#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:30:14 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1143 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000564.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_1000564 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 '2 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 R060376.rod _rod_data_source.block 3500000 _rod_database.code 1000564 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 101.7280 0.0000000E+00 102.2101 0.1886980 102.6922 8.8729998E-03 103.1743 0.1258390 103.6564 0.6158220 104.1385 1.437569 104.6207 2.833130 105.1028 4.456375 105.5849 5.649391 106.0670 6.361237 106.5491 7.013649 107.0313 6.983612 107.5134 6.112907 107.9955 4.993340 108.4776 3.960991 108.9597 3.034302 109.4418 2.176712 109.9240 1.255028 110.4061 0.4497220 110.8882 8.1177004E-02 111.3703 0.2766490 111.8524 0.1808930 112.3345 0.1111910 112.8167 0.7942120 113.2988 1.424370 113.7809 1.930061 114.2630 2.345573 114.7451 2.721252 115.2272 3.086189 115.7094 3.440620 116.1915 3.753143 116.6736 3.862503 117.1557 4.090652 117.6378 4.540253 118.1199 5.207329 118.6021 6.063866 119.0842 7.137985 119.5663 8.452805 120.0484 9.574615 120.5305 10.33717 121.0126 10.97553 121.4948 11.68608 121.9769 12.49374 122.4590 13.34666 122.9411 14.30334 123.4232 15.30599 123.9053 16.06222 124.3875 16.24609 124.8696 16.09181 125.3517 16.29208 125.8338 17.17198 126.3159 18.08143 126.7980 18.56600 127.2802 18.67445 127.7623 18.64703 128.2444 18.60710 128.7265 18.54634 129.2086 18.67489 129.6907 19.33427 130.1729 19.94734 130.6550 20.20309 131.1371 20.08368 131.6192 19.82388 132.1013 19.81644 132.5834 20.51582 133.0656 20.52400 133.5477 19.32904 134.0298 17.86693 134.5119 16.92776 134.9940 16.66105 135.4761 16.78525 135.9583 16.70750 136.4404 15.88659 136.9225 15.52480 137.4046 15.81652 137.8867 16.50456 138.3688 17.24933 138.8510 18.08025 139.3331 18.85907 139.8152 19.02717 140.2973 18.49529 140.7794 17.72816 141.2615 16.84198 141.7437 15.84918 142.2258 14.80423 142.7079 13.64184 143.1900 12.51233 143.6721 11.68291 144.1542 11.26143 144.6364 11.02480 145.1185 10.78376 145.6006 10.54046 146.0827 10.27952 146.5648 9.975151 147.0469 9.652710 147.5291 9.327759 148.0112 8.988083 148.4933 8.667717 148.9754 8.488060 149.4575 8.661949 149.9396 8.583611 150.4218 7.879677 150.9039 6.892326 151.3860 6.070541 151.8681 5.681099 152.3502 5.683510 152.8323 5.744736 153.3145 6.099045 153.7966 6.274902 154.2787 6.049919 154.7608 5.566742 155.2429 5.098129 155.7250 4.850075 156.2072 4.832199 156.6893 4.923737 157.1714 5.282448 157.6535 5.584160 158.1356 5.659042 158.6177 5.531006 159.0999 5.355064 159.5820 5.343399 160.0641 5.441437 160.5462 5.498047 161.0283 5.563431 161.5104 5.564850 161.9926 5.415459 162.4747 5.106972 162.9568 4.751755 163.4389 4.463585 163.9210 4.238487 164.4031 4.033218 164.8853 4.022392 165.3674 3.978897 165.8495 3.457497 166.3316 2.222015 166.8137 0.9848940 167.2958 0.5083160 167.7780 0.6172100 168.2601 0.7427440 168.7422 0.6148990 169.2243 0.2813800 169.7064 5.9113000E-02 170.1885 0.3971180 170.6707 0.7133410 171.1528 0.9954530 171.6349 1.249001 172.1170 1.495323 172.5991 1.827179 173.0812 2.261833 173.5634 2.413918 174.0455 2.016693 174.5276 1.504211 175.0097 1.007950 175.4918 0.5520550 175.9739 0.1302800 176.4561 0.2542650 176.9382 0.5886840 177.4203 0.9369430 177.9024 1.326286 178.3845 1.705879 178.8666 2.002220 179.3488 2.229614 179.8309 2.495049 180.3130 2.935776 180.7951 3.571663 181.2772 4.379379 181.7593 5.459244 182.2415 6.618881 182.7236 7.798996 183.2057 8.958954 183.6878 9.960320 184.1699 10.57774 184.6520 10.58006 185.1342 10.60812 185.6163 10.78722 186.0984 10.94787 186.5805 10.85199 187.0626 10.41543 187.5447 9.874382 188.0269 9.668121 188.5090 9.892212 188.9911 9.996445 189.4732 9.757141 189.9553 9.334641 190.4374 9.014206 190.9196 8.889030 191.4017 8.857567 191.8838 8.704971 192.3659 8.392532 192.8480 8.301933 193.3301 8.822655 193.8123 9.759338 194.2944 10.36671 194.7765 10.30389 195.2586 10.02113 195.7407 10.02122 196.2228 10.30939 196.7050 10.62938 197.1871 10.75656 197.6692 10.70460 198.1513 10.78691 198.6334 11.24972 199.1155 11.70728 199.5977 11.84346 200.0798 11.65723 200.5619 11.45541 201.0440 11.54385 201.5261 11.96150 202.0082 12.41872 202.4904 12.90979 202.9725 13.41565 203.4546 13.99873 203.9367 14.63542 204.4188 15.17087 204.9009 15.33842 205.3831 14.92489 205.8652 14.80558 206.3473 15.21086 206.8294 15.73762 207.3115 16.16350 207.7936 16.45022 208.2758 16.70092 208.7579 17.08179 209.2400 17.76514 209.7221 18.17928 210.2042 18.22036 210.6863 18.11866 211.1685 18.03264 211.6506 17.99171 212.1327 17.91525 212.6148 17.67735 213.0969 17.17702 213.5790 16.71383 214.0612 16.37405 214.5433 16.02019 215.0254 15.45145 215.5075 14.64869 215.9896 13.87427 216.4717 13.51827 216.9539 13.78186 217.4360 14.03971 217.9181 14.41936 218.4002 14.72260 218.8823 14.62312 219.3644 14.03801 219.8466 13.45000 220.3287 13.61080 220.8108 14.69398 221.2929 15.49574 221.7750 15.66979 222.2571 15.57491 222.7393 15.63513 223.2214 15.90366 223.7035 16.19792 224.1856 16.28967 224.6677 16.18794 225.1498 16.12147 225.6320 16.23341 226.1141 16.41602 226.5962 16.45953 227.0783 16.28047 227.5604 16.07170 228.0425 16.08361 228.5247 16.25652 229.0068 16.34310 229.4889 16.14661 229.9710 15.80696 230.4531 15.64037 230.9352 15.71391 231.4174 15.89043 231.8995 16.09372 232.3816 16.33768 232.8637 16.64468 233.3458 17.09341 233.8279 17.61645 234.3101 17.97929 234.7922 18.04913 235.2743 18.13485 235.7564 18.41788 236.2385 18.84011 236.7206 19.28955 237.2028 19.67019 237.6849 20.02318 238.1670 20.54009 238.6491 21.28368 239.1312 22.11774 239.6133 23.00034 240.0955 23.91676 240.5776 24.87486 241.0597 25.91409 241.5418 26.98698 242.0239 27.83463 242.5060 28.34671 242.9882 28.76401 243.4703 29.14172 243.9524 29.48694 244.4345 29.81560 244.9166 30.14592 245.3987 30.45618 245.8809 30.64992 246.3630 30.84278 246.8451 30.72665 247.3272 30.10313 247.8093 29.19480 248.2914 28.29613 248.7736 27.57200 249.2557 26.94668 249.7378 26.10742 250.2199 24.61765 250.7020 23.46360 251.1841 23.01740 251.6663 22.89100 252.1484 22.63217 252.6305 22.01920 253.1126 21.15980 253.5947 20.37240 254.0768 19.65168 254.5590 19.03638 255.0411 18.60811 255.5232 18.25336 256.0053 17.90048 256.4874 17.51826 256.9695 17.01665 257.4517 16.17899 257.9338 14.52078 258.4159 13.08362 258.8980 11.87585 259.3801 10.88797 259.8622 10.18024 260.3444 9.764877 260.8265 9.440437 261.3086 8.810349 261.7907 7.319397 262.2728 6.427040 262.7549 6.655426 263.2371 7.241196 263.7192 7.313736 264.2013 6.658218 264.6834 5.901886 265.1655 6.060127 265.6476 7.866570 266.1298 8.758904 266.6119 8.077553 267.0940 6.802414 267.5761 5.786629 268.0582 5.202042 268.5403 4.813385 269.0225 4.358673 269.5046 3.817329 269.9867 3.302948 270.4688 2.809139 270.9509 2.350922 271.4330 1.947903 271.9152 1.601574 272.3973 1.282589 272.8794 0.9586560 273.3615 0.6304930 273.8436 0.3733370 274.3257 0.2184600 274.8079 0.1115070 275.2900 1.7982000E-02 275.7721 6.5773003E-02 276.2542 0.1385080 276.7363 0.2128110 277.2184 0.2741810 277.7006 0.2612690 278.1827 6.0683999E-02 278.6648 0.2698590 279.1469 0.1692500 279.6290 1.143894 280.1111 1.720188 280.5933 1.138508 281.0754 0.2180600 281.5575 0.9282070 282.0396 0.5643810 282.5217 8.3622001E-02 283.0038 4.2079999E-03 283.4860 0.2739750 283.9681 0.8233800 284.4502 1.768318 284.9323 2.816643 285.4144 3.365856 285.8965 3.258995 286.3787 3.068569 286.8608 3.027775 287.3429 3.142059 287.8250 3.463242 288.3071 4.095924 288.7892 4.827057 289.2714 5.320877 289.7535 5.546047 290.2356 5.813255 290.7177 6.374981 291.1998 7.092449 291.6819 7.564732 292.1641 7.615421 292.6462 7.575428 293.1283 7.845116 293.6104 8.383705 294.0925 8.885941 294.5746 9.282345 295.0568 9.551464 295.5389 9.582954 296.0210 9.272476 296.5031 9.005962 296.9852 9.273590 297.4673 9.881622 297.9495 10.29087 298.4316 10.29027 298.9137 10.07413 299.3958 9.974480 299.8779 10.03341 300.3600 10.02301 300.8422 9.616859 301.3243 9.082962 301.8064 8.906662 302.2885 9.297157 302.7706 9.919521 303.2527 10.46983 303.7349 10.95417 304.2170 11.29567 304.6991 11.44100 305.1812 11.44091 305.6633 11.28884 306.1454 10.83259 306.6276 10.57561 307.1097 11.16072 307.5918 12.52947 308.0739 13.61604 308.5560 13.87669 309.0381 13.83627 309.5203 14.12489 310.0024 14.80662 310.4845 15.52424 310.9666 16.11717 311.4487 16.56579 311.9308 16.71576 312.4130 16.36844 312.8951 15.95309 313.3772 15.88290 313.8593 16.11232 314.3414 16.37358 314.8235 16.58228 315.3057 16.68791 315.7878 16.74944 316.2699 16.78354 316.7520 16.75994 317.2341 16.65024 317.7162 16.47234 318.1984 16.24997 318.6805 16.02488 319.1626 15.73380 319.6447 15.24586 320.1268 14.49262 320.6089 13.91714 321.0911 13.98464 321.5732 14.31294 322.0553 14.38790 322.5374 14.03958 323.0195 13.59792 323.5016 13.37627 323.9838 13.34298 324.4659 13.21300 324.9480 12.85564 325.4301 12.39703 325.9122 11.97592 326.3943 11.58504 326.8765 11.28954 327.3586 11.16371 327.8407 11.18414 328.3228 11.23972 328.8049 11.36005 329.2870 11.42712 329.7692 11.27543 330.2513 10.92818 330.7334 10.65002 331.2155 10.61976 331.6976 10.74612 332.1797 10.84468 332.6619 10.92818 333.1440 10.89300 333.6261 10.51838 334.1082 9.947128 334.5903 9.523209 335.0724 9.451118 335.5546 9.535046 336.0367 9.522980 336.5188 9.401119 337.0009 9.282566 337.4830 9.203426 337.9651 9.154373 338.4473 9.163326 338.9294 9.239162 339.4115 9.335911 339.8936 9.485710 340.3757 9.669033 340.8578 9.724464 341.3400 9.548180 341.8221 9.255135 342.3042 9.009068 342.7863 8.799423 343.2684 8.672459 343.7505 8.751755 344.2327 8.926998 344.7148 8.934231 345.1969 8.711956 345.6790 8.328003 346.1611 7.706062 346.6432 6.896336 347.1254 6.365017 347.6075 6.557346 348.0896 6.936306 348.5717 6.798084 349.0538 6.069744 349.5359 5.202713 350.0181 4.463631 350.5002 3.858231 350.9823 3.358849 351.4644 3.062931 351.9465 2.791664 352.4286 2.446926 352.9108 2.029999 353.3929 1.491016 353.8750 0.6982500 354.3571 0.1138380 354.8392 0.3088990 355.3214 0.4519200 355.8035 0.9791830 356.2856 0.6275900 356.7677 0.2036090 357.2498 0.7830120 357.7319 0.8844950 358.2141 0.8050770 358.6962 0.9897460 359.1783 1.517483 359.6604 1.804333 360.1425 1.648037 360.6246 1.307636 361.1068 0.9615250 361.5889 0.6432760 362.0710 0.4348680 362.5531 0.4286540 363.0352 0.6228330 363.5173 0.7388800 363.9995 0.7452770 364.4816 0.7144620 364.9637 0.7147750 365.4458 0.7076990 365.9279 0.5838360 366.4100 0.2772370 366.8922 0.1626970 367.3743 0.5762290 367.8564 1.025799 368.3385 1.365303 368.8206 1.493504 369.3027 1.536770 369.7849 1.728909 370.2670 2.115330 370.7491 2.369686 371.2312 1.964035 371.7133 0.4541050 372.1954 0.3119240 372.6776 0.1622200 373.1597 0.9013400 373.6418 1.463501 374.1239 1.755608 374.6060 1.728622 375.0881 1.284233 375.5703 0.4474680 376.0524 3.1605002E-02 376.5345 0.5606190 377.0166 0.8994370 377.4987 0.6117780 377.9808 2.2366000E-02 378.4630 0.3651350 378.9451 0.3176610 379.4272 2.4906000E-02 379.9093 4.4525001E-02 380.3914 0.4143830 380.8735 0.5760040 381.3557 0.2302700 381.8378 0.2601280 382.3199 0.6659970 382.8020 0.9368020 383.2841 1.112034 383.7662 1.207878 384.2484 1.195129 384.7305 1.310024 385.2126 1.725784 385.6947 2.106483 386.1768 2.275421 386.6589 2.331821 387.1411 2.508083 387.6232 2.980545 388.1053 3.619099 388.5874 3.915306 389.0695 3.595760 389.5516 3.450745 390.0338 3.863632 390.5159 4.398361 390.9980 4.651054 391.4801 4.510658 391.9622 4.171711 392.4443 3.808800 392.9265 3.402298 393.4086 3.172390 393.8907 3.284889 394.3728 3.460438 394.8549 3.573013 395.3370 3.614265 395.8192 3.586723 396.3013 3.446373 396.7834 3.239052 397.2655 3.132866 397.7476 3.173214 398.2297 3.197159 398.7119 3.075577 399.1940 2.899193 399.6761 2.771107 400.1582 2.693943 400.6403 2.722809 401.1224 2.994240 401.6046 3.489326 402.0867 3.842072 402.5688 3.889187 403.0509 3.802757 403.5330 3.736561 404.0151 3.683064 404.4973 3.814629 404.9794 4.387177 405.4615 5.143047 405.9436 5.587120 406.4257 5.627018 406.9078 5.628582 407.3900 5.888889 407.8721 6.369762 408.3542 6.839054 408.8363 7.296421 409.3184 7.723965 409.8005 8.034027 410.2827 8.286263 410.7648 8.724361 411.2469 9.511341 411.7290 10.42763 412.2111 10.94304 412.6932 11.03004 413.1754 10.96849 413.6575 10.59352 414.1396 10.13793 414.6217 9.819839 415.1038 9.675835 415.5859 9.626198 416.0681 9.597855 416.5502 9.587704 417.0323 9.376221 417.5144 8.820652 417.9965 8.299934 418.4786 8.000317 418.9608 7.848736 419.4429 7.639576 419.9250 7.249115 420.4071 6.823280 420.8892 6.804642 421.3713 7.583950 421.8535 8.216145 422.3356 8.553196 422.8177 8.831097 423.2998 9.183914 423.7819 9.665188 424.2640 10.32127 424.7462 11.25437 425.2283 12.48769 425.7104 13.41835 426.1925 13.72112 426.6746 14.05569 427.1567 14.57947 427.6389 15.26570 428.1210 16.06714 428.6031 16.97418 429.0852 17.93694 429.5673 18.87695 430.0494 19.81263 430.5316 20.59378 431.0137 21.00584 431.4958 21.30553 431.9779 21.65685 432.4600 22.06637 432.9421 22.41393 433.4243 22.55270 433.9064 22.53296 434.3885 22.66818 434.8706 23.06199 435.3527 23.36443 435.8348 23.28553 436.3170 22.95255 436.7991 22.60729 437.2812 22.33794 437.7633 22.04493 438.2454 21.63986 438.7275 21.13471 439.2097 20.53498 439.6918 19.85745 440.1739 19.02600 440.6560 17.83243 441.1381 16.21368 441.6202 14.92212 442.1024 14.28991 442.5845 14.02705 443.0666 13.87479 443.5487 13.79130 444.0308 13.70692 444.5129 13.55683 444.9951 13.35728 445.4772 13.25295 445.9593 13.29250 446.4414 13.35574 446.9235 13.41689 447.4056 13.47625 447.8878 13.51430 448.3699 13.52674 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