#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:01:11 +0300 (Thu, 24 May 2018) $ #$Revision: 872 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000356.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_1000356 loop_ _publ_author_name 'Hazen, R. M.' 'Finger, L. W.' 'Mariathasan, J. W. E.' _publ_section_title ; High-pressure crystal chemistry of scheelite-type tungstates and molybdates Note: P = 0.0001 GPa, in air ; _journal_name_full 'Journal of Physics and Chemistry of Solids' _journal_page_first 253 _journal_page_last 263 _journal_paper_doi 10.1016/0022-3697(85)90039-3 _journal_volume 46 _journal_year 1985 _chemical_compound_source R150130 _chemical_formula_sum 'Ca O4 W' _chemical_name_mineral Scheelite _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.2429 _cell_length_b 5.2429 _cell_length_c 11.3737 _cell_volume 312.640 _diffrn_ambient_pressure 100 _exptl_crystal_density_diffrn 6.117 _cod_original_sg_symbol_H-M 'I 41/a' _cod_original_formula_sum 'Ca W O4' _cod_database_code 9009626 _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 R150130.rod _rod_data_source.block 3500000 _rod_database.code 1000356 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 9009626 COD http://www.crystallography.net/cod/9009626.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 89.78320 0.0000000E+00 90.26532 1.714127 90.74744 3.019058 91.22955 3.693466 91.71167 3.965530 92.19379 3.902100 92.67590 3.601181 93.15802 3.124237 93.64014 2.335480 94.12225 1.677704 94.60437 1.683807 95.08649 2.295807 95.56860 3.199677 96.05072 3.429352 96.53284 2.997543 97.01495 2.273727 97.49707 1.424149 97.97919 0.4447630 98.46130 0.2389980 98.94342 0.4930730 99.42554 0.3544010 99.90765 6.5734997E-02 100.3898 0.3896480 100.8719 0.9153590 101.3540 1.263779 101.8361 1.251526 102.3182 1.657562 102.8004 2.785263 103.2825 4.711304 103.7646 6.897552 104.2467 9.229507 104.7288 11.87108 105.2109 15.17032 105.6931 18.98508 106.1752 23.60504 106.6573 29.21649 107.1394 36.13184 107.6215 43.37300 108.1036 50.82751 108.5858 58.52885 109.0679 66.68620 109.5500 75.35361 110.0321 84.43715 110.5142 93.82567 110.9963 104.2654 111.4785 114.2065 111.9606 123.5093 112.4427 132.1952 112.9248 140.2369 113.4069 149.0103 113.8890 156.5262 114.3712 161.3702 114.8533 162.7441 115.3354 161.7704 115.8175 158.5202 116.2996 152.8859 116.7817 146.2195 117.2639 137.7894 117.7460 128.9275 118.2281 121.2323 118.7102 115.4673 119.1923 110.9348 119.6744 107.0878 120.1566 103.9466 120.6387 102.2924 121.1208 102.8049 121.6029 104.8162 122.0850 107.3151 122.5671 109.7240 123.0493 112.2643 123.5314 115.4511 124.0135 119.4498 124.4956 123.5821 124.9777 127.6665 125.4598 131.6410 125.9420 134.7289 126.4241 135.8561 126.9062 135.7117 127.3883 135.6814 127.8704 136.1934 128.3525 136.7936 128.8347 136.8525 129.3168 136.3257 129.7989 135.3491 130.2810 134.4533 130.7631 133.3171 131.2452 130.5746 131.7274 125.6786 132.2095 119.1138 132.6916 112.0418 133.1737 104.3858 133.6558 96.33082 134.1379 87.72844 134.6201 78.58304 135.1022 69.24287 135.5843 59.53588 136.0664 49.65882 136.5485 41.42117 137.0306 34.92625 137.5128 29.75559 137.9949 25.20602 138.4770 21.20976 138.9591 18.12253 139.4412 16.16837 139.9233 15.43719 140.4055 14.89320 140.8876 14.60630 141.3697 14.42844 141.8518 14.10350 142.3339 13.57434 142.8160 13.03314 143.2982 12.60537 143.7803 12.46382 144.2624 11.87338 144.7445 10.66856 145.2266 9.062103 145.7087 7.616211 146.1909 6.416199 146.6730 5.233688 147.1551 3.940262 147.6372 2.641838 148.1193 1.658859 148.6014 1.164688 149.0836 1.009361 149.5657 0.6248700 150.0478 0.3186870 150.5299 1.205818 151.0120 1.776436 151.4941 1.845688 151.9763 1.809059 152.4584 1.605370 152.9405 1.275482 153.4226 1.036659 153.9047 1.018471 154.3868 1.022163 154.8690 0.9396290 155.3511 0.5392680 155.8332 0.2916720 156.3153 0.3493190 156.7974 0.6739730 157.2795 0.9376750 157.7617 1.189804 158.2438 1.294037 158.7259 1.149162 159.2080 0.4818570 159.6901 0.1973720 160.1722 0.7948070 160.6544 1.306137 161.1365 1.650909 161.6186 1.577240 162.1007 1.407227 162.5828 1.427483 163.0649 1.852745 163.5471 2.389702 164.0292 2.927849 164.5113 3.462418 164.9934 3.984360 165.4755 4.571571 165.9576 5.122147 166.4398 5.508446 166.9219 5.415443 167.4040 5.329094 167.8861 5.620110 168.3682 6.322060 168.8503 7.077660 169.3325 7.610222 169.8146 8.051704 170.2967 8.613213 170.7788 9.456257 171.2609 10.42865 171.7430 11.46278 172.2252 12.58283 172.7073 13.52784 173.1894 13.84925 173.6715 13.82355 174.1536 14.06550 174.6357 14.99650 175.1179 16.30080 175.6000 17.66427 176.0821 19.08699 176.5642 20.41137 177.0463 21.40842 177.5284 22.16402 178.0106 22.92418 178.4927 23.76838 178.9748 24.71276 179.4569 25.77583 179.9390 26.98011 180.4211 28.28737 180.9033 29.68980 181.3854 31.18025 181.8675 32.69765 182.3496 34.25135 182.8317 35.81173 183.3138 37.35389 183.7960 38.82735 184.2781 40.33610 184.7602 41.96866 185.2423 43.75019 185.7244 45.73418 186.2065 47.93526 186.6887 50.35985 187.1708 53.11359 187.6529 56.26918 188.1350 59.66993 188.6171 62.84935 189.0992 65.83075 189.5814 69.10105 190.0635 73.22869 190.5456 78.12358 191.0277 82.64330 191.5098 86.56778 191.9919 90.18900 192.4741 94.18727 192.9562 98.58668 193.4383 102.7215 193.9204 106.0415 194.4025 108.5830 194.8846 110.9316 195.3668 113.1536 195.8489 115.2238 196.3310 117.0436 196.8131 118.5953 197.2952 119.9678 197.7773 121.1551 198.2595 122.1440 198.7416 123.2827 199.2237 124.5009 199.7058 125.9766 200.1879 128.1545 200.6700 131.0612 201.1522 134.6601 201.6343 138.9653 202.1164 143.9906 202.5985 149.6180 203.0806 155.8379 203.5627 162.5880 204.0449 169.5779 204.5270 176.7756 205.0091 184.3000 205.4912 192.4708 205.9733 201.5186 206.4554 209.9215 206.9376 217.7887 207.4197 224.7840 207.9018 230.0221 208.3839 233.6114 208.8660 235.1391 209.3481 234.5134 209.8303 231.9617 210.3124 226.1802 210.7945 216.3097 211.2766 203.2498 211.7587 190.2336 212.2408 177.2787 212.7230 164.2666 213.2051 150.7703 213.6872 136.2898 214.1693 122.9109 214.6514 110.9360 215.1335 100.2307 215.6157 90.73453 216.0978 82.49330 216.5799 75.27087 217.0620 68.92702 217.5441 63.56588 218.0262 58.71814 218.5084 54.33210 218.9905 50.36788 219.4726 46.87258 219.9547 43.92960 220.4368 41.22717 220.9189 38.59080 221.4011 35.96198 221.8832 33.64735 222.3653 31.77279 222.8474 30.23807 223.3295 28.45641 223.8116 26.26240 224.2938 24.11950 224.7759 22.29987 225.2580 20.87607 225.7401 19.61696 226.2222 18.51924 226.7043 17.55151 227.1865 16.60958 227.6686 15.76772 228.1507 14.93566 228.6328 14.02068 229.1149 12.88085 229.5970 11.96745 230.0792 11.43253 230.5613 11.16441 231.0434 10.64476 231.5255 9.570274 232.0076 8.620193 232.4897 8.281487 232.9719 9.095604 233.4540 9.292473 233.9361 8.555061 234.4182 7.164917 234.9003 6.107841 235.3824 5.484581 235.8646 5.090668 236.3467 4.868530 236.8288 4.990746 237.3109 4.887543 237.7930 4.441277 238.2751 3.775764 238.7573 3.276588 239.2394 3.035126 239.7215 2.817635 240.2036 2.493584 240.6857 1.910477 241.1678 1.577072 241.6500 1.606033 242.1321 1.851219 242.6142 1.936302 243.0963 1.738663 243.5784 1.559303 244.0605 1.558365 244.5427 1.913910 245.0248 1.971527 245.5069 1.541916 245.9890 0.8917850 246.4711 0.6413420 246.9532 1.061806 247.4354 1.436195 247.9175 1.431664 248.3996 0.8342060 248.8817 0.5800780 249.3638 0.8106610 249.8459 1.306091 250.3281 1.670174 250.8102 1.885086 251.2923 2.004173 251.7744 2.041595 252.2565 1.979355 252.7386 1.881691 253.2208 1.669914 253.7029 1.480888 254.1850 1.538628 254.6671 1.899475 255.1492 2.406708 255.6313 3.074867 256.1135 3.963173 256.5956 4.550392 257.0777 4.665085 257.5598 4.628632 258.0419 4.876823 258.5240 5.489014 259.0062 6.191818 259.4883 6.968407 259.9704 7.814255 260.4525 8.466240 260.9346 8.844704 261.4167 9.113106 261.8989 9.451622 262.3810 9.867912 262.8631 10.32126 263.3452 10.79538 263.8273 11.30379 264.3094 11.83904 264.7916 12.42378 265.2737 13.02861 265.7558 13.63303 266.2379 14.21310 266.7200 14.88564 267.2021 15.83186 267.6843 16.95890 268.1664 17.29644 268.6485 16.53773 269.1306 15.62293 269.6127 15.48998 270.0948 16.42412 270.5770 16.82682 271.0591 16.32566 271.5412 15.09268 272.0233 13.90372 272.5054 12.75051 272.9875 11.69315 273.4697 10.84872 273.9518 10.27630 274.4339 9.471077 274.9160 8.289589 275.3981 6.889816 275.8802 5.781906 276.3624 5.056747 276.8445 4.309822 277.3266 3.205566 277.8087 1.704361 278.2908 0.4654920 278.7729 0.4153370 279.2551 1.054665 279.7372 1.702164 280.2193 2.369385 280.7014 2.971786 281.1835 3.478340 281.6656 3.888618 282.1478 4.184601 282.6299 4.371529 283.1120 4.432457 283.5941 4.242378 284.0762 3.779190 284.5583 3.466606 285.0405 3.596649 285.5226 4.109688 286.0047 4.409821 286.4868 4.456467 286.9689 4.417793 287.4510 4.600395 287.9332 4.982529 288.4153 5.132462 288.8974 4.812088 289.3795 4.130165 289.8616 3.508888 290.3438 2.956650 290.8259 2.366592 291.3080 1.567963 291.7901 0.6226500 292.2722 0.1972730 292.7543 0.7059780 293.2365 1.070129 293.7186 1.638802 294.2007 2.405823 294.6828 3.363937 295.1649 4.543266 295.6470 5.889656 296.1292 7.311790 296.6113 8.798042 297.0934 10.31807 297.5755 11.76463 298.0576 13.16647 298.5397 14.73386 299.0219 16.70068 299.5040 19.00069 299.9861 21.44633 300.4682 24.01958 300.9503 26.65318 301.4324 29.25189 301.9146 31.84714 302.3967 34.69121 302.8788 37.96619 303.3609 41.51680 303.8430 44.92586 304.3251 47.99132 304.8073 51.57715 305.2894 56.63853 305.7715 62.81935 306.2536 69.43024 306.7357 76.33055 307.2178 83.37601 307.7000 90.10999 308.1821 96.40271 308.6642 103.2117 309.1463 111.0515 309.6284 119.8521 310.1105 129.6472 310.5927 140.3088 311.0748 151.9116 311.5569 164.7505 312.0390 178.8412 312.5211 193.6502 313.0032 209.0041 313.4854 225.0467 313.9675 241.7176 314.4496 258.9841 314.9317 276.8305 315.4138 295.3598 315.8959 314.5393 316.3781 334.6880 316.8602 356.3973 317.3423 378.6584 317.8244 400.6279 318.3065 421.4304 318.7886 442.8777 319.2708 465.4128 319.7529 488.9119 320.2350 513.1287 320.7171 536.9395 321.1992 561.9465 321.6813 588.8262 322.1635 617.5952 322.6456 648.3753 323.1277 681.5236 323.6098 716.6311 324.0919 753.1746 324.5740 790.8839 325.0562 829.7073 325.5383 869.9719 326.0204 912.2617 326.5025 953.6055 326.9846 994.6591 327.4667 1034.239 327.9489 1071.647 328.4310 1110.968 328.9131 1143.709 329.3952 1169.318 329.8773 1187.841 330.3594 1198.166 330.8416 1201.458 331.3237 1195.537 331.8058 1178.600 332.2879 1147.945 332.7700 1110.379 333.2521 1064.758 333.7343 1012.151 334.2164 957.2595 334.6985 899.8840 335.1806 841.4554 335.6627 781.9665 336.1448 720.3931 336.6270 662.3289 337.1091 608.1869 337.5912 558.1091 338.0733 511.7403 338.5554 469.7413 339.0375 430.7619 339.5197 394.1565 340.0018 360.1946 340.4839 329.3291 340.9660 302.2974 341.4481 278.0132 341.9302 255.9180 342.4124 235.8500 342.8945 217.5947 343.3766 201.1452 343.8587 186.3925 344.3408 171.8665 344.8229 157.5026 345.3051 144.3470 345.7872 133.7486 346.2693 125.4616 346.7514 117.4751 347.2335 109.4393 347.7156 101.5631 348.1978 94.40201 348.6799 87.94365 349.1620 82.01009 349.6441 76.40829 350.1262 71.23018 350.6083 66.80548 351.0905 63.22241 351.5726 60.06119 352.0547 56.71475 352.5368 53.34767 353.0189 50.46098 353.5010 48.53709 353.9832 47.12158 354.4653 45.69652 354.9474 44.22525 355.4295 42.81116 355.9116 41.20851 356.3937 39.77798 356.8759 39.10422 357.3580 40.16125 357.8401 41.43437 358.3222 41.62622 358.8043 40.89848 359.2864 40.50761 359.7686 41.30463 360.2507 42.69511 360.7328 44.10591 361.2149 45.15727 361.6970 46.53813 362.1791 48.78101 362.6613 51.57840 363.1434 54.20834 363.6255 56.41377 364.1076 58.44363 364.5897 60.28825 365.0718 61.66666 365.5540 63.70346 366.0361 66.78291 366.5182 70.55910 367.0003 74.61746 367.4824 79.32732 367.9645 83.89035 368.4467 88.35930 368.9288 92.69073 369.4109 96.13782 369.8930 97.68851 370.3751 99.14297 370.8572 101.7548 371.3394 106.2666 371.8215 110.6416 372.3036 114.6966 372.7857 118.5149 373.2678 122.4640 373.7499 126.6974 374.2321 130.8469 374.7142 134.7733 375.1963 138.5916 375.6784 141.7481 376.1605 144.0840 376.6426 145.9258 377.1248 147.6181 377.6069 149.1340 378.0890 150.7589 378.5711 152.5832 379.0532 154.6009 379.5353 156.7308 380.0175 159.0529 380.4996 161.1835 380.9817 162.6391 381.4638 163.4972 381.9459 164.4525 382.4280 165.6459 382.9102 166.9936 383.3923 168.2287 383.8744 169.3901 384.3565 170.8034 384.8386 172.6836 385.3207 174.9560 385.8029 177.3276 386.2850 179.7260 386.7671 182.5743 387.2492 186.4914 387.7313 191.2184 388.2134 196.0989 388.6956 200.3141 389.1777 204.8215 389.6598 210.5439 390.1419 217.4554 390.6240 225.0935 391.1061 233.7485 391.5883 242.8247 392.0704 251.7324 392.5525 260.2466 393.0346 268.6432 393.5167 277.3947 393.9988 286.2651 394.4810 294.6897 394.9631 303.1671 395.4452 310.6151 395.9273 316.6800 396.4094 321.6282 396.8915 324.1988 397.3737 324.7508 397.8558 322.5965 398.3379 316.8897 398.8200 305.5410 399.3021 292.7120 399.7842 279.0578 400.2664 264.5848 400.7485 248.9022 401.2306 231.0045 401.7127 213.0670 402.1948 196.4992 402.6769 181.6447 403.1591 167.4241 403.6412 153.7117 404.1233 140.6665 404.6054 128.2860 405.0875 116.6844 405.5696 105.7899 406.0518 95.73997 406.5339 86.56154 407.0160 77.25018 407.4981 67.74805 407.9802 58.55374 408.4623 50.28040 408.9445 42.89284 409.4266 36.13361 409.9087 29.97150 410.3908 24.37138 410.8729 19.33777 411.3550 14.85014 411.8372 10.89177 412.3193 7.450470 412.8014 4.484909 413.2835 1.899857 413.7656 0.3056490 414.2477 2.271149 414.7299 4.313660 415.2120 6.217468 415.6941 7.441925 416.1762 7.272858 416.6583 6.668304 417.1404 6.607117 417.6226 7.077118 418.1047 7.219009 418.5868 6.363541 419.0689 5.038361 419.5510 3.708832 420.0331 2.566116 420.5153 1.402039 420.9974 0.3717350 421.4795 0.6724550 421.9616 2.119507 422.4437 4.839386 422.9258 7.391479 423.4080 9.105972 423.8901 9.639359 424.3722 10.40077 424.8543 11.49150 425.3364 12.85103 425.8185 14.44897 426.3007 16.53026 426.7828 18.50513 427.2649 20.22104 427.7470 21.74182 428.2291 23.55905 428.7112 25.78261 429.1934 28.09079 429.6755 30.33878 430.1576 32.49197 430.6397 34.66409 431.1218 36.77826 431.6039 39.02768 432.0861 41.74129 432.5682 44.93051 433.0503 48.48004 433.5324 52.55386 434.0145 56.94235 434.4966 60.76462 434.9788 63.99930 435.4609 67.36049 435.9430 71.75204 436.4251 76.79454 436.9072 81.37210 437.3893 85.24168 437.8715 88.78951 438.3536 92.73534 438.8357 96.76025 439.3178 99.97331 439.7999 101.7211 440.2820 102.5700 440.7642 103.0188 441.2463 103.1024 441.7284 102.5876 442.2105 101.3269 442.6926 99.41249 443.1747 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