#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:09 +0300 (Thu, 26 Apr 2018) $ #$Revision: 512 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000064.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_1000064 loop_ _publ_author_name 'Rozhdestvenskaya, I.' 'Mugnaioli, E.' 'Czank, M.' 'Depmeier, W.' 'Kolb, U.' 'Reinholdt, A.' 'Weirich, T.' _publ_section_title ; The structure of charoite, (K,Sr,Ba,Mn)15-16(Ca,Na)32[(Si70(O,OH)180)](OH,F)4.0*nH2O, solved by conventional and automated electron diffraction Note: this is polytype charoite-90 ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 159 _journal_page_last 177 _journal_paper_doi 10.1180/minmag.2010.074.1.159 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Murun massif, Yakutiya, Russia' _chemical_formula_sum 'Ba0.16 Ca12.82 F H4.18 K6.94 Mn0.18 Na3.18 O92.59 Si35 Sr0.5' _chemical_name_mineral Charoite _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 90.0 _cell_angle_gamma 90 _cell_length_a 31.96 _cell_length_b 19.64 _cell_length_c 7.09 _cell_volume 4450.353 _exptl_crystal_density_diffrn 2.553 _cod_original_formula_sum 'K6.94 Ba.16 Mn.18 Sr.5 Ca12.82 Na3.18 Si35 O92.59 F H4.18' _cod_database_code 9016708 _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 R060557.rod _rod_data_source.block 3500000 _rod_database.code 1000064 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 9016708 COD http://www.crystallography.net/cod/9016708.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 96.90680 0.0000000E+00 97.38892 8.5693002E-02 97.87103 1.525894 98.35315 3.420502 98.83527 5.240509 99.31738 7.374863 99.79950 9.803497 100.2816 11.85617 100.7637 13.56409 101.2458 15.48019 101.7280 17.04663 102.2101 18.04362 102.6922 19.13582 103.1743 21.71684 103.6564 25.89742 104.1385 30.63138 104.6207 37.02002 105.1028 43.13086 105.5849 47.28732 106.0670 50.21638 106.5491 51.49684 107.0313 50.44403 107.5134 47.08185 107.9955 42.21407 108.4776 36.08586 108.9597 28.24307 109.4418 21.08400 109.9240 15.20953 110.4061 10.25310 110.8882 6.050629 111.3703 2.524826 111.8524 0.2324070 112.3345 1.937714 112.8167 2.026505 113.2988 1.643890 113.7809 0.9282530 114.2630 0.1156310 114.7451 1.536209 115.2272 3.359406 115.7094 5.550308 116.1915 7.841492 116.6736 10.08922 117.1557 12.55861 117.6378 15.31927 118.1199 18.37920 118.6021 21.72223 119.0842 25.31332 119.5663 29.20016 120.0484 33.45045 120.5305 38.05385 121.0126 43.02344 121.4948 48.51993 121.9769 54.62141 122.4590 60.75253 122.9411 66.50113 123.4232 71.86899 123.9053 76.45032 124.3875 80.00391 124.8696 82.67142 125.3517 84.85899 125.8338 86.97450 126.3159 87.93027 126.7980 87.22444 127.2802 84.94772 127.7623 81.62720 128.2444 77.30644 128.7265 71.84956 129.2086 66.85185 129.6907 63.03006 130.1729 59.55638 130.6550 55.53020 131.1371 51.05521 131.6192 46.79276 132.1013 43.62364 132.5834 42.04636 133.0656 40.65843 133.5477 39.33487 134.0298 37.81708 134.5119 35.97485 134.9940 33.74890 135.4761 31.40652 135.9583 29.61395 136.4404 28.94215 136.9225 28.17484 137.4046 27.12207 137.8867 25.96043 138.3688 24.98114 138.8510 24.33757 139.3331 23.90410 139.8152 23.26027 140.2973 22.17519 140.7794 21.24377 141.2615 20.78310 141.7437 20.71849 142.2258 20.68959 142.7079 20.44159 143.1900 20.16524 143.6721 20.20171 144.1542 20.57307 144.6364 21.25452 145.1185 22.31183 145.6006 23.80347 146.0827 25.31279 146.5648 27.00888 147.0469 28.49632 147.5291 29.29274 148.0112 29.18149 148.4933 28.33327 148.9754 27.07866 149.4575 25.22815 149.9396 23.24510 150.4218 21.18488 150.9039 19.12306 151.3860 17.15604 151.8681 15.31825 152.3502 13.61107 152.8323 12.15167 153.3145 11.21092 153.7966 10.27493 154.2787 9.215836 154.7608 8.289917 155.2429 7.371582 155.7250 6.501373 156.2072 5.670151 156.6893 5.046600 157.1714 4.759186 157.6535 4.506485 158.1356 4.132217 158.6177 3.656342 159.0999 3.228348 159.5820 3.019745 160.0641 3.089630 160.5462 2.870148 161.0283 2.196884 161.5104 1.370529 161.9926 0.5066990 162.4747 0.3776860 162.9568 1.072723 163.4389 1.219070 163.9210 0.8434450 164.4031 0.5807950 164.8853 0.5756840 165.3674 0.7284090 165.8495 0.8747100 166.3316 0.9811250 166.8137 1.126892 167.2958 1.542053 167.7780 2.128311 168.2601 2.437561 168.7422 2.254135 169.2243 1.625854 169.7064 0.7205510 170.1885 0.5981750 170.6707 2.061340 171.1528 3.467957 171.6349 4.846725 172.1170 6.279343 172.5991 7.690109 173.0812 9.041901 173.5634 10.76224 174.0455 13.41637 174.5276 16.02162 175.0097 18.21721 175.4918 19.96959 175.9739 21.39006 176.4561 22.62814 176.9382 23.79314 177.4203 24.38339 177.9024 23.92508 178.3845 23.33018 178.8666 23.02060 179.3488 23.07741 179.8309 23.37109 180.3130 23.74036 180.7951 24.21732 181.2772 24.70612 181.7593 25.02380 182.2415 25.46230 182.7236 26.25169 183.2057 27.44055 183.6878 28.90810 184.1699 30.51274 184.6520 32.55145 185.1342 34.07019 185.6163 34.85164 186.0984 35.18748 186.5805 35.33734 187.0626 35.36987 187.5447 35.31929 188.0269 35.26866 188.5090 35.29221 188.9911 35.06059 189.4732 34.28987 189.9553 33.24556 190.4374 32.32191 190.9196 31.53596 191.4017 31.11751 191.8838 31.54231 192.3659 32.85187 192.8480 34.06256 193.3301 34.60258 193.8123 34.64677 194.2944 34.86662 194.7765 35.53032 195.2586 36.30038 195.7407 36.92381 196.2228 37.40240 196.7050 37.54558 197.1871 37.24451 197.6692 36.49974 198.1513 35.30150 198.6334 33.54788 199.1155 31.35956 199.5977 28.60239 200.0798 25.32503 200.5619 22.17885 201.0440 19.90207 201.5261 18.63902 202.0082 17.19968 202.4904 14.88124 202.9725 12.74904 203.4546 11.45499 203.9367 11.02385 204.4188 10.91278 204.9009 10.35817 205.3831 8.991226 205.8652 8.348984 206.3473 9.066620 206.8294 10.01335 207.3115 10.54572 207.7936 10.56317 208.2758 10.38528 208.7579 10.44211 209.2400 10.78421 209.7221 11.28426 210.2042 12.26181 210.6863 13.14299 211.1685 13.55250 211.6506 13.41483 212.1327 12.89940 212.6148 12.22934 213.0969 11.33333 213.5790 10.42349 214.0612 9.544678 214.5433 8.627548 215.0254 7.500397 215.5075 6.161148 215.9896 4.902985 216.4717 4.178970 216.9539 4.296036 217.4360 4.256119 217.9181 4.012405 218.4002 3.622177 218.8823 3.050949 219.3644 2.282806 219.8466 1.535446 220.3287 1.168823 220.8108 1.287567 221.2929 1.261200 221.7750 1.012939 222.2571 0.6078190 222.7393 2.3468001E-02 223.2214 0.7954250 223.7035 1.535034 224.1856 1.693604 224.6677 1.327896 225.1498 0.9944000 225.6320 0.7200470 226.1141 0.5830380 226.5962 0.8247220 227.0783 1.609756 227.5604 2.286682 228.0425 2.106262 228.5247 1.269272 229.0068 0.3429870 229.4889 0.4692080 229.9710 1.212006 230.4531 1.977325 230.9352 2.720993 231.4174 3.600357 231.8995 4.812103 232.3816 6.245071 232.8637 7.612457 233.3458 8.726959 233.8279 9.664536 234.3101 10.68925 234.7922 11.81470 235.2743 13.00868 235.7564 14.05389 236.2385 15.13136 236.7206 16.65256 237.2028 19.02673 237.6849 22.03395 238.1670 24.74315 238.6491 26.87682 239.1312 29.12439 239.6133 31.78233 240.0955 34.73288 240.5776 37.81519 241.0597 40.93192 241.5418 44.09729 242.0239 47.34598 242.5060 50.99434 242.9882 54.27388 243.4703 56.97350 243.9524 59.21352 244.4345 61.21541 244.9166 63.13402 245.3987 64.87544 245.8809 65.94295 246.3630 66.04321 246.8451 65.75029 247.3272 65.29111 247.8093 64.51517 248.2914 63.17358 248.7736 61.10831 249.2557 58.46660 249.7378 55.86018 250.2199 53.05840 250.7020 50.60004 251.1841 48.57980 251.6663 46.93152 252.1484 45.60205 252.6305 44.55792 253.1126 43.79343 253.5947 43.27469 254.0768 43.39688 254.5590 43.30240 255.0411 42.51988 255.5232 41.65660 256.0053 41.48578 256.4874 42.33080 256.9695 43.74538 257.4517 44.64908 257.9338 44.23036 258.4159 44.25888 258.8980 45.00777 259.3801 46.09509 259.8622 47.10019 260.3444 47.88025 260.8265 48.63559 261.3086 49.75381 261.7907 51.67438 262.2728 53.27776 262.7549 54.59099 263.2371 55.56775 263.7192 56.20168 264.2013 56.48767 264.6834 56.32306 265.1655 55.52864 265.6476 53.89590 266.1298 52.01237 266.6119 49.87010 267.0940 47.48355 267.5761 44.74588 268.0582 41.64818 268.5403 38.57559 269.0225 35.99683 269.5046 34.05769 269.9867 32.04160 270.4688 29.66565 270.9509 27.38261 271.4330 25.62874 271.9152 24.44531 272.3973 23.48903 272.8794 22.43309 273.3615 21.27292 273.8436 20.39365 274.3257 19.65865 274.8079 19.29977 275.2900 19.63768 275.7721 20.64673 276.2542 21.81691 276.7363 22.77293 277.2184 23.54962 277.7006 24.51559 278.1827 25.73512 278.6648 27.09294 279.1469 28.48784 279.6290 29.92564 280.1111 31.51788 280.5933 33.41307 281.0754 35.47038 281.5575 37.30434 282.0396 39.17242 282.5217 40.58371 283.0038 41.05540 283.4860 40.71649 283.9681 40.27690 284.4502 40.11160 284.9323 39.93245 285.4144 39.27542 285.8965 38.22308 286.3787 36.68631 286.8608 34.27310 287.3429 31.22511 287.8250 28.45784 288.3071 26.31482 288.7892 24.53574 289.2714 22.74336 289.7535 20.94386 290.2356 19.12836 290.7177 17.14333 291.1998 15.13165 291.6819 13.48688 292.1641 12.38586 292.6462 11.49803 293.1283 10.44566 293.6104 9.254456 294.0925 8.124222 294.5746 7.124542 295.0568 6.245026 295.5389 5.438965 296.0210 4.665161 296.5031 4.076508 296.9852 4.011108 297.4673 4.270050 297.9495 4.288437 298.4316 3.710678 298.9137 2.857193 299.3958 2.229553 299.8779 1.902588 300.3600 1.602142 300.8422 0.9345550 301.3243 0.1809920 301.8064 0.1243290 302.2885 0.2870860 302.7706 1.020493 303.2527 1.714363 303.7349 2.372849 304.2170 2.807419 304.6991 2.709625 305.1812 2.440666 305.6633 2.504341 306.1454 3.022743 306.6276 3.620819 307.1097 4.002983 307.5918 4.218742 308.0739 4.561737 308.5560 5.303116 309.0381 6.050850 309.5203 6.288147 310.0024 5.946983 310.4845 5.682556 310.9666 6.018288 311.4487 6.838829 311.9308 7.588409 312.4130 8.175224 312.8951 8.629753 313.3772 8.921394 313.8593 9.081940 314.3414 9.328697 314.8235 9.802979 315.3057 10.44125 315.7878 11.14472 316.2699 12.01198 316.7520 12.67583 317.2341 12.52996 317.7162 11.98148 318.1984 11.99976 318.6805 13.30056 319.1626 15.10088 319.6447 16.19520 320.1268 16.47020 320.6089 16.78118 321.0911 17.67546 321.5732 18.85538 322.0553 19.92470 322.5374 20.75839 323.0195 21.48148 323.5016 22.31976 323.9838 23.28986 324.4659 24.01512 324.9480 24.28375 325.4301 24.26624 325.9122 24.15565 326.3943 23.94241 326.8765 23.78104 327.3586 23.81090 327.8407 24.00244 328.3228 24.21960 328.8049 24.51961 329.2870 24.70306 329.7692 24.52003 330.2513 24.00452 330.7334 23.51226 331.2155 23.27708 331.6976 23.18325 332.1797 22.88501 332.6619 22.21658 333.1440 21.71085 333.6261 22.07001 334.1082 22.95167 334.5903 23.54393 335.0724 23.42989 335.5546 22.98217 336.0367 22.69137 336.5188 22.58284 337.0009 22.38509 337.4830 21.76112 337.9651 21.00722 338.4473 20.69630 338.9294 21.06695 339.4115 21.61167 339.8936 21.98558 340.3757 22.19721 340.8578 22.30187 341.3400 22.31663 341.8221 22.22612 342.3042 21.98187 342.7863 21.53790 343.2684 21.18857 343.7505 21.20554 344.2327 21.41860 344.7148 21.37093 345.1969 20.89026 345.6790 20.33694 346.1611 20.17034 346.6432 20.32645 347.1254 20.45927 347.6075 20.62923 348.0896 20.65567 348.5717 20.25482 349.0538 19.39009 349.5359 18.40135 350.0181 17.53011 350.5002 16.73364 350.9823 15.82418 351.4644 14.79452 351.9465 13.65223 352.4286 12.31951 352.9108 10.84739 353.3929 9.454742 353.8750 8.269569 354.3571 7.218956 354.8392 6.116127 355.3214 4.944954 355.8035 3.771347 356.2856 2.518494 356.7677 1.301292 357.2498 0.3454740 357.7319 0.2726900 358.2141 0.6911620 358.6962 1.095261 359.1783 1.498810 359.6604 1.804398 360.1425 2.004845 360.6246 2.099258 361.1068 2.065056 361.5889 1.907066 362.0710 1.698387 362.5531 1.529869 363.0352 1.343216 363.5173 0.7926940 363.9995 0.2578660 364.4816 1.398285 364.9637 2.526611 365.4458 3.605019 365.9279 4.465157 366.4100 4.945518 366.8922 5.319862 367.3743 6.530907 367.8564 9.945366 368.3385 12.21783 368.8206 12.24198 369.3027 11.19345 369.7849 10.35832 370.2670 10.10809 370.7491 10.09636 371.2312 9.873222 371.7133 9.445190 372.1954 8.722359 372.6776 7.536430 373.1597 6.227478 373.6418 4.967842 374.1239 3.774498 374.6060 2.566048 375.0881 1.224457 375.5703 0.2268220 376.0524 1.181419 376.5345 1.164650 377.0166 1.213799 377.4987 1.682777 377.9808 2.331337 378.4630 2.828026 378.9451 3.021103 379.4272 2.934456 379.9093 2.605156 380.3914 1.832695 380.8735 1.137794 381.3557 0.6050640 381.8378 0.1027300 382.3199 0.4534910 382.8020 1.084877 383.2841 1.776169 383.7662 2.500122 384.2484 3.248840 384.7305 4.102180 385.2126 5.119316 385.6947 6.193779 386.1768 7.261658 386.6589 8.364944 387.1411 9.654457 387.6232 11.30528 388.1053 13.08784 388.5874 14.10732 389.0695 13.91502 389.5516 13.78415 390.0338 14.14481 390.5159 14.61922 390.9980 14.89755 391.4801 14.89162 391.9622 14.63694 392.4443 14.03530 392.9265 13.01231 393.4086 12.37787 393.8907 12.42220 394.3728 12.73329 394.8549 13.23275 395.3370 13.82578 395.8192 14.22241 396.3013 14.09081 396.7834 13.62472 397.2655 13.52973 397.7476 13.99734 398.2297 14.33836 398.7119 13.89372 399.1940 13.19467 399.6761 12.99028 400.1582 13.63921 400.6403 14.44459 401.1224 14.65411 401.6046 14.30407 402.0867 14.00040 402.5688 13.96318 403.0509 14.00103 403.5330 13.86415 404.0151 13.54855 404.4973 13.26693 404.9794 13.09279 405.4615 13.01814 405.9436 12.98911 406.4257 12.98014 406.9078 13.18337 407.3900 13.88853 407.8721 14.97828 408.3542 15.82174 408.8363 15.99311 409.3184 16.24991 409.8005 17.31822 410.2827 18.93355 410.7648 20.13492 411.2469 20.45551 411.7290 20.21625 412.2111 20.18282 412.6932 20.72362 413.1754 20.55926 413.6575 19.01115 414.1396 16.89825 414.6217 15.01539 415.1038 13.49767 415.5859 12.10661 416.0681 10.65188 416.5502 9.136002 417.0323 7.524597 417.5144 5.571518 417.9965 3.806458 418.4786 2.533020 418.9608 1.611061 419.4429 0.6899190 419.9250 0.4229810 420.4071 1.538048 420.8892 2.109032 421.3713 1.709129 421.8535 1.285988 422.3356 0.8906020 422.8177 0.5358660 423.2998 0.3030550 423.7819 0.1463850 424.2640 0.1717380 424.7462 0.9437180 425.2283 2.213341 425.7104 3.325783 426.1925 4.144630 426.6746 4.942757 427.1567 5.657158 427.6389 6.434242 428.1210 7.548424 428.6031 9.185371 429.0852 11.00640 429.5673 12.18811 430.0494 12.42300 430.5316 13.13488 431.0137 15.14486 431.4958 17.41545 431.9779 19.31113 432.4600 20.78745 432.9421 22.14592 433.4243 23.53485 433.9064 24.94813 434.3885 26.44827 434.8706 28.18791 435.3527 29.62873 435.8348 30.08633 436.3170 30.08195 436.7991 30.53467 437.2812 31.90398 437.7633 33.50999 438.2454 34.74277 438.7275 35.65044 439.2097 36.54337 439.6918 37.50249 440.1739 38.52281 440.6560 39.52594 441.1381 40.46291 441.6202 41.67525 442.1024 43.37743 442.5845 45.33515 443.0666 47.15088 443.5487 48.83073 444.0308 50.91721 444.5129 53.89209 444.9951 57.65762 445.4772 61.33406 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