#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:44:16 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1250 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100060.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100060 loop_ _publ_author_name 'Howard, C. J.' 'Hill, R. J.' 'Reichert, B. E.' _publ_section_title ; Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction ; _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 116 _journal_page_last 120 _journal_paper_doi 10.1107/S0108768187010279 _journal_volume 44 _journal_year 1988 _chemical_compound_source '3 Synthetic' _chemical_formula_sum 'O2 Zr' _chemical_name_mineral Baddeleyite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.230 _cell_angle_gamma 90 _cell_length_a 5.1505 _cell_length_b 5.2116 _cell_length_c 5.3173 _cell_volume 140.881 _exptl_crystal_density_diffrn 5.810 _cod_original_formula_sum 'Zr O2' _cod_database_code 9016714 _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 R060078.rod _rod_data_source.block 3500000 _rod_database.code 2100060 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 9016714 COD http://www.crystallography.net/cod/9016714.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 93.94891 0.0000000E+00 94.43103 4.249756 94.91315 55.87085 95.39526 151.2490 95.87738 257.5225 96.35950 375.4863 96.84161 509.2368 97.32373 651.7922 97.80585 816.5842 98.28796 1015.000 98.77008 1245.442 99.25220 1515.254 99.73431 1840.922 100.2164 2237.204 100.6985 2639.348 101.1807 3118.003 101.6628 3580.827 102.1449 3941.140 102.6270 4162.161 103.1091 4241.375 103.5912 4148.833 104.0734 3732.560 104.5555 3270.365 105.0376 2762.679 105.5197 2242.601 106.0018 1761.738 106.4839 1363.775 106.9661 1047.668 107.4482 795.9395 107.9303 616.1240 108.4124 478.8588 108.8945 371.5844 109.3766 289.2815 109.8588 225.4860 110.3409 178.6636 110.8230 150.1829 111.3051 125.7261 111.7872 104.7177 112.2693 86.49890 112.7515 70.10571 113.2336 57.44110 113.7157 48.06000 114.1978 40.32269 114.6799 34.18738 115.1620 28.64069 115.6442 23.61383 116.1263 19.05267 116.6084 14.48871 117.0905 9.984558 117.5726 5.647644 118.0547 1.064209 118.5369 3.824646 119.0190 8.243042 119.5011 11.19330 119.9832 12.02118 120.4653 12.62897 120.9474 13.12354 121.4296 13.89587 121.9117 15.40479 122.3938 17.84644 122.8759 20.47668 123.3580 22.09589 123.8401 21.92700 124.3223 21.46875 124.8044 20.44373 125.2865 19.29962 125.7686 18.80072 126.2507 19.55511 126.7328 21.40637 127.2150 21.84985 127.6971 20.49316 128.1792 18.54132 128.6613 16.41089 129.1434 14.13348 129.6255 11.66388 130.1077 8.985291 130.5898 6.055908 131.0719 2.836548 131.5540 1.038391 132.0361 4.998474 132.5182 8.389404 133.0004 11.07617 133.4825 13.59033 133.9646 16.16199 134.4467 18.85718 134.9288 21.94629 135.4109 25.66260 135.8931 29.86664 136.3752 34.13965 136.8573 38.48138 137.3394 42.90289 137.8215 47.34448 138.3036 51.83282 138.7858 56.40155 139.2679 61.25214 139.7500 66.49304 140.2321 71.16290 140.7142 74.20752 141.1963 77.55005 141.6785 82.26361 142.1606 88.27313 142.6427 94.66919 143.1248 100.1996 143.6069 104.0424 144.0890 108.9950 144.5712 115.7501 145.0533 122.9164 145.5354 129.4512 146.0175 135.0770 146.4996 140.5173 146.9817 147.0397 147.4639 154.8616 147.9460 163.6122 148.4281 173.1016 148.9102 183.6003 149.3923 195.2621 149.8744 208.0579 150.3566 222.4188 150.8387 239.5876 151.3208 258.5448 151.8029 287.2591 152.2850 318.7238 152.7671 354.3580 153.2493 396.4389 153.7314 444.1322 154.2135 502.2491 154.6956 574.2181 155.1777 660.6987 155.6598 758.6640 156.1420 869.3862 156.6241 993.1254 157.1062 1115.929 157.5883 1242.333 158.0704 1358.389 158.5525 1449.748 159.0347 1511.511 159.5168 1551.227 159.9989 1576.752 160.4810 1580.069 160.9631 1588.721 161.4452 1607.534 161.9274 1635.586 162.4095 1672.363 162.8916 1717.407 163.3737 1771.585 163.8558 1837.276 164.3379 1918.587 164.8201 2008.396 165.3022 2104.395 165.7843 2207.771 166.2664 2318.779 166.7485 2437.957 167.2306 2565.496 167.7128 2707.949 168.1949 2869.376 168.6770 3041.332 169.1591 3226.359 169.6412 3421.283 170.1233 3621.658 170.6055 3824.149 171.0876 4030.267 171.5697 4235.647 172.0518 4417.521 172.5339 4618.936 173.0160 4846.194 173.4982 5105.019 173.9803 5417.445 174.4624 5801.744 174.9445 6264.094 175.4266 6766.702 175.9087 7429.260 176.3909 8055.513 176.8730 8538.235 177.3551 8876.110 177.8372 8955.707 178.3193 8576.629 178.8014 7844.010 179.2836 7057.377 179.7657 6181.954 180.2478 5317.646 180.7299 4603.170 181.2120 4054.585 181.6941 3637.469 182.1763 3356.583 182.6584 3179.516 183.1405 3066.958 183.6226 3008.982 184.1047 3001.712 184.5868 3032.896 185.0690 3102.760 185.5511 3218.633 186.0332 3366.721 186.5153 3553.733 186.9974 3795.689 187.4795 4112.354 187.9617 4499.807 188.4438 4896.038 188.9259 5431.548 189.4080 5830.724 189.8901 6042.515 190.3722 6053.900 190.8544 5845.670 191.3365 5373.966 191.8186 4615.979 192.3007 3898.737 192.7828 3170.902 193.2649 2525.571 193.7471 2003.364 194.2292 1598.439 194.7113 1282.780 195.1934 1038.021 195.6755 870.1389 196.1576 737.1959 196.6398 643.9222 197.1219 571.5868 197.6040 515.2286 198.0861 472.5535 198.5682 440.0198 199.0503 414.8437 199.5325 397.9995 200.0146 386.0763 200.4967 381.3648 200.9788 379.2817 201.4609 377.6764 201.9430 376.1396 202.4252 374.0323 202.9073 370.6611 203.3894 365.7612 203.8715 359.7162 204.3536 350.7503 204.8357 341.5909 205.3179 334.6711 205.8000 330.3111 206.2821 328.0197 206.7642 327.5386 207.2463 328.8542 207.7284 332.1733 208.2106 338.3189 208.6927 346.1522 209.1748 354.2802 209.6569 362.6963 210.1390 371.1071 210.6211 378.8259 211.1033 386.1996 211.5854 394.3434 212.0675 403.6026 212.5496 413.9624 213.0317 425.4596 213.5138 438.1287 213.9960 451.9491 214.4781 466.1498 214.9602 481.1681 215.4423 498.3068 215.9244 517.7351 216.4065 539.8728 216.8886 565.9215 217.3708 596.7153 217.8529 630.8132 218.3350 668.7872 218.8171 708.9374 219.2992 749.3207 219.7813 793.2369 220.2635 837.3378 220.7456 857.9335 221.2277 851.0577 221.7098 820.9993 222.1919 762.4366 222.6740 684.2983 223.1562 599.2199 223.6383 513.8480 224.1204 429.0803 224.6025 355.9418 225.0846 298.3809 225.5667 250.7801 226.0489 214.2669 226.5310 186.5244 227.0131 164.2953 227.4952 145.4507 227.9773 129.9894 228.4594 116.3829 228.9416 105.3589 229.4237 95.62146 229.9058 87.13086 230.3879 79.74463 230.8700 73.43134 231.3521 68.19525 231.8343 63.97162 232.3164 59.88812 232.7985 55.79669 233.2806 51.98145 233.7627 48.50049 234.2448 45.34845 234.7270 42.56805 235.2091 40.24774 235.6912 38.29382 236.1733 35.78003 236.6554 31.80981 237.1375 28.34204 237.6197 26.00549 238.1018 24.64423 238.5839 23.93335 239.0660 23.79767 239.5481 24.08209 240.0302 23.90668 240.5124 23.67773 240.9945 22.68994 241.4766 20.32220 241.9587 16.96130 242.4408 13.51080 242.9229 10.32648 243.4051 7.497986 243.8872 5.245972 244.3693 3.581726 244.8514 2.339233 245.3335 1.756226 245.8156 1.601563 246.2978 1.090759 246.7799 0.3095090 247.2620 2.051880 247.7441 2.941956 248.2262 2.785339 248.7083 2.352783 249.1905 1.578186 249.6726 0.7305300 250.1547 0.9292600 250.6368 3.087708 251.1189 5.914795 251.6010 7.248657 252.0832 6.793457 252.5653 6.398438 253.0474 7.383789 253.5295 9.398376 254.0116 10.78241 254.4937 10.69177 254.9759 10.26752 255.4580 11.02777 255.9401 13.02258 256.4222 14.74591 256.9043 15.13403 257.3864 14.39978 257.8686 13.54303 258.3507 12.36517 258.8328 11.65662 259.3149 12.35120 259.7970 14.27277 260.2791 15.90588 260.7613 16.21448 261.2434 15.37878 261.7255 14.31036 262.2076 12.77380 262.6897 11.48639 263.1718 10.78705 263.6540 10.65326 264.1361 10.99347 264.6182 12.01398 265.1003 13.56787 265.5824 14.73663 266.0645 15.32410 266.5467 15.74799 267.0288 16.42206 267.5109 17.12622 267.9930 17.37567 268.4751 16.76257 268.9572 15.45471 269.4394 14.18689 269.9215 12.93457 270.4036 11.74896 270.8857 11.05341 271.3678 10.36176 271.8499 8.776794 272.3321 5.492554 272.8142 1.235657 273.2963 1.219055 273.7784 0.3374020 274.2605 0.1636960 274.7426 2.116943 275.2248 5.220886 275.7069 8.239990 276.1890 10.57928 276.6711 12.66382 277.1532 15.57098 277.6353 19.59155 278.1175 23.98853 278.5996 28.58820 279.0817 33.42438 279.5638 38.31708 280.0459 43.22791 280.5280 48.69312 281.0102 56.04565 281.4923 66.45959 281.9744 76.26111 282.4565 83.83563 282.9386 91.45734 283.4207 100.7570 283.9029 112.1778 284.3850 125.1093 284.8671 138.7705 285.3492 153.4636 285.8313 168.1702 286.3134 182.8326 286.7956 197.5237 287.2777 212.4994 287.7598 227.6237 288.2419 242.4477 288.7240 256.3130 289.2061 268.5182 289.6883 281.9999 290.1704 297.0752 290.6525 312.9426 291.1346 329.2130 291.6167 345.9529 292.0988 363.4117 292.5810 381.8857 293.0631 401.3892 293.5452 421.3655 294.0273 441.3964 294.5094 462.3436 294.9915 483.7822 295.4737 506.3867 295.9558 531.3820 296.4379 559.5923 296.9200 591.0859 297.4021 624.9935 297.8842 662.2810 298.3664 701.2673 298.8485 741.3934 299.3306 783.0227 299.8127 826.3107 300.2948 871.1365 300.7769 917.7458 301.2591 966.9490 301.7412 1021.456 302.2233 1075.166 302.7054 1129.075 303.1875 1180.896 303.6696 1229.863 304.1518 1275.295 304.6339 1314.520 305.1160 1342.626 305.5981 1360.992 306.0802 1363.286 306.5623 1347.709 307.0445 1318.764 307.5266 1277.526 308.0087 1225.271 308.4908 1166.016 308.9729 1104.798 309.4550 1038.610 309.9372 979.1198 310.4193 922.4691 310.9014 873.7213 311.3835 836.9911 311.8656 811.8538 312.3477 794.9368 312.8299 783.3495 313.3120 777.4840 313.7941 773.6504 314.2762 772.8898 314.7583 772.8828 315.2404 772.3011 315.7226 771.6851 316.2047 772.4622 316.6868 775.5869 317.1689 780.9610 317.6510 788.2831 318.1331 797.4780 318.6153 808.8687 319.0974 821.1291 319.5795 835.9900 320.0616 856.0971 320.5437 882.8481 321.0258 915.2604 321.5080 950.6424 321.9901 990.5647 322.4722 1031.320 322.9543 1071.880 323.4364 1113.403 323.9185 1157.197 324.4007 1203.409 324.8828 1252.255 325.3649 1303.348 325.8470 1354.835 326.3291 1413.396 326.8112 1480.383 327.2934 1552.749 327.7755 1630.371 328.2576 1712.238 328.7397 1796.310 329.2218 1882.262 329.7039 1973.841 330.1861 2048.905 330.6682 2113.314 331.1503 2158.526 331.6324 2184.584 332.1145 2188.583 332.5966 2163.293 333.0788 2101.541 333.5609 2004.975 334.0430 1901.844 334.5251 1776.515 335.0072 1660.472 335.4893 1556.376 335.9715 1466.544 336.4536 1393.744 336.9357 1339.858 337.4178 1303.205 337.8999 1280.399 338.3820 1274.041 338.8642 1279.759 339.3463 1296.755 339.8284 1324.557 340.3105 1362.634 340.7926 1411.000 341.2747 1469.716 341.7568 1539.995 342.2390 1625.567 342.7211 1713.453 343.2032 1804.859 343.6853 1896.760 344.1674 1993.223 344.6495 2090.458 345.1317 2177.627 345.6138 2247.547 346.0959 2301.323 346.5780 2319.381 347.0601 2293.156 347.5422 2235.222 348.0244 2139.365 348.5065 2014.236 348.9886 1870.985 349.4707 1714.902 349.9528 1549.726 350.4349 1393.000 350.9171 1239.604 351.3992 1102.204 351.8813 981.5966 352.3634 876.2442 352.8455 786.4999 353.3276 712.1568 353.8098 650.5994 354.2919 598.0488 354.7740 554.4911 355.2561 520.1281 355.7382 497.9631 356.2203 482.4297 356.7025 470.6782 357.1846 462.5285 357.6667 459.7156 358.1488 464.6111 358.6309 477.3741 359.1130 492.9796 359.5952 511.4700 360.0773 532.9978 360.5594 556.4604 361.0415 582.8168 361.5236 614.0264 362.0057 651.8842 362.4879 694.9082 362.9700 739.3159 363.4521 784.9753 363.9342 831.8226 364.4163 879.9538 364.8984 928.9664 365.3806 978.8892 365.8627 1030.156 366.3448 1081.842 366.8269 1132.188 367.3090 1180.960 367.7911 1231.372 368.2733 1283.082 368.7554 1337.984 369.2375 1396.492 369.7196 1459.072 370.2017 1527.107 370.6838 1601.725 371.1660 1682.572 371.6481 1767.077 372.1302 1853.474 372.6123 1946.734 373.0944 2050.726 373.5765 2163.318 374.0587 2282.136 374.5408 2407.484 375.0229 2537.119 375.5050 2671.142 375.9871 2810.650 376.4692 2941.336 376.9514 3059.455 377.4335 3160.855 377.9156 3242.487 378.3977 3305.472 378.8798 3344.644 379.3619 3353.659 379.8441 3334.975 380.3262 3298.627 380.8083 3245.670 381.2904 3177.671 381.7725 3097.247 382.2546 3005.936 382.7368 2898.623 383.2189 2771.212 383.7010 2627.171 384.1831 2468.281 384.6652 2293.479 385.1473 2115.941 385.6295 1941.014 386.1116 1771.090 386.5937 1610.388 387.0758 1458.169 387.5579 1316.909 388.0400 1188.705 388.5222 1073.275 389.0043 967.6223 389.4864 870.9046 389.9685 783.3018 390.4506 706.9193 390.9327 642.4471 391.4149 583.5842 391.8970 529.1333 392.3791 479.5625 392.8612 436.0829 393.3433 398.9032 393.8254 365.7205 394.3076 334.2737 394.7897 304.5667 395.2718 277.4192 395.7539 252.9465 396.2360 230.5245 396.7181 210.2390 397.2003 191.8589 397.6824 175.2043 398.1645 160.0952 398.6466 146.5256 399.1287 133.9758 399.6108 123.2762 400.0930 112.7493 400.5751 101.4407 401.0572 90.56915 401.5393 81.51447 402.0214 74.66943 402.5035 69.10547 402.9857 63.45636 403.4678 57.47498 403.9499 52.18060 404.4320 48.44177 404.9141 44.47748 405.3962 39.07086 405.8784 32.60498 406.3605 26.27087 406.8426 20.91815 407.3247 16.50305 407.8068 13.05365 408.2889 11.37665 408.7711 9.564575 409.2532 7.139893 409.7353 4.396912 410.2174 1.493164 410.6995 1.511963 411.1816 4.204529 411.6638 5.809021 412.1459 6.052612 412.6280 6.667847 413.1101 8.176453 413.5922 9.879944 414.0743 11.33838 414.5565 12.61072 415.0386 14.07898 415.5207 16.28229 416.0028 18.89056 416.4849 20.61609 416.9670 21.16132 417.4492 21.55737 417.9313 22.31250 418.4134 23.24768 418.8955 24.18555 419.3776 25.15936 419.8597 25.94440 420.3419 26.50043 420.8240 26.77435 421.3061 26.06433 421.7882 23.46362 422.2703 20.77094 422.7524 20.65533 423.2346 23.03455 423.7167 24.42383 424.1988 22.95465 424.6809 20.06494 425.1630 17.49023 425.6451 15.40088 426.1273 13.77734 426.6094 12.79297 427.0915 12.29779 427.5736 11.40570 428.0557 10.59052 428.5378 8.901062 429.0200 5.324707 429.5021 0.6229250 429.9842 3.592529 430.4663 6.734802 430.9484 9.348328 431.4305 12.29974 431.9127 15.70764 432.3948 19.24872 432.8769 22.48364 433.3590 26.16766 433.8411 31.05634 434.3232 36.97803 434.8054 43.13983 435.2875 48.90735 435.7696 54.31750 436.2517 59.90118 436.7338 65.83514 437.2159 71.75500 437.6981 76.81091 438.1802 82.16425 438.6623 89.41888 439.1444 98.99103 439.6265 109.5735 440.1086 119.0248 440.5908 126.5738 441.0729 135.5248 441.5550 146.2961 442.0371 158.2075 442.5192 170.9818 443.0013 184.6732 443.4835 199.4344 443.9656 215.2356 444.4477 232.2268 444.9298 250.3558 445.4119 269.6078 445.8940 290.3129 446.3762 312.0077 446.8583 335.5826 447.3404 361.6403 447.8225 390.2460 448.3046 421.5618 448.7867 455.1855 449.2689 491.2913 449.7510 531.3529 450.2331 575.4457 450.7152 623.5763 451.1973 675.2134 451.6794 730.5432 452.1616 791.9042 452.6437 859.1931 453.1258 933.2303 453.6079 1015.042 454.0900 1104.374 454.5721 1198.652 455.0543 1296.619 455.5364 1399.139 456.0185 1509.559 456.5006 1628.474 456.9827 1748.440 457.4648 1870.641 457.9470 1991.530 458.4291 2107.885 458.9112 2218.984 459.3933 2326.241 459.8754 2430.439 460.3575 2531.995 460.8397 2638.106 461.3218 2746.558 461.8039 2861.618 462.2860 2982.788 462.7681 3111.990 463.2502 3251.473 463.7324 3401.964 464.2145 3560.977 464.6966 3724.340 465.1787 3888.319 465.6608 4065.652 466.1429 4258.294 466.6251 4460.919 467.1072 4672.164 467.5893 4892.232 468.0714 5122.464 468.5535 5364.636 469.0356 5616.291 469.5178 5873.672 469.9999 6143.795 470.4820 6403.439 470.9641 6658.852 471.4462 6894.932 471.9283 7107.185 472.4105 7292.713 472.8926 7427.520 473.3747 7503.174 473.8568 7514.667 474.3389 7441.170 474.8210 7278.828 475.3032 7039.165 475.7853 6703.277 476.2674 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