#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:41:46 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1235 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000647.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_1000647 loop_ _publ_author_name 'Cooper, M. A.' 'Hawthorne, F. C.' _publ_section_title ; The effect of differences in coordination on ordering of polyvalent cations in close-packed structures: The crystal structure of arakiite and comparison with hematolite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1471 _journal_page_last 1482 _journal_volume 37 _journal_year 1999 _chemical_compound_source R070172 _chemical_formula_sum 'Al0.74 As3 Fe1.26 H23 Mg4.23 Mn8.06 O34 Zn0.71' _chemical_name_mineral Arakiite _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 93.52 _cell_angle_gamma 90 _cell_length_a 14.236 _cell_length_b 8.206 _cell_length_c 24.225 _cell_volume 2824.640 _exptl_crystal_density_diffrn 3.467 _cod_original_cell_volume 2824.641 _cod_original_formula_sum 'Zn.71 Mn8.06 Fe1.26 Mg4.23 Al.74 As3 O34 H23' _cod_database_code 9004545 _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 R070172.rod _rod_data_source.block 3500000 _rod_database.code 1000647 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 9004545 COD http://www.crystallography.net/cod/9004545.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 171.5908 0.0000000E+00 172.0729 0.1734090 172.5550 9.0220002E-03 173.0371 0.1087680 173.5193 0.4862750 174.0014 0.4460180 174.4835 3.5831001E-02 174.9656 0.1411710 175.4477 0.1722950 175.9298 0.6381950 176.4120 0.9620780 176.8941 1.020432 177.3762 0.9076920 177.8583 0.8788410 178.3404 0.9178240 178.8225 1.082344 179.3047 1.519081 179.7868 2.031925 180.2689 2.381332 180.7510 2.436401 181.2331 2.277168 181.7152 2.261982 182.1974 2.632656 182.6795 2.872894 183.1616 2.785583 183.6437 2.518673 184.1258 2.340351 184.6079 2.414951 185.0900 2.691441 185.5722 2.837887 186.0543 2.743744 186.5364 2.667446 187.0185 2.776352 187.5006 2.998447 187.9827 3.092587 188.4649 2.868664 188.9470 2.406902 189.4291 2.114746 189.9112 2.021408 190.3933 2.055870 190.8754 2.230759 191.3576 2.535343 191.8397 2.814911 192.3218 2.968407 192.8039 3.030807 193.2860 3.093430 193.7681 3.165203 194.2503 3.240318 194.7324 3.321026 195.2145 3.412273 195.6966 3.478825 196.1787 3.463615 196.6608 3.420620 197.1430 3.407276 197.6251 3.422543 198.1072 3.493137 198.5893 3.698601 199.0714 4.119843 199.5535 4.463898 200.0357 4.505535 200.5178 4.439354 200.9999 4.518875 201.4820 4.916302 201.9641 5.458939 202.4462 5.632206 202.9284 5.167084 203.4105 4.768055 203.8926 4.698750 204.3747 4.784595 204.8568 4.815022 205.3389 4.677010 205.8211 4.394905 206.3032 4.075901 206.7853 3.628464 207.2674 3.257420 207.7495 2.988068 208.2316 2.817650 208.7138 2.767555 209.1959 2.867672 209.6780 3.076366 210.1601 3.082027 210.6422 2.539753 211.1243 2.149429 211.6065 2.157433 212.0886 2.386677 212.5707 2.529900 213.0528 2.382397 213.5349 1.983879 214.0170 1.723316 214.4992 1.582752 214.9813 1.580654 215.4634 1.871677 215.9455 2.310875 216.4276 2.587929 216.9097 2.477089 217.3919 2.038654 217.8740 1.851933 218.3561 2.084564 218.8382 2.332561 219.3203 2.408970 219.8024 2.370308 220.2845 2.401779 220.7667 2.636280 221.2488 3.027546 221.7309 3.301460 222.2130 3.283730 222.6951 3.328220 223.1772 3.692696 223.6594 4.308674 224.1415 4.850929 224.6236 5.145317 225.1057 5.213493 225.5878 5.204800 226.0699 4.979996 226.5521 4.834194 227.0342 5.056210 227.5163 5.614307 227.9984 6.086498 228.4805 6.268845 228.9626 6.248844 229.4448 6.214893 229.9269 6.185787 230.4090 6.181213 230.8911 6.262974 231.3732 6.425934 231.8553 6.608246 232.3375 6.862904 232.8196 7.048454 233.3017 7.014141 233.7838 6.688736 234.2659 6.256889 234.7480 5.930191 235.2302 5.685932 235.7123 5.465492 236.1944 5.281475 236.6765 5.112320 237.1586 4.956757 237.6407 4.824993 238.1229 4.629967 238.6050 4.175652 239.0871 3.366047 239.5692 2.808754 240.0513 2.912445 240.5334 3.212193 241.0156 3.391766 241.4977 3.354256 241.9798 3.240932 242.4619 3.279087 242.9440 3.553074 243.4261 3.764202 243.9083 3.718281 244.3904 3.622665 244.8725 3.641254 245.3546 3.813583 245.8367 4.049217 246.3188 4.254269 246.8010 4.479893 247.2831 4.544079 247.7652 4.206078 248.2473 3.855995 248.7294 3.760487 249.2115 3.944298 249.6937 4.222115 250.1758 4.337143 250.6579 4.201653 251.1400 4.141956 251.6221 4.223896 252.1042 4.322441 252.5864 4.347923 253.0685 4.302341 253.5506 4.268944 254.0327 4.377407 254.5148 4.729664 254.9969 4.885109 255.4790 4.673058 255.9612 4.437771 256.4433 4.332916 256.9254 4.378738 257.4075 4.536697 257.8896 4.796112 258.3718 5.240517 258.8539 5.393810 259.3360 5.049549 259.8181 4.660480 260.3002 4.456062 260.7823 4.432228 261.2645 4.452793 261.7466 4.390305 262.2287 4.230202 262.7108 4.093796 263.1929 3.935299 263.6750 3.835262 264.1572 3.880756 264.6393 4.032078 265.1214 4.156872 265.6035 4.148670 266.0856 4.003143 266.5677 3.837589 267.0499 3.593040 267.5320 3.388321 268.0141 3.315689 268.4962 3.332630 268.9783 3.308472 269.4604 3.146366 269.9426 2.860500 270.4247 2.642654 270.9068 2.468315 271.3889 2.367405 271.8710 2.383636 272.3531 2.484398 272.8352 2.597878 273.3174 2.688633 273.7995 2.755821 274.2816 2.792938 274.7637 2.850601 275.2458 2.831776 275.7279 2.670746 276.2101 2.412537 276.6922 2.133156 277.1743 1.848831 277.6564 1.597679 278.1385 1.514816 278.6206 1.702801 279.1028 1.830551 279.5849 1.788898 280.0670 1.628288 280.5491 1.426140 281.0312 1.202049 281.5133 0.9707220 281.9955 0.7378920 282.4776 0.4520030 282.9597 0.1721420 283.4418 0.3339080 283.9239 0.4127920 284.4060 0.4132420 284.8882 0.1008530 285.3703 0.1918410 285.8524 0.1208080 286.3345 4.2824000E-02 286.8166 0.1897280 287.2987 7.8631997E-02 287.7809 6.4110003E-02 288.2630 4.2376999E-02 288.7451 9.5531002E-02 289.2272 1.4328000E-02 289.7093 7.4211001E-02 290.1914 2.8416000E-02 290.6736 4.0633999E-02 291.1557 8.9103997E-02 291.6378 3.2889999E-02 292.1199 0.3098300 292.6020 0.1283110 293.0841 3.0251000E-02 293.5663 5.6968998E-02 294.0484 0.1861380 294.5305 0.2892950 295.0126 0.3545910 295.4947 0.3887750 295.9768 0.3718450 296.4590 0.3074070 296.9411 0.2905810 297.4232 0.4419210 297.9053 0.6690100 298.3874 0.6941450 298.8695 0.2987900 299.3517 6.5632001E-02 299.8338 3.7482999E-02 300.3159 0.5285990 300.7980 0.8468780 301.2801 0.6698490 301.7622 0.2064700 302.2444 0.1007650 302.7265 0.2414250 303.2086 0.2626570 303.6907 0.1112330 304.1728 0.1563870 304.6549 0.3328290 305.1371 0.3441660 305.6192 0.2428820 306.1013 8.7302998E-02 306.5834 0.1346970 307.0655 0.3102340 307.5476 0.3639450 308.0298 0.3377490 308.5119 0.3358920 308.9940 0.3931470 309.4761 0.4441150 309.9582 0.4068980 310.4403 0.2937620 310.9225 0.1626700 311.4046 7.4955001E-02 311.8867 0.2850910 312.3688 0.1979900 312.8509 0.2634890 313.3330 0.7480890 313.8152 0.9402120 314.2973 0.9064940 314.7794 0.8374400 315.2615 0.7624660 315.7436 0.6737590 316.2257 0.5454980 316.7079 0.3747290 317.1900 0.2342680 317.6721 0.1670990 318.1542 0.1671260 318.6363 0.2090490 319.1184 0.3085820 319.6006 0.4285130 320.0827 0.5488360 320.5648 0.6683350 321.0469 0.7793500 321.5290 0.8868520 322.0111 0.9754750 322.4933 1.028015 322.9754 1.047245 323.4575 1.025513 323.9396 0.8445930 324.4217 0.6043050 324.9038 0.6773380 325.3860 1.301689 325.8681 2.020084 326.3502 2.128414 326.8323 1.633648 327.3144 1.242905 327.7965 1.356709 328.2787 1.694347 328.7608 1.728531 329.2429 1.325180 329.7250 0.8866000 330.2071 0.8667410 330.6892 1.189388 331.1714 1.426205 331.6535 1.408989 332.1356 1.323444 332.6177 1.368484 333.0998 1.554226 333.5819 1.763275 334.0641 1.894150 334.5462 1.990669 335.0283 2.213345 335.5104 2.703094 335.9925 3.186047 336.4746 3.481014 336.9568 3.612621 337.4389 3.682495 337.9210 3.729832 338.4031 3.749035 338.8852 3.715839 339.3673 3.577930 339.8495 3.513844 340.3316 3.594856 340.8137 3.793655 341.2958 4.112843 341.7779 4.578552 342.2600 5.044350 342.7421 5.243191 343.2242 5.149208 343.7064 5.165497 344.1885 5.616402 344.6706 6.097729 345.1527 5.971924 345.6348 5.179474 346.1169 4.459370 346.5991 4.569672 347.0812 5.558990 347.5633 6.228092 348.0454 6.381733 348.5275 6.394371 349.0096 6.478550 349.4918 6.646301 349.9739 6.815113 350.4560 6.985294 350.9381 7.146671 351.4202 7.269543 351.9023 7.324455 352.3845 7.368225 352.8666 7.392250 353.3487 7.425076 353.8308 7.544815 354.3129 7.796059 354.7950 8.074539 355.2772 8.162308 355.7593 7.959457 356.2414 7.782181 356.7235 7.690742 357.2056 7.655830 357.6877 7.610100 358.1699 7.526245 358.6520 7.468704 359.1341 7.535294 359.6162 7.770737 360.0983 8.006569 360.5804 8.334293 361.0626 8.557278 361.5447 8.452713 362.0268 8.112457 362.5089 7.889626 362.9910 8.058289 363.4731 8.568619 363.9553 8.889969 364.4374 8.821854 364.9195 8.813377 365.4016 8.993988 365.8837 9.275715 366.3658 9.570667 366.8480 9.842384 367.3301 10.02988 367.8122 9.982727 368.2943 9.349644 368.7764 9.034618 369.2585 9.225353 369.7407 9.561821 370.2228 9.813374 370.7049 9.946411 371.1870 10.03386 371.6691 10.17819 372.1512 10.39808 372.6334 10.55524 373.1155 10.51575 373.5976 10.54808 374.0797 10.84332 374.5618 11.28643 375.0439 11.61295 375.5261 11.62785 376.0082 11.41867 376.4903 11.43581 376.9724 11.82448 377.4545 12.25230 377.9366 12.76168 378.4188 13.23517 378.9009 13.53442 379.3830 13.61608 379.8651 13.59167 380.3472 13.62277 380.8293 13.70608 381.3115 13.85896 381.7936 14.17429 382.2757 14.48511 382.7578 14.72521 383.2399 14.88182 383.7220 14.95508 384.2042 14.91101 384.6863 14.76186 385.1684 14.71147 385.6505 14.92631 386.1326 14.99364 386.6147 14.61237 387.0969 14.02142 387.5790 13.62234 388.0611 13.64227 388.5432 13.85726 389.0253 13.83137 389.5074 13.52418 389.9896 13.16682 390.4717 12.77698 390.9538 12.40219 391.4359 12.08059 391.9180 11.82003 392.4001 11.61910 392.8823 11.49610 393.3644 11.43986 393.8465 11.38151 394.3286 11.34414 394.8107 11.23289 395.2928 10.91465 395.7750 10.45261 396.2571 10.07294 396.7392 9.882046 397.2213 9.800827 397.7034 9.748554 398.1855 9.736965 398.6677 9.670525 399.1498 9.489063 399.6319 9.198250 400.1140 8.826248 400.5961 8.302948 401.0782 7.841530 401.5604 7.610439 402.0425 7.539696 402.5246 7.425896 403.0067 7.208603 403.4888 6.918186 403.9709 6.592949 404.4531 6.227787 404.9352 5.868320 405.4173 5.457985 405.8994 5.095112 406.3815 4.935234 406.8636 4.968594 407.3458 4.976017 407.8279 4.779907 408.3100 4.389915 408.7921 4.019360 409.2742 3.554279 409.7563 3.229511 410.2385 3.239033 410.7206 3.433411 411.2027 3.546856 411.6848 3.466412 412.1669 3.267082 412.6490 3.098751 413.1311 2.957462 413.6133 2.862675 414.0954 2.929932 414.5775 2.958668 415.0596 2.722515 415.5417 2.256851 416.0238 1.845959 416.5060 1.780552 416.9881 2.074215 417.4702 2.185097 417.9523 1.798218 418.4344 1.566536 418.9165 1.794529 419.3987 2.230450 419.8808 2.501991 420.3629 2.435493 420.8450 2.171814 421.3271 2.008495 421.8092 2.000530 422.2914 1.955608 422.7735 1.768784 423.2556 1.604187 423.7377 1.601097 424.2198 1.744534 424.7019 1.874603 425.1841 1.772667 425.6662 1.483509 426.1483 1.541840 426.6304 2.220051 427.1125 2.801910 427.5946 2.898605 428.0768 2.721443 428.5589 2.581249 429.0410 2.606129 429.5231 2.662724 430.0052 2.541782 430.4873 2.237461 430.9695 2.029007 431.4516 2.019127 431.9337 2.128151 432.4158 2.254734 432.8979 2.398640 433.3800 2.581284 433.8622 2.912724 434.3443 3.261124 434.8264 3.359859 435.3085 3.161381 435.7906 2.895058 436.2727 2.693687 436.7549 2.565033 437.2370 2.514645 437.7191 2.730179 438.2012 2.831993 438.6833 2.417728 439.1654 1.731705 439.6476 1.450981 440.1297 1.883423 440.6118 2.576645 441.0939 2.739613 441.5760 2.130772 442.0581 1.641144 442.5403 1.364128 443.0224 1.181263 443.5045 1.058014 443.9866 0.9580080 444.4687 0.7689400 444.9508 0.3740840 445.4330 0.1861650 445.9151 0.4727130 446.3972 0.2444150 446.8793 2.1111000E-02 447.3614 0.1772160 447.8435 0.3066330 448.3257 0.2949830 448.8078 0.1301040 449.2899 8.7765001E-02 449.7720 0.1988180 450.2541 0.1468580 450.7362 0.1829220 451.2184 0.4404300 451.7005 0.6625100 452.1826 0.6808780 452.6647 0.5787540 453.1468 0.5869260 453.6289 0.9021070 454.1111 1.350220 454.5932 1.406891 455.0753 0.9185030 455.5574 0.5033760 456.0395 0.4787250 456.5216 0.5478900 457.0038 0.4587400 457.4859 0.1740610 457.9680 0.1046560 458.4501 0.2204630 458.9322 0.2043420 459.4143 0.1444090 459.8965 1.1833000E-02 460.3786 5.6258999E-02 460.8607 8.4881000E-02 461.3428 0.3777920 461.8249 0.6883740 462.3070 0.9948430 462.7892 1.310543 463.2713 1.711349 463.7534 2.145489 464.2355 2.385315 464.7176 2.308311 465.1997 2.096283 465.6819 2.077332 466.1640 2.322121 466.6461 2.476341 467.1282 2.362682 467.6103 2.242783 468.0924 2.348103 468.5746 2.670357 469.0567 3.069912 469.5388 3.462826 470.0209 3.831520 470.5030 4.057728 470.9851 3.785660 471.4673 3.809109 471.9494 4.548847 472.4315 5.450592 472.9136 5.908798 473.3957 5.800323 473.8778 5.510838 474.3600 5.511982 474.8421 5.848759 475.3242 6.142788 475.8063 6.389587 476.2884 6.594173 476.7705 6.696079 477.2527 6.770645 477.7348 6.950016 478.2169 7.308418 478.6990 7.746780 479.1811 8.098743 479.6632 8.355541 480.1454 8.600201 480.6275 8.758797 481.1096 9.009956 481.5917 9.565472 482.0738 10.38738 482.5559 11.12761 483.0380 11.58421 483.5201 11.87534 484.0023 12.17659 484.4844 12.49514 484.9665 12.80135 485.4486 13.05189 485.9307 13.29472 486.4128 13.64735 486.8950 14.10731 487.3771 14.66833 487.8592 15.33323 488.3413 16.09535 488.8234 16.99991 489.3055 18.04611 489.7877 19.06073 490.2698 19.84775 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