#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:54:33 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1009 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000466.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_1000466 loop_ _publ_author_name 'Weber, S. U.' 'Grodzicki, M.' 'Lottermoser, W.' 'Redhammer, G. J.' 'Tippelt, G.' 'Ponahlo, J.' 'Amthauer, G.' _publ_section_title ; 57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and electronic structure calculations on natural alexandrite Locality: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia Note: changed O1(z) from .788822 to .78822 ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 507 _journal_page_last 515 _journal_paper_doi 10.1007/s00269-007-0166-6 _journal_volume 34 _journal_year 2007 _chemical_compound_source R100130 _chemical_formula_sum 'Al1.98 Be Cr0.02 O4' _chemical_name_mineral Chrysoberyl _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.4082 _cell_length_b 5.4790 _cell_length_c 4.4288 _cell_volume 228.294 _exptl_crystal_density_diffrn 3.709 _cod_original_formula_sum 'Al1.98 Cr.02 Be O4' _cod_database_code 9010926 _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 R100130.rod _rod_data_source.block 3500000 _rod_database.code 1000466 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 9010926 COD http://www.crystallography.net/cod/9010926.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 150.8177 0.0000000E+00 151.2998 0.6795140 151.7819 1.165455 152.2640 0.9330670 152.7462 2.5511000E-02 153.2283 0.2648830 153.7104 0.4484560 154.1925 1.470053 154.6746 2.609715 155.1567 4.120678 155.6389 5.210859 156.1210 5.605110 156.6031 5.496368 157.0852 5.379574 157.5673 5.226078 158.0495 5.170822 158.5316 5.266712 159.0137 5.393875 159.4958 5.855553 159.9779 7.361992 160.4600 9.416847 160.9422 10.40147 161.4243 8.420948 161.9064 5.961475 162.3885 4.748547 162.8706 6.404301 163.3527 7.941071 163.8349 8.051350 164.3170 6.949303 164.7991 5.660034 165.2812 3.792309 165.7633 2.329491 166.2454 2.196594 166.7276 5.055851 167.2097 8.065182 167.6918 9.365639 168.1739 9.137592 168.6560 8.999821 169.1381 9.984436 169.6203 11.54960 170.1024 12.72935 170.5845 13.77836 171.0666 14.50888 171.5487 14.35965 172.0309 13.40838 172.5130 12.65628 172.9951 13.17868 173.4772 14.29285 173.9593 14.93480 174.4414 14.19091 174.9236 13.04527 175.4057 12.66373 175.8878 13.05199 176.3699 13.47150 176.8520 13.28832 177.3341 12.67937 177.8163 12.02441 178.2984 11.34850 178.7805 10.76954 179.2626 10.56891 179.7447 10.78250 180.2268 10.99126 180.7090 10.77309 181.1911 10.20711 181.6732 9.527283 182.1553 8.470455 182.6374 7.420528 183.1195 7.404007 183.6017 8.575050 184.0838 10.00754 184.5659 10.76961 185.0480 10.90962 185.5301 10.69216 186.0123 9.938778 186.4944 8.895264 186.9765 8.420609 187.4586 8.611916 187.9407 9.090160 188.4228 9.364338 188.9050 9.448860 189.3871 9.506130 189.8692 9.618935 190.3513 9.772621 190.8334 9.877037 191.3155 9.899200 191.7977 9.943050 192.2798 10.29799 192.7619 10.96426 193.2440 11.40356 193.7261 11.28198 194.2082 10.64004 194.6904 9.810577 195.1725 8.641376 195.6546 7.610550 196.1367 8.040882 196.6188 10.08496 197.1009 11.61835 197.5831 11.00132 198.0652 8.243385 198.5473 6.782776 199.0294 7.096127 199.5115 8.374046 199.9937 8.959122 200.4758 8.749359 200.9579 8.463043 201.4400 8.514435 201.9221 8.946247 202.4042 9.267014 202.8864 9.417294 203.3685 9.496407 203.8506 9.838478 204.3327 10.55745 204.8148 11.05220 205.2969 10.84523 205.7791 9.791790 206.2612 9.200409 206.7433 9.253014 207.2254 9.709755 207.7075 9.946491 208.1896 9.947292 208.6718 9.712399 209.1539 9.269413 209.6360 8.540855 210.1181 8.011261 210.6002 7.736309 211.0823 7.652790 211.5645 7.616531 212.0466 7.602840 212.5287 7.672218 213.0108 7.936115 213.4929 8.542480 213.9750 8.749512 214.4572 8.382229 214.9393 7.646187 215.4214 7.094170 215.9035 6.663933 216.3856 6.541786 216.8678 6.940937 217.3499 8.151501 217.8320 8.919613 218.3141 9.023792 218.7962 8.690281 219.2783 8.695034 219.7605 9.342323 220.2426 9.772846 220.7247 9.422455 221.2068 7.805580 221.6889 6.708576 222.1710 6.370327 222.6532 6.585117 223.1353 6.694466 223.6174 6.628815 224.0995 6.565807 224.5816 6.643723 225.0637 7.061806 225.5459 7.083096 226.0280 6.475525 226.5101 5.503513 226.9922 5.051907 227.4743 5.289356 227.9564 5.634781 228.4386 5.822159 228.9207 5.769577 229.4028 5.742756 229.8849 5.735950 230.3670 5.758923 230.8492 5.872589 231.3313 6.224941 231.8134 6.442120 232.2955 6.285301 232.7776 5.395584 233.2597 5.003345 233.7419 5.358925 234.2240 6.150040 234.7061 6.496246 235.1882 6.011223 235.6703 5.678341 236.1524 5.972343 236.6346 7.238480 237.1167 8.353790 237.5988 9.270382 238.0809 10.05764 238.5630 10.92654 239.0451 12.07565 239.5273 12.99395 240.0094 13.38954 240.4915 12.88375 240.9736 12.92273 241.4557 13.91354 241.9378 15.24626 242.4200 15.61733 242.9021 14.51733 243.3842 13.21965 243.8663 12.20130 244.3484 11.57909 244.8306 10.89520 245.3127 10.20446 245.7948 9.430260 246.2769 8.418659 246.7590 7.098598 247.2411 5.674599 247.7233 4.096115 248.2054 2.110443 248.6875 0.9505000 249.1696 0.9214590 249.6517 1.557178 250.1338 2.097286 250.6160 2.754368 251.0981 2.931496 251.5802 2.215645 252.0623 0.2479170 252.5444 0.6819150 253.0265 0.1562960 253.5087 1.066441 253.9908 1.941429 254.4729 2.465446 254.9550 2.577988 255.4371 2.103275 255.9192 0.9355770 256.4014 0.1711160 256.8835 0.2272570 257.3656 0.2947040 257.8477 2.7892999E-02 258.3298 0.8582760 258.8120 1.428841 259.2941 1.358517 259.7762 0.5937610 260.2583 2.0416001E-02 260.7404 0.5165900 261.2225 0.6778600 261.7047 9.1480002E-02 262.1868 2.386940 262.6689 4.069618 263.1510 4.645229 263.6331 4.123104 264.1152 3.393642 264.5974 2.216648 265.0795 1.078423 265.5616 0.4083670 266.0437 0.2885060 266.5258 0.3476980 267.0079 0.5697440 267.4901 0.9283290 267.9722 1.162079 268.4543 1.186203 268.9364 1.264954 269.4185 1.769386 269.9006 2.948204 270.3828 3.392090 270.8649 2.551357 271.3470 0.8441310 271.8291 0.4101490 272.3112 1.681168 272.7933 3.081985 273.2755 3.357166 273.7576 2.317760 274.2397 1.475407 274.7218 1.013371 275.2039 0.8591230 275.6860 0.8795430 276.1682 1.159924 276.6503 1.295925 277.1324 0.8888020 277.6145 0.1272240 278.0966 0.7149310 278.5787 0.6976780 279.0609 0.3232880 279.5430 0.1445810 280.0251 0.1981350 280.5072 0.2172780 280.9893 4.9259000E-02 281.4715 0.3039360 281.9536 0.7723080 282.4357 1.468464 282.9178 2.055202 283.3999 1.673782 283.8820 0.2465590 284.3642 0.7680590 284.8463 0.3268550 285.3284 1.392986 285.8105 2.183884 286.2926 1.861664 286.7747 1.174240 287.2569 1.288761 287.7390 2.163834 288.2211 2.704273 288.7032 2.148254 289.1853 0.8456380 289.6674 0.5118870 290.1496 1.269764 290.6317 2.175354 291.1138 2.023777 291.5959 0.9733700 292.0780 0.1272660 292.5602 0.1293180 293.0423 4.9522001E-02 293.5244 0.3885770 294.0065 0.8984450 294.4886 1.284290 294.9707 1.121471 295.4529 0.5761340 295.9350 0.2816850 296.4171 0.5546150 296.8992 1.020412 297.3813 0.9441760 297.8634 0.3691480 298.3456 0.2280350 298.8277 0.5468600 299.3098 0.6157190 299.7919 0.4444200 300.2740 6.5044001E-02 300.7561 0.6337360 301.2383 0.8188740 301.7204 0.7023540 302.2025 0.6420520 302.6846 1.039021 303.1667 1.585220 303.6488 1.781967 304.1310 1.477146 304.6131 1.049866 305.0952 0.9066510 305.5773 0.9488260 306.0594 0.9099880 306.5415 0.2821690 307.0237 0.3175930 307.5058 2.0382000E-02 307.9879 1.551945 308.4700 2.807243 308.9521 2.392731 309.4343 0.9614370 309.9164 0.3352700 310.3985 1.360310 310.8806 1.826939 311.3627 1.170567 311.8448 0.6507490 312.3270 2.071625 312.8091 1.655800 313.2912 0.4730610 313.7733 0.2129330 314.2554 0.6396790 314.7375 1.585735 315.2197 1.818562 315.7018 1.417007 316.1839 1.032497 316.6660 0.9849850 317.1481 1.066299 317.6302 1.110428 318.1124 1.109203 318.5945 1.017662 319.0766 0.8263470 319.5587 0.5562480 320.0408 0.2044180 320.5229 0.7267840 321.0051 1.389099 321.4872 1.196701 321.9693 0.6582150 322.4514 2.010296 322.9335 2.104042 323.4156 1.428009 323.8978 0.9237060 324.3799 0.7711300 324.8620 0.8002590 325.3441 0.9639890 325.8262 1.272499 326.3083 1.668213 326.7905 2.466415 327.2726 3.248535 327.7547 3.490997 328.2368 2.141010 328.7189 1.336971 329.2010 1.798916 329.6832 3.711605 330.1653 4.764183 330.6474 4.210945 331.1295 3.334167 331.6116 3.179142 332.0938 4.164627 332.5759 5.229259 333.0580 6.389706 333.5401 7.582932 334.0222 8.167675 334.5043 7.592472 334.9865 7.175087 335.4686 7.865570 335.9507 10.37217 336.4328 11.96401 336.9149 12.23164 337.3970 11.65025 337.8792 11.40467 338.3613 11.42701 338.8434 11.96895 339.3255 13.34241 339.8076 15.72916 340.2898 17.47938 340.7719 18.37780 341.2540 19.03878 341.7361 20.52878 342.2182 22.89125 342.7003 25.05891 343.1825 26.16594 343.6646 26.58547 344.1467 29.12243 344.6288 34.08740 345.1109 39.70691 345.5930 44.28418 346.0752 47.91477 346.5573 51.66807 347.0394 55.68843 347.5215 59.92169 348.0036 64.82675 348.4857 70.40062 348.9679 75.66211 349.4500 81.18688 349.9321 85.95680 350.4142 86.75645 350.8963 82.62415 351.3784 75.59307 351.8606 67.17062 352.3427 57.84387 352.8248 49.30837 353.3069 42.39671 353.7890 37.04075 354.2711 33.24621 354.7533 31.02785 355.2354 29.62844 355.7175 28.63458 356.1996 27.96873 356.6817 27.54159 357.1638 27.61705 357.6460 27.77757 358.1281 27.27543 358.6102 26.23687 359.0923 26.23557 359.5744 29.24763 360.0565 33.15607 360.5387 35.94590 361.0208 36.01241 361.5029 36.21079 361.9850 37.72070 362.4671 40.34328 362.9492 43.46480 363.4314 46.94320 363.9135 50.81085 364.3956 55.09544 364.8777 59.86044 365.3598 64.92175 365.8419 70.54926 366.3241 76.35418 366.8062 81.75106 367.2883 86.25050 367.7704 90.70190 368.2526 95.93810 368.7347 102.5368 369.2168 106.4682 369.6989 107.0127 370.1810 105.3069 370.6631 102.3871 371.1453 98.83543 371.6274 93.05717 372.1095 84.00476 372.5916 72.22694 373.0737 61.88862 373.5558 53.12360 374.0380 45.46413 374.5201 38.50510 375.0022 32.13430 375.4843 27.14752 375.9664 23.92579 376.4485 21.79335 376.9307 19.27670 377.4128 16.21726 377.8949 13.50415 378.3770 11.49743 378.8591 10.19455 379.3412 9.268631 379.8234 8.871052 380.3055 8.646133 380.7876 8.249081 381.2697 7.696651 381.7518 7.350376 382.2339 7.379837 382.7161 7.624062 383.1982 7.772743 383.6803 7.822090 384.1624 7.670673 384.6445 6.980106 385.1266 6.038826 385.6088 5.653095 386.0909 6.075394 386.5730 6.658371 387.0551 6.575661 387.5372 6.023304 388.0193 5.562023 388.5015 5.411671 388.9836 5.543213 389.4657 5.975235 389.9478 6.713573 390.4299 7.571884 390.9120 8.288105 391.3942 9.094051 391.8763 10.26719 392.3584 12.09911 392.8405 14.13461 393.3226 16.12907 393.8047 18.12244 394.2869 20.29689 394.7690 22.79870 395.2511 25.45233 395.7332 28.32547 396.2154 32.17976 396.6975 34.66696 397.1796 35.40371 397.6617 34.46063 398.1438 31.99312 398.6259 26.76981 399.1081 21.24048 399.5902 15.69763 400.0723 9.918259 400.5544 5.713013 401.0365 3.827705 401.5186 2.955936 402.0008 2.084820 402.4829 1.204723 402.9650 0.3011740 403.4471 0.8195950 403.9292 1.966930 404.4113 2.198257 404.8935 1.119675 405.3756 3.6270000E-02 405.8577 0.3638990 406.3398 1.3689999E-03 406.8219 0.5424040 407.3040 1.388874 407.7862 2.173210 408.2683 2.339600 408.7504 1.875282 409.2325 1.188107 409.7146 0.2026520 410.1967 0.8509180 410.6789 0.9927670 411.1610 0.1798320 411.6431 0.4078290 412.1252 0.9120940 412.6073 3.317867 413.0894 4.290417 413.5716 2.956501 414.0537 0.8451580 414.5358 0.3463210 415.0179 0.7781220 415.5000 1.009457 415.9821 1.517597 416.4643 1.883133 416.9464 1.523449 417.4285 0.3524890 417.9106 0.8165320 418.3927 1.507912 418.8748 1.883286 419.3570 2.121902 419.8391 2.137997 420.3212 2.175529 420.8033 2.547207 421.2854 3.105427 421.7675 3.172462 422.2497 1.756657 422.7318 0.3825530 423.2139 1.0826000E-02 423.6960 1.573830 424.1781 2.327065 424.6602 1.260040 425.1424 0.5943220 425.6245 1.726597 426.1066 1.869732 426.5887 1.591171 427.0709 0.8142430 427.5530 0.4602200 428.0351 1.247437 428.5172 1.349171 428.9993 1.245396 429.4814 1.209892 429.9636 1.160660 430.4457 1.540447 430.9278 2.524044 431.4099 3.817997 431.8920 4.686413 432.3741 5.054340 432.8563 5.653748 433.3384 7.155899 433.8205 9.313427 434.3026 10.17973 434.7847 9.626316 435.2668 8.859535 435.7490 9.129547 436.2311 10.22205 436.7132 11.34104 437.1953 12.17773 437.6774 13.08997 438.1595 14.51985 438.6417 16.44710 439.1238 18.78898 439.6059 21.62580 440.0880 24.78528 440.5701 27.98022 441.0522 31.12401 441.5344 34.82201 442.0165 39.62300 442.4986 45.14011 442.9807 50.87849 443.4628 56.71182 443.9449 62.69991 444.4271 69.47956 444.9092 76.70407 445.3913 82.47897 445.8734 87.37263 446.3555 89.77834 446.8376 88.71365 447.3198 82.92374 447.8019 75.89181 448.2840 66.30708 448.7661 56.19231 449.2482 48.39455 449.7303 43.72666 450.2125 40.11668 450.6946 37.09142 451.1767 34.68103 451.6588 33.34779 452.1409 32.91624 452.6230 33.93418 453.1052 37.14792 453.5873 42.76131 454.0694 48.09491 454.5515 52.66152 455.0337 57.42353 455.5158 63.75547 455.9979 71.68634 456.4800 80.80502 456.9621 91.09534 457.4442 102.4931 457.9264 115.9416 458.4085 131.2649 458.8906 145.1876 459.3727 157.6998 459.8548 166.2906 460.3369 166.2963 460.8191 155.5152 461.3012 138.7832 461.7833 116.0770 462.2654 90.46992 462.7475 68.40275 463.2296 52.06493 463.7118 40.16232 464.1939 33.02226 464.6760 30.61311 465.1581 28.62580 465.6402 25.53599 466.1223 22.54432 466.6045 20.54781 467.0866 19.97248 467.5687 20.05929 468.0508 20.88041 468.5329 22.25745 469.0150 23.88886 469.4972 25.72873 469.9793 27.86543 470.4614 30.28513 470.9435 32.99908 471.4256 35.60683 471.9077 37.71682 472.3899 40.47361 472.8720 45.11571 473.3541 51.86947 473.8362 58.70320 474.3183 65.31392 474.8004 72.06052 475.2826 80.16167 475.7647 89.41489 476.2468 97.58470 476.7289 103.6074 477.2110 107.7534 477.6931 111.2164 478.1753 114.0176 478.6574 113.6111 479.1395 106.6233 479.6216 95.44678 480.1037 83.28343 480.5858 69.92355 481.0680 57.61447 481.5501 47.92646 482.0322 40.37877 482.5143 34.07856 482.9964 28.79868 483.4786 24.49831 483.9607 21.42652 484.4428 19.70255 484.9249 18.30547 485.4070 17.11102 485.8892 16.08662 486.3713 15.23534 486.8534 14.60781 487.3355 14.07739 487.8176 13.60900 488.2997 13.24751 488.7819 13.10031 489.2640 13.24751 489.7461 13.42007 490.2282 13.47892 490.7103 13.44702 491.1924 13.74175 491.6746 14.40249 492.1567 15.22899 492.6388 16.14345 493.1209 17.12182 493.6030 17.73331 494.0851 17.76232 494.5673 17.87479 495.0494 18.99397 495.5315 21.01320 496.0136 23.50165 496.4957 26.39055 496.9778 29.57639 497.4600 32.97035 497.9421 36.58437 498.4242 40.63216 498.9063 45.40012 499.3884 50.59335 499.8705 56.10947 500.3527 62.08112 500.8348 67.88104 501.3169 74.08447 501.7990 79.66662 502.2811 83.20204 502.7632 85.89893 503.2454 84.88398 503.7275 78.02829 504.2096 65.99045 504.6917 55.24548 505.1738 45.68955 505.6559 37.71848 506.1381 31.74525 506.6202 28.02700 507.1023 25.32637 507.5844 23.75919 508.0665 23.00145 508.5486 22.72663 509.0308 22.93954 509.5129 23.48744 509.9950 24.34314 510.4771 25.52608 510.9592 27.19801 511.4413 29.26658 511.9235 31.32957 512.4056 32.91365 512.8877 34.47324 513.3698 36.73923 513.8519 39.78672 514.3340 43.20078 514.8162 46.48556 515.2983 50.08066 515.7804 54.47127 516.2625 59.74467 516.7446 65.78878 517.2267 73.02703 517.7089 81.07397 518.1910 88.81994 518.6731 94.64359 519.1552 101.3739 519.6373 110.4821 520.1194 122.3698 520.6016 132.9203 521.0837 141.0655 521.5658 148.9642 522.0479 158.8327 522.5300 172.2861 523.0121 181.4067 523.4943 185.6643 523.9764 185.4232 524.4585 181.0482 524.9406 172.6821 525.4227 160.6658 525.9048 143.8256 526.3870 123.9958 526.8691 104.3144 527.3513 84.89759 527.8334 68.08418 528.3155 55.67462 528.7976 46.59204 529.2797 39.41576 529.7618 34.13709 530.2440 29.79675 530.7261 25.93263 531.2082 22.47065 531.6903 19.38812 532.1724 16.35722 532.6545 14.03864 533.1367 12.88957 533.6188 12.63239 534.1009 12.22949 534.5830 11.24969 535.0651 10.38197 535.5472 9.877327 536.0294 9.778923 536.5115 9.711334 536.9936 9.689583 537.4757 9.678497 537.9578 9.657631 538.4399 9.632263 538.9221 9.537331 539.4042 9.317673 539.8863 9.107620 540.3684 9.248184 540.8505 9.697853 541.3326 9.946289 541.8148 9.593910 542.2969 9.028084 542.7790 9.006210 543.2611 9.467758 543.7432 9.923714 544.2253 10.08316 544.7075 10.04780 545.1896 9.901260 545.6717 9.642044 546.1538 9.347641 546.6359 9.234268 547.1180 9.030739 547.6002 8.449623 548.0823 6.396957 548.5644 5.143623 549.0465 5.729286 549.5286 7.433846 550.0107 8.141975 550.4929 7.221649 550.9750 6.249321 551.4571 5.720093 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