#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:37:01 +0300 (Thu, 26 Apr 2018) $ #$Revision: 508 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100008.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_8100008 loop_ _publ_author_name 'Moore, P. B.' 'Kampf, A. R.' _publ_section_title ; Beraunite: Refinement, comparative crystal chemistry, and selected bond valences ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 263 _journal_page_last 281 _journal_paper_doi 10.1524/zkri.1992.201.3-4.263 _journal_volume 201 _journal_year 1992 _chemical_compound_source 'Campanian age marls of Mullica Hill, New Jersey, USA' _chemical_formula_sum 'Fe6 H17 O27 P4' _chemical_name_mineral Beraunite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.34 _cell_angle_gamma 90 _cell_length_a 20.953 _cell_length_b 5.171 _cell_length_c 19.266 _cell_volume 2083.886 _exptl_crystal_density_diffrn 2.894 _cod_original_formula_sum 'Fe6 O27 H17 P4' _cod_database_code 9015106 _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 R060464.rod _rod_data_source.block 3500000 _rod_database.code 8100008 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 9015106 COD http://www.crystallography.net/cod/9015106.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 155.6912 0.0000000E+00 156.1733 0.1358340 156.6554 9.0330001E-03 157.1375 0.7626340 157.6196 1.908325 158.1018 4.183136 158.5839 4.971893 159.0660 3.321991 159.5481 1.268921 160.0302 0.1257320 160.5123 0.5516660 160.9945 0.2350460 161.4766 0.4680180 161.9587 1.973602 162.4408 3.250610 162.9229 4.538513 163.4050 5.496857 163.8871 5.615692 164.3693 4.721741 164.8514 3.315125 165.3335 2.599854 165.8156 2.407562 166.2977 3.138733 166.7798 5.632050 167.2620 8.947418 167.7441 11.67075 168.2262 13.17786 168.7083 13.75586 169.1904 14.07825 169.6725 13.73816 170.1547 13.87283 170.6368 15.17746 171.1189 17.38373 171.6010 19.62256 172.0831 21.64645 172.5652 23.31650 173.0474 24.45181 173.5295 24.70450 174.0116 25.07733 174.4937 26.32574 174.9758 28.44943 175.4579 30.97470 175.9401 34.22491 176.4222 37.52228 176.9043 40.05814 177.3864 41.56226 177.8685 42.60190 178.3506 43.79379 178.8328 45.08386 179.3149 46.80066 179.7970 49.35260 180.2791 52.22241 180.7612 54.94156 181.2433 57.34506 181.7255 59.58102 182.2076 62.00510 182.6897 64.82321 183.1718 67.43570 183.6539 69.90784 184.1360 72.08615 184.6181 73.70074 185.1003 74.59183 185.5824 75.00909 186.0645 75.80600 186.5466 76.80222 187.0287 78.51498 187.5108 81.80563 187.9930 85.61481 188.4751 88.49286 188.9572 89.56366 189.4393 89.25949 189.9214 89.98596 190.4035 92.99142 190.8857 95.64011 191.3678 97.48898 191.8499 98.64172 192.3320 99.23672 192.8141 99.27417 193.2962 98.88333 193.7784 99.10068 194.2605 100.5741 194.7426 101.8164 195.2247 102.4325 195.7068 102.4271 196.1889 101.7367 196.6711 100.0516 197.1532 97.75821 197.6353 96.72171 198.1174 98.23932 198.5995 99.68649 199.0816 99.54648 199.5638 97.97638 200.0459 96.02563 200.5280 94.07416 201.0101 92.25354 201.4922 90.98917 201.9743 90.87708 202.4565 90.90356 202.9386 90.15872 203.4207 89.04510 203.9028 87.74365 204.3849 85.33044 204.8670 82.30579 205.3492 80.23618 205.8313 79.82419 206.3134 79.99924 206.7955 79.49692 207.2776 78.23251 207.7597 76.68027 208.2419 74.76257 208.7240 72.77011 209.2061 71.01740 209.6882 69.64148 210.1703 68.46530 210.6524 67.14313 211.1346 65.54251 211.6167 64.16846 212.0988 63.33698 212.5809 62.71844 213.0630 61.99649 213.5451 60.96024 214.0273 59.77756 214.5094 58.65387 214.9915 57.56915 215.4736 56.58096 215.9557 55.72238 216.4378 54.93539 216.9200 54.13187 217.4021 53.27396 217.8842 52.42792 218.3663 51.84042 218.8484 52.14386 219.3305 51.77896 219.8127 50.24918 220.2948 48.14926 220.7769 46.07413 221.2590 44.29507 221.7411 42.30731 222.2232 40.99789 222.7054 38.75375 223.1875 36.90253 223.6696 35.47708 224.1517 34.46960 224.6338 34.08997 225.1159 34.43842 225.5980 35.05411 226.0802 34.58109 226.5623 31.29474 227.0444 28.96066 227.5265 28.83743 228.0086 29.53778 228.4907 29.12799 228.9729 26.74680 229.4550 23.28409 229.9371 21.09634 230.4192 20.91919 230.9013 20.76141 231.3834 20.46539 231.8656 19.98239 232.3477 19.17062 232.8298 17.93588 233.3119 16.51059 233.7940 15.43115 234.2761 14.86710 234.7583 14.15637 235.2404 12.89685 235.7225 11.41910 236.2046 10.39960 236.6867 10.18045 237.1688 10.17401 237.6510 9.147797 238.1331 6.909607 238.6152 5.065216 239.0973 4.446167 239.5794 4.581909 240.0615 4.432037 240.5437 3.617676 241.0258 2.652832 241.5079 2.260559 241.9900 2.421021 242.4721 2.608795 242.9542 2.575623 243.4364 2.406982 243.9185 2.356812 244.4006 2.565796 244.8827 2.730011 245.3648 2.627655 245.8469 2.272369 246.3290 1.580322 246.8112 0.2148130 247.2933 1.542694 247.7754 2.910980 248.2575 3.881531 248.7396 4.236023 249.2217 3.415802 249.7039 1.794403 250.1860 0.6736450 250.6681 1.138550 251.1502 2.730743 251.6323 3.806000 252.1144 4.351624 252.5966 4.205414 253.0787 2.973358 253.5608 1.069122 254.0429 0.5694270 254.5250 1.067932 255.0071 0.8636170 255.4893 1.779938 255.9714 4.537964 256.4535 7.294800 256.9356 9.375610 257.4177 10.88562 257.8998 11.94473 258.3820 12.42902 258.8641 12.58838 259.3462 13.31430 259.8283 14.79291 260.3104 16.58658 260.7925 18.48145 261.2747 20.56757 261.7568 22.98904 262.2389 25.87289 262.7210 29.06140 263.2031 32.17578 263.6852 35.40829 264.1674 38.18954 264.6495 40.29388 265.1316 41.99866 265.6137 43.47876 266.0958 44.78366 266.5779 46.12244 267.0601 48.06833 267.5422 51.18802 268.0243 53.88080 268.5064 55.58994 268.9885 57.01462 269.4706 58.78073 269.9528 61.10602 270.4349 63.72687 270.9170 66.18021 271.3991 68.51810 271.8812 70.51990 272.3633 71.93872 272.8455 73.22482 273.3276 74.81009 273.8097 76.76233 274.2918 78.70395 274.7739 79.98090 275.2560 80.01700 275.7382 80.62579 276.2202 82.34198 276.7024 84.10910 277.1845 85.09848 277.6666 85.29727 278.1487 85.46014 278.6308 86.66162 279.1129 89.68210 279.5951 91.13324 280.0772 89.84998 280.5593 88.20340 281.0414 87.37793 281.5235 87.45538 282.0056 87.95496 282.4878 88.51965 282.9699 89.28375 283.4520 89.06839 283.9341 86.95441 284.4162 84.95505 284.8983 84.04132 285.3805 83.94150 285.8626 83.78348 286.3447 82.87802 286.8268 81.21640 287.3089 79.54019 287.7910 77.52164 288.2732 75.86676 288.7553 75.03564 289.2374 74.72427 289.7195 74.43088 290.2016 73.88544 290.6837 73.05814 291.1659 71.70319 291.6480 68.99057 292.1301 66.73441 292.6122 65.32645 293.0943 64.53284 293.5764 64.13873 294.0586 64.08636 294.5407 64.14877 295.0228 63.70755 295.5049 62.11920 295.9870 60.79324 296.4691 60.03693 296.9513 59.45081 297.4334 58.57602 297.9155 57.27890 298.3976 55.88058 298.8797 54.95129 299.3618 55.02277 299.8440 54.54733 300.3261 53.04071 300.8082 51.30917 301.2903 49.82732 301.7724 48.75316 302.2545 48.23857 302.7367 48.57043 303.2188 50.14914 303.7009 50.96487 304.1830 50.92593 304.6651 50.28735 305.1472 48.80612 305.6294 46.68088 306.1115 44.61143 306.5936 43.20111 307.0757 42.54114 307.5578 42.27371 308.0399 42.94249 308.5221 43.28448 309.0042 42.77829 309.4863 41.49017 309.9684 39.51437 310.4505 36.80725 310.9326 33.64534 311.4148 31.71927 311.8969 31.75027 312.3790 31.84763 312.8611 31.89081 313.3432 31.66544 313.8253 30.74356 314.3075 28.89436 314.7896 26.50375 315.2717 24.54089 315.7538 23.14136 316.2359 21.97685 316.7180 21.16414 317.2001 20.51418 317.6823 19.84126 318.1644 19.08481 318.6465 18.27214 319.1286 17.44035 319.6107 16.60420 320.0928 15.71007 320.5750 14.37831 321.0571 13.24005 321.5392 12.97945 322.0213 13.56693 322.5034 14.23491 322.9855 14.22134 323.4677 13.42204 323.9498 12.54243 324.4319 11.22038 324.9140 10.15437 325.3961 9.797150 325.8782 10.01929 326.3604 10.38855 326.8425 10.63200 327.3246 10.74751 327.8067 10.69073 328.2888 10.41711 328.7709 10.05566 329.2531 9.665131 329.7352 9.207230 330.2173 8.585480 330.6994 7.746643 331.1815 6.789841 331.6636 5.972656 332.1458 5.631485 332.6279 5.011734 333.1100 3.485580 333.5921 1.974136 334.0742 1.712112 334.5563 2.948471 335.0385 4.441055 335.5206 4.292618 336.0027 1.451065 336.4848 0.3597720 336.9669 0.9170380 337.4490 0.7704320 337.9312 2.5986001E-02 338.4133 1.279419 338.8954 2.498566 339.3775 3.265472 339.8596 3.590576 340.3417 3.302444 340.8239 1.859100 341.3060 0.4549560 341.7881 0.4953160 342.2702 1.086121 342.7523 1.603409 343.2344 2.240341 343.7166 2.894943 344.1987 3.056030 344.6808 2.152725 345.1629 1.373062 345.6450 0.8631290 346.1271 0.5134580 346.6093 0.2256320 347.0914 4.2236000E-02 347.5735 0.3263240 348.0556 0.7348790 348.5377 1.636383 349.0198 1.957474 349.5020 1.077652 349.9841 0.1617740 350.4662 0.1089170 350.9483 0.9440310 351.4304 2.020294 351.9125 2.690460 352.3947 2.957092 352.8768 2.789780 353.3589 1.232788 353.8410 0.1916350 354.3231 0.7911220 354.8052 2.430939 355.2874 3.760941 355.7695 3.801117 356.2516 2.842743 356.7337 2.580536 357.2158 3.743637 357.6979 4.674957 358.1800 4.916809 358.6621 4.838654 359.1443 4.866470 359.6264 5.162369 360.1085 5.545532 360.5906 5.507919 361.0727 4.618195 361.5548 4.779678 362.0370 7.408264 362.5191 10.14490 363.0012 11.35918 363.4833 11.02414 363.9654 10.38576 364.4475 10.85770 364.9297 12.57841 365.4118 13.49416 365.8939 12.68874 366.3760 12.05080 366.8581 12.34700 367.3402 13.36557 367.8224 14.60008 368.3045 15.77354 368.7866 16.94240 369.2687 18.32735 369.7508 20.14189 370.2329 21.68629 370.7151 22.55125 371.1972 23.13437 371.6793 23.83185 372.1614 24.76610 372.6435 25.73053 373.1256 26.28020 373.6078 26.33908 374.0899 27.09877 374.5720 29.44617 375.0541 32.02954 375.5362 33.91504 376.0183 35.10132 376.5005 35.94293 376.9826 36.47446 377.4647 36.82141 377.9468 37.50439 378.4289 38.70886 378.9110 39.90175 379.3932 40.51500 379.8753 40.87274 380.3574 41.64557 380.8395 43.36485 381.3216 45.29301 381.8037 46.43460 382.2859 46.77499 382.7680 47.16199 383.2501 48.06441 383.7322 49.15500 384.2143 49.92123 384.6964 50.30284 385.1786 50.53667 385.6607 50.57817 386.1428 50.57068 386.6249 51.06848 387.1070 52.43018 387.5891 53.66989 388.0713 53.41200 388.5534 51.81071 389.0355 50.22742 389.5176 48.50819 389.9997 47.19722 390.4818 47.24477 390.9640 48.57909 391.4461 49.57248 391.9282 49.02705 392.4103 47.20424 392.8924 45.73598 393.3745 45.00427 393.8567 44.17281 394.3388 42.62086 394.8209 40.73486 395.3030 39.50858 395.7851 39.41672 396.2672 39.51219 396.7494 37.98866 397.2315 33.75874 397.7136 30.51015 398.1957 29.03363 398.6778 28.14046 399.1599 26.76120 399.6420 24.81238 400.1241 23.03902 400.6063 22.18269 401.0884 22.28053 401.5705 21.61195 402.0526 19.47939 402.5347 17.58641 403.0168 16.73274 403.4990 16.36409 403.9811 15.48680 404.4632 13.62122 404.9453 11.26758 405.4274 9.651810 405.9095 9.217407 406.3917 8.826584 406.8738 8.624466 407.3559 8.319366 407.8380 7.573853 408.3201 6.437622 408.8022 5.306351 409.2844 4.480713 409.7665 3.958633 410.2486 3.874008 410.7307 5.035782 411.2128 5.743744 411.6949 5.228287 412.1771 3.994186 412.6592 2.813736 413.1413 2.071487 413.6234 1.588120 414.1055 0.9626160 414.5876 0.1032260 415.0698 0.6297150 415.5519 1.148743 416.0340 1.507050 416.5161 1.879791 416.9982 2.242340 417.4803 2.087509 417.9625 0.3965610 418.4446 2.455811 418.9267 3.744675 419.4088 2.595505 419.8909 1.096893 420.3730 0.6587980 420.8552 0.8673250 421.3373 0.8848270 421.8194 0.1792600 422.3015 0.5780940 422.7836 0.3667140 423.2657 0.7968290 423.7479 1.552811 424.2300 1.050430 424.7121 0.1335450 425.1942 0.2820740 425.6763 1.783203 426.1584 2.858185 426.6406 2.142685 427.1227 0.6779630 427.6048 0.3681950 428.0869 1.586060 428.5690 3.137924 429.0511 3.919922 429.5333 3.928497 430.0154 4.277054 430.4975 5.440262 430.9796 6.501221 431.4617 6.879242 431.9438 6.737305 432.4260 6.397842 432.9081 5.936691 433.3902 5.676300 433.8723 6.461258 434.3544 9.745041 434.8365 11.63034 435.3187 10.63458 435.8008 9.093231 436.2829 9.021027 436.7650 10.55792 437.2471 12.54205 437.7292 13.94170 438.2114 14.75465 438.6935 15.21291 439.1756 14.72078 439.6577 14.53734 440.1398 15.13739 440.6219 16.15814 441.1040 17.00829 441.5862 17.43964 442.0683 17.89581 442.5504 19.39359 443.0325 22.61220 443.5146 24.78976 443.9967 24.85432 444.4789 24.51964 444.9610 24.39076 445.4431 24.60197 445.9252 25.27548 446.4073 26.71805 446.8894 28.66986 447.3716 30.06563 447.8537 30.69858 448.3358 31.29959 448.8179 32.36440 449.3000 33.48203 449.7821 34.13480 450.2643 34.13734 450.7464 34.11951 451.2285 34.67882 451.7106 35.68399 452.1927 36.44228 452.6748 36.61555 453.1570 36.85158 453.6391 38.26045 454.1212 40.51891 454.6033 41.89873 455.0854 41.32867 455.5675 40.26096 456.0497 39.84103 456.5318 39.98221 457.0139 40.38780 457.4960 41.00226 457.9781 41.76486 458.4602 42.23048 458.9424 42.21092 459.4245 42.21516 459.9066 42.48378 460.3887 42.53078 460.8708 41.89688 461.3529 40.59267 461.8351 39.12941 462.3172 37.76410 462.7993 36.41675 463.2814 35.48674 463.7635 35.37732 464.2456 35.28131 464.7278 34.89494 465.2099 34.45587 465.6920 34.44269 466.1741 34.97191 466.6562 35.54198 467.1383 35.30089 467.6205 34.01469 468.1026 32.63013 468.5847 30.51846 469.0668 28.92404 469.5489 28.95456 470.0310 30.04137 470.5132 30.60272 470.9953 29.47826 471.4774 27.35716 471.9595 26.10329 472.4416 26.02715 472.9237 25.68956 473.4059 24.10612 473.8880 22.36378 474.3701 21.65796 474.8522 22.17072 475.3343 22.41417 475.8164 20.88124 476.2986 18.42809 476.7807 17.50235 477.2628 18.59483 477.7449 20.08846 478.2270 21.12251 478.7091 21.55009 479.1913 20.96727 479.6734 18.36810 480.1555 15.81168 480.6376 14.23933 481.1197 13.56871 481.6018 13.89386 482.0839 15.33916 482.5660 16.72894 483.0482 16.28639 483.5303 13.18672 484.0124 11.26375 484.4945 11.38498 484.9766 11.79248 485.4587 11.53563 485.9409 10.79338 486.4230 10.16373 486.9051 9.983337 487.3872 10.12483 487.8693 10.24692 488.3514 10.46161 488.8336 10.42880 489.3157 9.946671 489.7978 9.391556 490.2799 9.110657 490.7620 9.043121 491.2441 8.754105 491.7263 7.565369 492.2084 5.887222 492.6905 6.037140 493.1726 9.109695 493.6547 11.37381 494.1368 10.43312 494.6190 8.320801 495.1011 7.029465 495.5832 6.961212 496.0653 7.256256 496.5474 7.438766 497.0295 7.480255 497.5117 7.236023 497.9938 6.622482 498.4759 5.969513 498.9580 5.433517 499.4401 5.070313 499.9222 5.106979 500.4044 6.340836 500.8865 7.169464 501.3686 6.271500 501.8507 4.434464 502.3328 3.359909 502.8149 3.649246 503.2971 4.461578 503.7792 4.619553 504.2613 3.933212 504.7434 3.216232 505.2255 2.277298 505.7076 1.499878 506.1898 1.200607 506.6719 1.188492 507.1540 1.054474 507.6361 0.5772710 508.1182 7.0145003E-02 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