.2290 216.1718 368.1226 216.6539 469.4326 217.1360 560.0229 217.6181 631.9526 218.1002 695.6807 218.5824 756.5312 219.0645 815.7793 219.5466 883.0796 220.0287 978.4043 220.5108 1113.196 220.9929 1248.162 221.4751 1375.586 221.9572 1501.174 222.4393 1631.610 222.9214 1769.406 223.4035 1914.208 223.8856 2066.429 224.3678 2224.394 224.8499 2391.221 225.3320 2575.623 225.8141 2768.364 226.2962 2950.160 226.7783 3115.426 227.2605 3273.728 227.7426 3443.280 228.2247 3621.715 228.7068 3809.186 229.1889 4014.593 229.6710 4229.439 230.1532 4433.432 230.6353 4617.908 231.1174 4787.764 231.5995 4951.341 232.0816 5107.708 232.5637 5261.329 233.0459 5415.247 233.5280 5568.813 234.0101 5722.661 234.4922 5888.058 234.9743 6037.509 235.4564 6134.725 235.9386 6171.477 236.4207 6183.682 236.9028 6193.521 237.3849 6198.903 237.8670 6185.770 238.3491 6149.875 238.8313 6088.986 239.3134 6006.566 239.7955 5901.766 240.2776 5778.733 240.7597 5634.360 241.2418 5469.769 241.7240 5307.553 242.2061 5158.049 242.6882 5013.853 243.1703 4864.926 243.6524 4707.396 244.1345 4555.826 244.6167 4427.416 245.0988 4322.335 245.5809 4216.267 246.0630 4091.796 246.5451 3969.291 247.0272 3869.482 247.5094 3797.958 247.9915 3739.196 248.4736 3675.371 248.9557 3604.930 249.4378 3550.810 249.9199 3527.364 250.4021 3520.337 250.8842 3518.643 251.3663 3520.737 251.8484 3526.872 252.3305 3539.522 252.8126 3559.883 253.2948 3576.447 253.7769 3581.374 254.2590 3583.332 254.7411 3586.467 255.2232 3590.614 255.7053 3602.583 256.1875 3634.206 256.6696 3689.333 257.1517 3739.834 257.6338 3777.948 258.1159 3807.878 258.5981 3826.882 259.0802 3833.119 259.5623 3842.717 260.0444 3881.988 260.5265 3959.007 261.0086 4018.608 261.4908 4025.354 261.9729 4021.192 262.4550 4036.147 262.9371 4077.214 263.4192 4121.104 263.9013 4141.731 264.3835 4136.999 264.8656 4119.163 265.3477 4064.651 265.8298 4013.890 266.3119 4000.486 266.7940 4031.140 267.2762 4069.151 267.7583 4069.674 268.2404 4026.401 268.7225 3978.889 269.2046 3933.023 269.6867 3885.945 270.1689 3829.529 270.6510 3763.330 271.1331 3706.907 271.6152 3693.087 272.0973 3734.217 272.5794 3748.047 273.0616 3693.546 273.5437 3626.023 274.0258 3571.042 274.5079 3532.595 274.9900 3505.745 275.4721 3486.036 275.9543 3473.927 276.4364 3466.267 276.9185 3456.175 277.4006 3454.949 277.8827 3477.421 278.3648 3522.405 278.8470 3565.890 279.3291 3579.440 279.8112 3558.137 280.2933 3541.193 280.7754 3541.272 281.2575 3539.486 281.7397 3526.654 282.2218 3502.764 282.7039 3473.351 283.1860 3441.855 283.6681 3408.078 284.1502 3375.756 284.6324 3355.333 285.1145 3328.045 285.5966 3275.338 286.0787 3203.456 286.5608 3140.659 287.0429 3117.022 287.5251 3133.524 288.0072 3139.047 288.4893 3116.681 288.9714 3101.158 289.4535 3104.852 289.9356 3127.089 290.4178 3164.383 290.8999 3217.162 291.3820 3284.952 291.8641 3355.362 292.3462 3419.581 292.8283 3494.750 293.3105 3589.384 293.7926 3700.427 294.2747 3820.729 294.7568 3950.025 295.2389 4085.689 295.7210 4210.493 296.2032 4314.250 296.6853 4420.303 297.1674 4539.404 297.6495 4668.002 298.1316 4799.382 298.6137 4935.615 299.0959 5071.255 299.5780 5187.112 300.0601 5281.464 300.5422 5355.689 301.0243 5412.264 301.5064 5451.576 301.9886 5474.071 302.4707 5481.475 302.9528 5471.010 303.4349 5435.914 303.9170 5374.883 304.3991 5291.198 304.8813 5186.436 305.3634 5061.832 305.8455 4915.637 306.3276 4743.778 306.8097 4558.054 307.2918 4375.977 307.7740 4199.862 308.2561 4018.597 308.7382 3833.505 309.2203 3639.080 309.7024 3422.933 310.1845 3174.327 310.6667 2927.093 311.1488 2727.489 311.6309 2581.173 312.1130 2436.286 312.5951 2266.632 313.0772 2096.376 313.5594 1946.162 314.0415 1821.193 314.5236 1706.709 315.0057 1588.190 315.4878 1465.591 315.9699 1356.187 316.4521 1275.440 316.9342 1200.943 317.4163 1106.466 317.8984 988.9734 318.3805 882.9922 318.8626 819.9224 319.3448 792.8530 319.8269 761.3435 320.3090 717.5193 320.7911 667.5491 321.2732 616.6191 321.7553 564.7876 322.2375 514.7720 322.7196 463.8525 323.2017 415.2698 323.6838 379.0659 324.1659 358.7031 324.6480 345.8853 325.1302 337.8474 325.6123 332.6187 326.0944 319.8633 326.5765 286.6726 327.0586 246.8770 327.5407 224.0198 328.0229 222.3208 328.5050 224.9939 328.9871 220.8347 329.4692 210.6743 329.9513 196.5823 330.4334 172.6279 330.9156 148.6907 331.3977 136.7446 331.8798 137.0542 332.3619 137.8955 332.8440 129.3489 333.3261 115.9734 333.8083 114.0205 334.2904 143.5051 334.7725 167.0020 335.2546 151.8198 335.7367 105.7847 336.2188 67.47803 336.7010 56.76978 337.1831 66.43506 337.6652 73.36206 338.1473 78.47974 338.6294 80.00244 339.1115 70.94702 339.5937 57.92529 340.0758 58.29004 340.5579 81.55249 341.0400 113.5723 341.5221 123.0889 342.0042 102.0093 342.4864 81.16797 342.9685 64.77417 343.4506 52.20874 343.9327 44.72583 344.4148 42.69458 344.8969 40.08057 345.3791 27.49658 345.8612 2.716797 346.3433 22.57544 346.8254 18.85229 347.3075 13.52100 347.7896 28.64502 348.2718 64.48145 348.7539 99.90967 349.2360 113.3247 349.7181 100.3945 350.2002 91.30493 350.6823 81.19043 351.1645 78.52856 351.6466 93.10913 352.1287 119.7373 352.6108 143.4382 353.0929 152.9258 353.5750 149.0186 354.0572 147.8809 354.5393 147.1038 355.0214 151.6567 355.5035 167.2207 355.9856 187.9768 356.4677 206.0193 356.9499 217.3987 357.4320 222.1919 357.9141 220.3228 358.3962 207.1958 358.8783 193.4270 359.3604 178.6929 359.8426 164.6619 360.3247 153.2346 360.8068 145.0400 361.2889 137.9377 361.7710 128.5935 362.2531 115.8792 362.7353 103.7578 363.2174 89.42603 363.6995 77.89624 364.1816 76.14697 364.6637 82.87549 365.1458 86.68408 365.6280 73.00220 366.1101 39.87646 366.5922 15.33057 367.0743 13.12939 367.5564 5.623535 368.0385 25.53149 368.5207 73.21533 369.0028 116.1301 369.4849 136.2581 369.9670 141.0261 370.4491 159.2910 370.9312 195.2944 371.4134 236.6448 371.8955 277.6084 372.3776 319.2805 372.8597 362.7205 373.3418 407.5840 373.8239 455.6050 374.3061 510.8096 374.7882 573.8811 375.2703 635.9375 375.7524 688.8889 376.2345 741.5093 376.7166 806.4648 377.1988 888.7209 377.6809 971.4336 378.1630 1042.714 378.6451 1104.385 379.1272 1161.890 379.6093 1212.427 380.0915 1267.063 380.5736 1345.380 381.0557 1448.955 381.5378 1547.472 382.0199 1637.851 382.5020 1715.077 382.9842 1764.702 383.4663 1782.663 383.9484 1799.079 384.4305 1842.323 384.9126 1915.789 385.3947 1992.138 385.8769 2082.984 386.3590 2167.470 386.8411 2232.250 387.3232 2277.798 387.8053 2308.321 388.2874 2324.064 388.7696 2327.178 389.2517 2336.329 389.7338 2356.245 390.2159 2375.962 390.6980 2396.408 391.1801 2413.589 391.6623 2420.859 392.1444 2415.703 392.6265 2403.373 393.1086 2395.559 393.5907 2401.753 394.0728 2395.687 394.5550 2371.904 395.0371 2342.161 395.5192 2315.286 396.0013 2292.353 396.4834 2267.370 396.9655 2233.341 397.4477 2189.184 397.9298 2140.777 398.4119 2079.662 398.8940 2023.570 399.3761 1985.096 399.8582 1956.252 400.3404 1918.214 400.8225 1855.053 401.3046 1774.047 401.7867 1709.695 402.2688 1670.634 402.7509 1633.784 403.2331 1591.381 403.7152 1544.636 404.1973 1496.902 404.6794 1450.545 405.1615 1404.808 405.6436 1357.357 406.1258 1306.679 406.6079 1253.306 407.0900 1196.604 407.5721 1142.018 408.0542 1094.201 408.5363 1053.811 409.0185 1011.295 409.5006 956.9614 409.9827 894.6567 410.4648 837.0244 410.9469 787.2788 411.4290 742.5132 411.9112 698.9546 412.3933 657.0220 412.8754 620.9834 413.3575 597.4268 413.8396 574.5239 414.3217 542.0376 414.8039 500.8374 415.2860 457.2573 415.7681 414.3682 416.2502 373.4907 416.7323 337.4434 417.2144 302.8843 417.6966 276.3960 418.1787 264.6636 418.6608 260.4121 419.1429 252.2520 419.6250 236.4214 420.1071 218.3433 420.5893 206.9688 421.0714 204.5605 421.5535 204.9453 422.0356 216.4106 422.5177 222.4912 422.9998 206.2402 423.4820 172.8027 423.9641 145.5869 424.4462 144.8716 424.9283 169.4526 425.4104 190.7939 425.8925 207.1221 426.3747 221.9062 426.8568 232.6079 427.3389 243.4351 427.8210 261.1455 428.3031 289.8799 428.7852 323.6748 429.2674 347.8306 429.7495 356.8306 430.2316 375.9146 430.7137 422.8770 431.1958 475.4268 431.6779 517.9019 432.1601 547.9658 432.6422 575.5474 433.1243 605.0562 433.6064 637.5439 434.0885 680.4819 434.5706 738.6714 435.0528 798.6992 435.5349 845.4590 436.0170 883.8701 436.4991 931.3384 436.9812 995.4922 437.4633 1068.612 437.9455 1147.243 438.4276 1230.424 438.9097 1306.893 439.3918 1368.431 439.8739 1420.268 440.3560 1481.078 440.8382 1551.513 441.3203 1628.769 441.8024 1707.634 442.2845 1794.219 442.7666 1898.702 443.2487 2022.910 443.7309 2159.629 444.2130 2298.577 444.6951 2442.596 445.1772 2577.669 445.6593 2685.996 446.1415 2802.750 446.6236 2953.173 447.1057 3128.575 447.5878 3299.403 448.0699 3441.320 448.5521 3565.104 449.0342 3729.580 449.5163 3960.916 449.9984 4194.187 450.4805 4415.344 450.9626 4632.031 451.4448 4844.818 451.9269 5053.868 452.4090 5277.915 452.8911 5538.179 453.3732 5834.939 453.8553 6154.770 454.3375 6488.165 454.8196 6853.532 455.3017 7265.312 455.7838 7717.363 456.2659 8176.680 456.7480 8618.315 457.2302 9062.771 457.7123 9532.062 458.1944 10027.14 458.6765 10577.47 459.1586 11206.07 459.6407 11909.01 460.1229 12655.82 460.6050 13445.84 461.0871 14276.41 461.5692 15150.16 462.0513 16065.71 462.5334 17018.12 463.0156 18005.25 463.4977 19044.76 463.9798 20163.62 464.4619 21380.73 464.9440 22629.69 465.4261 23882.63 465.9083 25187.63 466.3904 26569.95 466.8725 28038.00 467.3546 29579.51 467.8367 31187.95 468.3188 32866.75 468.8010 34594.38 469.2831 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