#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:47:53 +0300 (Thu, 24 May 2018) $ #$Revision: 779 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100022.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_8100022 loop_ _publ_author_name 'Ferraris, G.' 'Gula, A.' 'Ivaldi, G.' 'Nespolo, M.' 'Raade, G.' _publ_section_title ; Crystal structure of kristiansenite: a case of class IIB twinning by metric merohedry Locality: amazonite pegmatite, Heftetjern, Tordal, Telemark, Norway ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 442 _journal_page_last 448 _journal_volume 216 _journal_year 2001 _chemical_compound_source R090022 _chemical_formula_sum 'Ca4 Fe0.41 H2 O28 Sc1.52 Si8 Sn2.07' _chemical_name_mineral Kristiansenite _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C 1' _cell_angle_alpha 90.01 _cell_angle_beta 109.10 _cell_angle_gamma 90.00 _cell_length_a 10.028 _cell_length_b 8.408 _cell_length_c 13.339 _cell_volume 1062.768 _exptl_crystal_density_diffrn 3.662 _cod_original_formula_sum 'Ca4 Sn2.07 Fe.41 Sc1.52 Si8 O28 H2' _cod_database_code 9011523 _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 R090022.rod _rod_data_source.block 3500000 _rod_database.code 8100022 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 9011523 COD http://www.crystallography.net/cod/9011523.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 144.9231 0.0000000E+00 145.4053 19.35059 145.8874 29.09058 146.3695 3.247803 146.8516 11.40063 147.3337 9.587158 147.8158 11.05957 148.2980 36.69824 148.7801 62.83252 149.2622 93.18164 149.7443 134.0657 150.2264 185.6443 150.7085 247.6543 151.1907 318.5129 151.6728 400.7073 152.1549 489.4648 152.6370 585.8240 153.1191 688.8826 153.6012 793.5540 154.0834 914.0933 154.5655 1024.360 155.0476 1115.693 155.5297 1189.514 156.0118 1238.112 156.4939 1260.701 156.9761 1258.030 157.4582 1230.183 157.9403 1158.622 158.4224 1074.287 158.9045 994.5874 159.3866 919.4421 159.8688 854.1221 160.3509 797.3958 160.8330 750.6702 161.3151 721.1858 161.7972 715.1924 162.2793 725.2654 162.7615 745.7295 163.2436 776.2847 163.7257 815.4775 164.2078 864.1748 164.6899 921.7944 165.1720 984.7224 165.6541 1049.730 166.1363 1119.570 166.6184 1196.965 167.1005 1284.594 167.5826 1378.372 168.0647 1474.939 168.5468 1574.700 169.0290 1684.080 169.5111 1804.248 169.9932 1936.905 170.4753 2085.018 170.9574 2250.257 171.4395 2428.925 171.9217 2620.622 172.4038 2825.278 172.8859 3039.473 173.3680 3266.000 173.8501 3498.997 174.3322 3732.487 174.8144 3976.799 175.2965 4216.350 175.7786 4434.716 176.2607 4635.141 176.7428 4794.822 177.2249 4906.268 177.7071 4962.176 178.1892 4947.213 178.6713 4834.053 179.1534 4650.872 179.6355 4432.647 180.1176 4174.977 180.5998 3911.658 181.0819 3660.655 181.5640 3428.126 182.0461 3227.189 182.5282 3068.634 183.0103 2947.044 183.4925 2853.356 183.9746 2788.328 184.4567 2748.530 184.9388 2734.582 185.4209 2744.436 185.9030 2766.410 186.3852 2797.412 186.8673 2836.317 187.3494 2881.653 187.8315 2934.434 188.3136 2989.664 188.7957 3045.259 189.2779 3100.313 189.7600 3148.155 190.2421 3185.121 190.7242 3211.544 191.2063 3228.334 191.6884 3233.650 192.1706 3233.533 192.6527 3236.268 193.1348 3241.752 193.6169 3250.095 194.0990 3262.458 194.5811 3278.387 195.0633 3294.131 195.5454 3310.554 196.0275 3324.590 196.5096 3335.749 196.9917 3345.962 197.4738 3334.255 197.9560 3294.546 198.4381 3227.500 198.9202 3117.388 199.4023 2959.624 199.8844 2764.775 200.3665 2549.826 200.8487 2310.455 201.3308 2071.345 201.8129 1840.745 202.2950 1617.597 202.7771 1410.904 203.2592 1226.106 203.7414 1062.589 204.2235 916.7141 204.7056 789.4746 205.1877 681.0015 205.6698 592.6323 206.1519 525.3071 206.6341 470.6123 207.1162 429.5254 207.5983 401.6550 208.0804 389.3467 208.5625 396.4937 209.0446 407.3772 209.5268 414.5486 210.0089 417.1860 210.4910 418.0601 210.9731 416.3455 211.4552 412.9629 211.9373 410.1899 212.4195 407.4226 212.9016 406.7146 213.3837 407.6963 213.8658 408.1350 214.3479 416.6516 214.8300 434.8062 215.3121 459.6892 215.7943 484.4473 216.2764 507.0127 216.7585 533.4368 217.2406 568.2336 217.7227 613.8828 218.2048 660.9932 218.6870 709.4326 219.1691 759.0913 219.6512 810.5300 220.1333 862.6921 220.6154 918.8704 221.0975 982.0898 221.5797 1053.719 222.0618 1126.853 222.5439 1203.158 223.0260 1280.116 223.5081 1354.960 223.9902 1429.951 224.4724 1498.388 224.9545 1556.844 225.4366 1607.503 225.9187 1645.016 226.4008 1669.452 226.8829 1681.142 227.3651 1680.469 227.8472 1664.778 228.3293 1641.009 228.8114 1611.426 229.2935 1575.718 229.7757 1535.293 230.2578 1490.395 230.7399 1440.971 231.2220 1385.678 231.7041 1322.623 232.1862 1257.100 232.6684 1191.370 233.1505 1126.959 233.6326 1056.933 234.1147 979.4939 234.5968 897.2510 235.0789 816.1138 235.5611 735.0908 236.0432 657.1399 236.5253 581.7358 237.0074 509.1382 237.4895 442.5229 237.9716 382.0686 238.4538 327.5166 238.9359 278.6995 239.4180 235.4736 239.9001 197.3855 240.3822 164.2595 240.8643 136.5984 241.3465 113.0161 241.8286 93.42139 242.3107 77.93799 242.7928 67.16431 243.2749 63.32056 243.7570 60.27441 244.2392 56.18481 244.7213 50.56104 245.2034 46.66943 245.6855 44.50220 246.1676 44.03906 246.6497 45.06689 247.1319 46.62573 247.6140 51.59521 248.0961 61.27368 248.5782 76.22729 249.0603 91.31323 249.5424 105.9280 250.0246 121.4304 250.5067 139.5745 250.9888 161.1501 251.4709 183.8960 251.9530 207.5891 252.4351 232.4441 252.9173 256.8779 253.3994 281.2537 253.8815 305.0107 254.3636 327.9873 254.8457 350.9929 255.3278 370.7107 255.8100 386.4956 256.2921 398.3521 256.7742 407.0486 257.2563 413.7720 257.7384 415.7390 258.2205 410.6504 258.7026 398.0759 259.1848 379.6243 259.6669 356.1533 260.1490 327.2285 260.6311 289.6765 261.1132 239.5620 261.5953 187.5498 262.0775 142.6018 262.5596 106.7466 263.0417 70.63330 263.5238 31.70801 264.0059 8.397461 264.4880 43.57910 264.9702 72.82837 265.4523 98.79956 265.9344 123.4067 266.4165 147.8069 266.8986 167.6865 267.3807 182.7666 267.8629 193.2900 268.3450 200.0525 268.8271 202.7256 269.3092 202.6108 269.7913 201.1755 270.2734 199.3474 270.7556 191.0652 271.2377 175.2700 271.7198 153.2437 272.2019 127.3989 272.6840 97.08472 273.1661 64.80688 273.6483 32.01587 274.1304 0.8637700 274.6125 37.12476 275.0946 77.03418 275.5767 119.6572 276.0588 163.3438 276.5410 207.7102 277.0231 254.0808 277.5052 302.6541 277.9873 353.5820 278.4694 403.7695 278.9515 452.9719 279.4337 501.6418 279.9158 550.9575 280.3979 600.9438 280.8800 649.2439 281.3621 693.7141 281.8442 734.9329 282.3264 775.8645 282.8085 816.0127 283.2906 857.8767 283.7727 906.1851 284.2548 961.0942 284.7369 1013.073 285.2191 1059.555 285.7012 1100.871 286.1833 1139.352 286.6654 1174.816 287.1475 1208.840 287.6296 1243.072 288.1118 1277.349 288.5939 1308.675 289.0760 1335.824 289.5581 1359.858 290.0402 1384.887 290.5223 1411.074 291.0045 1434.189 291.4866 1452.929 291.9687 1466.548 292.4508 1471.519 292.9329 1466.995 293.4150 1453.893 293.8972 1433.878 294.3793 1406.856 294.8614 1370.831 295.3435 1323.179 295.8256 1265.779 296.3077 1203.866 296.7899 1138.757 297.2720 1069.134 297.7541 990.9014 298.2362 906.5476 298.7183 825.3218 299.2004 752.1807 299.6826 686.0557 300.1647 622.7969 300.6468 562.1462 301.1289 506.5508 301.6110 457.2190 302.0931 414.5774 302.5753 378.2207 303.0574 349.4270 303.5395 326.5310 304.0216 308.8298 304.5037 296.1589 304.9858 286.2764 305.4680 277.2383 305.9501 269.6948 306.4322 264.8044 306.9143 263.8916 307.3964 265.1318 307.8785 266.7661 308.3607 268.9260 308.8428 272.4133 309.3249 278.4702 309.8070 285.9124 310.2891 293.2859 310.7712 299.7244 311.2534 306.5493 311.7355 314.2085 312.2176 322.8394 312.6997 333.0222 313.1818 345.8408 313.6639 359.7380 314.1461 373.0566 314.6282 383.7729 315.1103 397.3933 315.5924 415.8979 316.0745 439.2012 316.5566 467.4438 317.0388 502.3479 317.5209 540.8291 318.0030 581.4722 318.4851 624.0229 318.9672 669.1101 319.4493 718.1702 319.9315 769.4248 320.4136 821.1404 320.8957 869.2388 321.3778 920.5125 321.8599 978.2576 322.3420 1042.378 322.8242 1104.644 323.3063 1163.287 323.7884 1219.512 324.2705 1274.291 324.7526 1324.330 325.2347 1377.844 325.7169 1435.911 326.1990 1499.016 326.6811 1564.717 327.1632 1637.500 327.6453 1709.983 328.1274 1777.988 328.6096 1834.352 329.0917 1896.723 329.5738 1968.569 330.0559 2046.978 330.5380 2123.547 331.0201 2198.009 331.5023 2271.733 331.9844 2344.798 332.4665 2413.186 332.9486 2486.442 333.4307 2566.646 333.9128 2650.594 334.3950 2731.316 334.8771 2808.303 335.3592 2885.305 335.8413 2963.155 336.3234 3042.543 336.8055 3119.677 337.2877 3192.670 337.7698 3264.066 338.2519 3337.748 338.7340 3413.729 339.2161 3489.629 339.6982 3565.477 340.1803 3640.716 340.6624 3709.126 341.1446 3770.905 341.6267 3825.879 342.1088 3875.600 342.5909 3919.726 343.0730 3954.246 343.5551 3978.825 344.0373 3992.858 344.5194 3995.466 345.0015 3986.457 345.4836 3963.516 345.9657 3920.938 346.4478 3862.281 346.9300 3803.693 347.4121 3745.334 347.8942 3688.525 348.3763 3632.290 348.8584 3577.721 349.3405 3529.016 349.8227 3486.469 350.3048 3451.923 350.7869 3429.261 351.2690 3418.603 351.7511 3418.613 352.2332 3429.475 352.7154 3450.245 353.1975 3479.067 353.6796 3516.738 354.1617 3560.693 354.6438 3606.799 355.1259 3655.866 355.6081 3712.351 356.0902 3780.853 356.5723 3857.994 357.0544 3940.709 357.5365 4027.824 358.0186 4119.225 358.5008 4212.574 358.9829 4309.839 359.4650 4415.366 359.9471 4536.577 360.4292 4662.689 360.9113 4787.281 361.3935 4908.219 361.8756 5030.846 362.3577 5159.117 362.8398 5289.620 363.3219 5418.487 363.8040 5555.379 364.2862 5680.322 364.7683 5789.298 365.2504 5882.358 365.7325 5955.048 366.2146 6007.775 366.6967 6040.106 367.1789 6051.780 367.6610 6055.826 368.1431 6023.677 368.6252 5951.097 369.1073 5839.804 369.5894 5699.196 370.0716 5519.200 370.5537 5319.015 371.0358 5101.500 371.5179 4860.835 372.0000 4618.713 372.4821 4374.248 372.9643 4131.194 373.4464 3894.612 373.9285 3665.018 374.4106 3444.502 374.8927 3230.895 375.3748 3023.632 375.8570 2833.215 376.3391 2659.599 376.8212 2499.393 377.3033 2348.848 377.7854 2209.546 378.2675 2074.274 378.7497 1940.334 379.2318 1810.316 379.7139 1686.342 380.1960 1569.436 380.6781 1459.421 381.1602 1359.700 381.6424 1268.852 382.1245 1177.496 382.6066 1083.890 383.0887 992.1721 383.5708 904.9526 384.0529 823.0481 384.5351 746.1016 385.0172 675.6047 385.4993 610.4875 385.9814 546.5032 386.4635 484.2344 386.9456 424.0911 387.4278 365.5786 387.9099 310.4897 388.3920 261.3123 388.8741 220.4014 389.3562 183.1904 389.8383 145.1855 390.3205 106.9380 390.8026 71.19336 391.2847 39.33838 391.7668 10.57129 392.2489 15.68433 392.7310 39.04541 393.2132 61.61377 393.6953 85.93481 394.1774 109.2766 394.6595 128.4878 395.1416 141.0398 395.6237 150.5295 396.1059 157.9167 396.5880 163.2441 397.0701 166.6357 397.5522 168.7827 398.0343 168.4873 398.5164 165.0291 398.9986 158.3083 399.4807 148.3909 399.9628 134.4634 400.4449 117.4014 400.9270 99.15796 401.4091 80.57837 401.8913 59.96997 402.3734 36.68604 402.8555 10.47095 403.3376 16.92065 403.8197 44.73633 404.3018 74.63110 404.7840 108.2944 405.2661 145.9834 405.7482 187.1082 406.2303 232.5596 406.7124 281.2351 407.1945 330.6482 407.6767 380.8237 408.1588 431.4006 408.6409 481.1206 409.1230 530.1111 409.6051 583.6650 410.0872 642.6499 410.5694 706.0671 411.0515 773.1355 411.5336 843.4761 412.0157 912.8672 412.4978 977.4055 412.9799 1040.473 413.4621 1110.326 413.9442 1187.465 414.4263 1264.731 414.9084 1335.681 415.3905 1403.684 415.8727 1476.034 416.3548 1557.469 416.8369 1639.497 417.3190 1713.522 417.8011 1782.139 418.2832 1853.728 418.7654 1933.157 419.2475 2015.721 419.7296 2096.485 420.2117 2175.000 420.6938 2256.274 421.1759 2342.344 421.6581 2431.810 422.1402 2524.370 422.6223 2622.861 423.1044 2720.269 423.5865 2816.006 424.0686 2909.032 424.5508 2995.678 425.0329 3080.956 425.5150 3154.488 425.9971 3211.855 426.4792 3252.547 426.9613 3278.364 427.4435 3290.033 427.9256 3286.277 428.4077 3264.292 428.8898 3220.307 429.3719 3165.525 429.8540 3100.981 430.3362 3027.449 430.8183 2949.990 431.3004 2867.171 431.7825 2785.729 432.2646 2710.881 432.7467 2642.876 433.2289 2578.749 433.7110 2518.638 434.1931 2463.284 434.6752 2415.033 435.1573 2373.626 435.6394 2336.527 436.1216 2301.250 436.6036 2269.417 437.0858 2246.421 437.5679 2232.382 438.0500 2221.277 438.5321 2207.375 439.0142 2192.892 439.4963 2181.416 439.9785 2173.343 440.4606 2169.631 440.9427 2173.270 441.4248 2184.225 441.9069 2199.227 442.3890 2217.836 442.8712 2238.656 443.3533 2260.518 443.8354 2282.890 444.3175 2307.952 444.7996 2336.188 445.2817 2366.330 445.7639 2397.071 446.2460 2430.048 446.7281 2460.579 447.2102 2485.953 447.6923 2506.719 448.1744 2528.300 448.6566 2553.694 449.1387 2576.123 449.6208 2592.264 450.1029 2600.995 450.5850 2607.484 451.0671 2612.088 451.5493 2614.085 452.0314 2611.737 452.5135 2603.937 452.9956 2598.437 453.4777 2599.141 453.9598 2603.559 454.4420 2600.240 454.9241 2588.675 455.4062 2574.343 455.8883 2560.308 456.3704 2546.951 456.8525 2537.052 457.3347 2532.709 457.8168 2525.356 458.2989 2503.583 458.7810 2469.780 459.2631 2430.903 459.7452 2389.044 460.2274 2344.257 460.7095 2297.399 461.1916 2247.998 461.6737 2194.813 462.1558 2136.634 462.6379 2073.849 463.1201 2005.676 463.6022 1927.618 464.0843 1852.587 464.5664 1785.385 465.0485 1723.899 465.5306 1665.416 466.0128 1608.720 466.4949 1555.437 466.9770 1505.887 467.4591 1460.093 467.9412 1420.103 468.4233 1384.784 468.9055 1355.899 469.3876 1334.516 469.8697 1323.131 470.3518 1314.003 470.8339 1306.882 471.3160 1302.059 471.7982 1300.826 472.2803 1304.442 472.7624 1306.671 473.2445 1304.660 473.7266 1299.358 474.2087 1297.393 474.6909 1299.294 475.1730 1299.609 475.6551 1292.631 476.1372 1279.762 476.6193 1266.581 477.1014 1253.544 477.5836 1241.596 478.0657 1232.194 478.5478 1224.880 479.0299 1218.467 479.5120 1211.597 479.9941 1205.864 480.4763 1200.089 480.9584 1195.144 481.4405 1199.275 481.9226 1217.886 482.4047 1246.978 482.8868 1283.679 483.3690 1327.400 483.8511 1377.887 484.3332 1438.517 484.8153 1504.985 485.2974 1571.661 485.7795 1633.625 486.2617 1699.226 486.7438 1773.156 487.2259 1855.406 487.7080 1930.136 488.1901 2004.102 488.6722 2062.776 489.1544 2100.420 489.6365 2119.809 490.1186 2106.269 490.6007 2058.219 491.0828 1978.609 491.5649 1866.756 492.0471 1722.868 492.5292 1561.434 493.0113 1381.649 493.4934 1192.396 493.9755 1010.972 494.4576 838.9849 494.9398 678.9934 495.4219 533.9492 495.9040 402.7463 496.3861 289.5918 496.8682 194.0337 497.3503 111.3140 497.8325 37.34912 498.3146 27.13745 498.7967 82.50317 499.2788 126.7551 499.7609 163.0945 500.2430 191.4414 500.7252 212.5530 501.2073 230.3682 501.6894 249.6965 502.1715 262.7112 502.6536 265.1030 503.1357 253.5378 503.6179 239.3855 504.1000 224.1724 504.5821 205.8354 505.0642 182.3220 505.5463 153.2712 506.0284 120.1848 506.5106 83.90820 506.9927 43.79028 507.4748 2.556152 507.9569 55.40991 508.4390 112.9771 508.9211 174.4019 509.4033 239.7161 509.8854 309.6091 510.3675 384.1890 510.8496 462.2969 511.3317 542.6187 511.8138 625.9209 512.2960 712.3633 512.7781 803.6960 513.2602 898.2017 513.7423 994.6345 514.2244 1093.160 514.7065 1194.154 515.1887 1299.878 515.6708 1406.974 516.1529 1513.630 516.6350 1620.045 517.1171 1722.085 517.5992 1814.701 518.0814 1903.746 518.5635 1992.870 519.0456 2084.863 519.5277 2173.232 520.0098 2252.838 520.4919 2330.128 520.9741 2414.089 521.4562 2503.319 521.9383 2600.164 522.4204 2705.234 522.9025 2818.261 523.3846 2938.322 523.8668 3064.927 524.3489 3197.357 524.8310 3335.748 525.3131 3480.798 525.7952 3632.939 526.2773 3793.159 526.7595 3959.558 527.2416 4128.982 527.7237 4300.918 528.2058 4476.881 528.6879 4653.358 529.1700 4836.295 529.6522 5030.569 530.1343 5234.675 530.6164 5450.326 531.0985 5681.680 531.5806 5920.229 532.0627 6157.330 532.5449 6390.967 533.0270 6634.474 533.5091 6894.773 533.9912 7162.494 534.4733 7427.362 534.9554 7693.298 535.4376 7956.014 535.9197 8218.923 536.4018 8475.216 536.8839 8705.466 537.3660 8908.910 537.8481 9093.647 538.3303 9266.787 538.8124 9423.892 539.2945 9545.358 539.7766 9630.446 540.2587 9686.262 540.7408 9719.120 541.2230 9727.240 541.7051 9702.979 542.1872 9645.946 542.6693 9557.396 543.1514 9433.420 543.6335 9279.214 544.1157 9101.076 544.5978 8901.888 545.0799 8678.906 545.5620 8428.041 546.0441 8153.373 546.5262 7864.941 547.0084 7552.905 547.4905 7241.425 547.9726 6931.980 548.4547 6625.601 548.9368 6332.556 549.4189 6050.003 549.9011 5783.432 550.3832 5536.791 550.8653 5315.104 551.3474 5099.587 551.8295 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