#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:08 +0300 (Thu, 07 Jun 2018) $ #$Revision: 952 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100039.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_2100039 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 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 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 R100171.rod _rod_data_source.block 3500000 _rod_database.code 2100039 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 168.1739 0.0000000E+00 168.6560 0.2958070 169.1381 3.074768 169.6203 8.500366 170.1024 12.41876 170.5845 15.64444 171.0666 19.43787 171.5487 23.59839 172.0309 28.02908 172.5130 33.11987 172.9951 39.50378 173.4772 46.61099 173.9593 53.60257 174.4414 58.88956 174.9236 64.46600 175.4057 73.08054 175.8878 84.82745 176.3699 96.37717 176.8520 106.3541 177.3341 114.2516 177.8163 118.9082 178.2984 119.9281 178.7805 117.4212 179.2626 110.6800 179.7447 99.62485 180.2268 86.84155 180.7090 73.55942 181.1911 60.43515 181.6732 49.75281 182.1553 43.80426 182.6374 40.84354 183.1195 37.21509 183.6017 32.59311 184.0838 28.56924 184.5659 26.51682 185.0480 26.38379 185.5301 27.98013 186.0123 31.11169 186.4944 35.83667 186.9765 42.87277 187.4586 52.72290 187.9407 63.26642 188.4228 71.59314 188.9050 77.82861 189.3871 83.57907 189.8692 90.94769 190.3513 98.93964 190.8334 102.2828 191.3155 100.3264 191.7977 94.76602 192.2798 87.93915 192.7619 79.86185 193.2440 70.48959 193.7261 58.58313 194.2082 44.58118 194.6904 33.09637 195.1725 24.62045 195.6546 18.18536 196.1367 12.32092 196.6188 6.940765 197.1009 2.689758 197.5831 0.7785950 198.0652 0.6176450 198.5473 0.9002690 199.0294 2.106659 199.5115 3.999878 199.9937 5.865570 200.4758 7.994720 200.9579 10.58823 201.4400 13.18936 201.9221 15.30228 202.4042 16.52075 202.8864 16.74017 203.3685 15.16180 203.8506 15.10159 204.3327 16.68994 204.8148 17.77878 205.2969 17.61630 205.7791 15.99756 206.2612 14.99805 206.7433 15.01508 207.2254 15.50372 207.7075 14.87161 208.1896 12.66748 208.6718 10.65378 209.1539 9.876251 209.6360 10.59775 210.1181 11.29089 210.6002 11.96939 211.0823 12.52875 211.5645 12.60010 212.0466 12.01767 212.5287 11.35892 213.0108 10.99042 213.4929 11.05862 213.9750 10.81964 214.4572 10.08209 214.9393 9.077179 215.4214 8.490723 215.9035 8.460938 216.3856 8.558350 216.8678 8.496216 217.3499 8.094910 217.8320 8.126160 218.3141 8.802948 218.7962 9.869019 219.2783 10.47342 219.7605 10.33505 220.2426 10.21625 220.7247 10.67810 221.2068 12.27142 221.6889 12.77170 222.1710 11.57916 222.6532 9.352844 223.1353 8.303345 223.6174 9.110199 224.0995 9.949921 224.5816 9.993866 225.0637 9.298370 225.5459 7.541748 226.0280 3.972443 226.5101 0.4674990 226.9922 2.954773 227.4743 2.499756 227.9564 1.733154 228.4386 1.970154 228.9207 3.708160 229.4028 5.272217 229.8849 6.773071 230.3670 8.065063 230.8492 8.684998 231.3313 8.132538 231.8134 7.658173 232.2955 7.948914 232.7776 9.685394 233.2597 10.57281 233.7419 10.46323 234.2240 9.530060 234.7061 8.025726 235.1882 4.976929 235.6703 2.819427 236.1524 2.931030 236.6346 7.291656 237.1167 9.239410 237.5988 7.686798 238.0809 4.138245 238.5630 2.173981 239.0451 2.876312 239.5273 3.562866 240.0094 3.053741 240.4915 0.6588750 240.9736 1.048309 241.4557 1.540802 241.9378 1.576141 242.4200 2.923248 242.9021 6.902039 243.3842 10.13757 243.8663 11.09753 244.3484 8.626678 244.8306 7.383911 245.3127 7.910797 245.7948 9.388245 246.2769 10.21698 246.7590 9.673248 247.2411 9.724152 247.7233 11.45041 248.2054 15.89230 248.6875 17.99243 249.1696 16.64520 249.6517 13.69611 250.1338 12.08875 250.6160 12.14392 251.0981 12.99585 251.5802 14.68011 252.0623 17.61432 252.5444 19.17404 253.0265 18.64340 253.5087 17.32053 253.9908 17.10916 254.4729 18.54187 254.9550 19.98883 255.4371 20.86517 255.9192 21.00143 256.4014 22.04996 256.8835 24.81653 257.3656 27.68741 257.8477 28.51407 258.3298 26.13553 258.8120 24.32532 259.2941 24.18481 259.7762 25.84338 260.2583 27.05585 260.7404 27.79333 261.2225 28.12170 261.7047 28.03168 262.1868 27.29321 262.6689 26.73187 263.1510 26.58752 263.6331 26.84311 264.1152 26.82550 264.5974 26.36435 265.0795 25.89307 265.5616 25.92450 266.0437 26.69583 266.5258 27.18585 267.0079 27.15460 267.4901 26.66586 267.9722 26.15982 268.4543 25.42941 268.9364 25.10159 269.4185 25.85590 269.9006 28.00027 270.3828 29.85629 270.8649 31.00562 271.3470 31.69574 271.8291 33.30829 272.3112 36.26422 272.7933 39.06082 273.2755 40.46445 273.7576 40.27109 274.2397 40.05496 274.7218 39.90259 275.2039 39.88760 275.6860 40.36880 276.1682 41.51044 276.6503 42.54395 277.1324 42.60709 277.6145 41.52802 278.0966 42.07928 278.5787 45.04691 279.0609 49.09506 279.5430 50.99933 280.0251 50.38477 280.5072 49.95786 280.9893 51.44495 281.4715 54.82635 281.9536 57.68130 282.4357 59.80872 282.9178 61.57397 283.3999 63.69095 283.8820 66.19031 284.3642 68.28992 284.8463 69.22141 285.3284 69.30710 285.8105 70.62140 286.2926 73.30255 286.7747 76.46439 287.2569 79.28964 287.7390 81.75891 288.2211 83.43469 288.7032 83.78687 289.1853 83.23868 289.6674 83.39618 290.1496 84.26492 290.6317 85.40149 291.1138 86.72049 291.5959 88.20459 292.0780 89.24045 292.5602 89.42020 293.0423 89.23248 293.5244 89.65900 294.0065 90.58627 294.4886 91.38867 294.9707 91.91559 295.4529 92.40204 295.9350 93.04672 296.4171 93.82480 296.8992 94.49365 297.3813 94.90634 297.8634 95.13242 298.3456 95.26331 298.8277 94.89981 299.3098 94.33112 299.7919 94.37109 300.2740 95.31955 300.7561 96.75336 301.2383 98.34241 301.7204 100.0347 302.2025 101.4958 302.6846 102.6642 303.1667 103.4384 303.6488 103.4959 304.1310 102.5380 304.6131 101.6465 305.0952 102.3371 305.5773 104.0320 306.0594 105.1687 306.5415 104.3622 307.0237 102.8597 307.5058 102.2516 307.9879 102.8949 308.4700 102.9819 308.9521 99.93555 309.4343 95.49927 309.9164 92.66400 310.3985 94.41840 310.8806 97.08084 311.3627 97.61609 311.8448 95.86774 312.3270 94.15512 312.8091 94.24826 313.2912 95.03693 313.7733 95.20959 314.2554 93.16089 314.7375 91.36621 315.2197 91.35791 315.7018 92.95227 316.1839 94.55701 316.6660 95.44659 317.1481 96.04984 317.6302 96.73520 318.1124 98.11307 318.5945 98.94467 319.0766 98.19449 319.5587 96.41678 320.0408 95.51498 320.5229 96.90506 321.0051 98.75858 321.4872 100.0417 321.9693 100.2389 322.4514 100.5116 322.9335 101.1060 323.4156 101.9310 323.8978 102.8109 324.3799 103.6798 324.8620 104.6313 325.3441 105.6451 325.8262 106.5960 326.3083 107.9818 326.7905 110.5337 327.2726 113.3239 327.7547 115.1833 328.2368 115.0860 328.7189 115.0993 329.2010 115.6042 329.6832 116.6296 330.1653 117.8246 330.6474 119.9056 331.1295 121.6395 331.6116 122.0070 332.0938 120.3460 332.5759 118.3552 333.0580 116.2501 333.5401 113.9834 334.0222 111.4566 334.5043 108.9773 334.9865 105.7830 335.4686 101.1179 335.9507 93.97250 336.4328 88.11676 336.9149 84.05856 337.3970 81.18436 337.8792 77.83749 338.3613 73.48401 338.8434 70.01614 339.3255 68.43777 339.8076 68.97940 340.2898 69.60294 340.7719 70.35965 341.2540 71.13626 341.7361 71.66867 342.2182 71.90189 342.7003 72.43301 343.1825 73.57434 343.6646 75.22226 344.1467 76.71204 344.6288 78.07932 345.1109 79.18488 345.5930 79.80713 346.0752 79.95886 346.5573 80.12115 347.0394 80.81369 347.5215 81.27960 348.0036 79.53265 348.4857 75.56250 348.9679 70.91714 349.4500 66.78876 349.9321 63.05222 350.4142 59.15628 350.8963 54.94669 351.3784 50.35120 351.8606 44.81223 352.3427 38.75024 352.8248 33.65347 353.3069 30.94540 353.7890 29.70041 354.2711 28.74731 354.7533 28.07471 355.2354 27.23785 355.7175 25.43585 356.1996 23.06369 356.6817 20.97751 357.1638 19.65787 357.6460 18.78647 358.1281 18.21289 358.6102 17.98419 359.0923 17.90536 359.5744 17.47348 360.0565 17.25592 360.5387 17.86322 361.0208 20.26538 361.5029 22.44775 361.9850 23.29550 362.4671 23.21942 362.9492 23.37015 363.4314 24.39783 363.9135 25.54370 364.3956 26.29971 364.8777 26.18790 365.3598 26.78098 365.8419 29.29630 366.3241 32.46298 366.8062 34.41342 367.2883 33.51300 367.7704 32.70294 368.2526 32.71204 368.7347 33.64252 369.2168 35.11765 369.6989 37.49930 370.1810 40.12750 370.6631 42.49030 371.1453 44.25290 371.6274 46.27832 372.1095 48.79636 372.5916 51.72922 373.0737 54.43393 373.5558 56.84293 374.0380 59.14618 374.5201 61.53040 375.0022 64.14093 375.4843 66.19507 375.9664 67.39261 376.4485 68.26923 376.9307 70.03033 377.4128 72.89435 377.8949 75.67880 378.3770 78.05222 378.8591 79.98920 379.3412 80.95129 379.8234 80.80450 380.3055 80.13925 380.7876 79.63589 381.2697 79.26395 381.7518 78.59839 382.2339 77.51105 382.7161 76.08380 383.1982 74.55807 383.6803 72.93961 384.1624 70.86621 384.6445 68.21356 385.1266 64.91803 385.6088 60.52808 386.0909 54.62836 386.5730 48.76898 387.0551 45.04398 387.5372 42.95493 388.0193 41.00351 388.5015 38.44693 388.9836 35.64069 389.4657 32.84918 389.9478 30.07666 390.4299 27.62398 390.9120 25.90424 391.3942 24.54961 391.8763 23.13817 392.3584 21.44359 392.8405 19.73032 393.3226 18.19733 393.8047 16.78687 394.2869 15.23035 394.7690 13.36241 395.2511 11.35905 395.7332 9.190796 396.2154 6.263718 396.6975 4.420395 397.1796 4.790756 397.6617 6.357910 398.1438 7.369644 398.6259 7.384079 399.1081 7.030945 399.5902 6.362564 400.0723 5.307281 400.5544 4.450989 401.0365 4.024872 401.5186 3.615051 402.0008 2.823929 402.4829 1.082306 402.9650 6.5994002E-02 403.4471 0.3336490 403.9292 1.458282 404.4113 1.527496 404.8935 5.8212001E-02 405.3756 1.356400 405.8577 1.652069 406.3398 0.5402070 406.8219 0.5753170 407.3040 2.145889 407.7862 4.168182 408.2683 5.080826 408.7504 4.857147 409.2325 4.324005 409.7146 3.480072 410.1967 2.596252 410.6789 2.669540 411.1610 3.720932 411.6431 5.103027 412.1252 6.769897 412.6073 8.355988 413.0894 8.624542 413.5716 6.995300 414.0537 4.712784 414.5358 2.970154 415.0179 1.787949 415.5000 1.180862 415.9821 1.626328 416.4643 2.413071 416.9464 2.861877 417.4285 2.918671 417.9106 2.674866 418.3927 1.928604 418.8748 1.006546 419.3570 0.3055570 419.8391 0.1636510 420.3212 6.4925998E-02 420.8033 0.3027950 421.2854 0.8508450 421.7675 1.163086 422.2497 0.7528080 422.7318 0.3480680 423.2139 0.3551640 423.6960 0.9834440 424.1781 1.673248 424.6602 2.634720 425.1424 3.556259 425.6245 3.938522 426.1066 2.866867 426.5887 2.418381 427.0709 3.175385 427.5530 5.135925 428.0351 7.061142 428.5172 9.274445 428.9993 11.03038 429.4814 11.64465 429.9636 10.74295 430.4457 10.10175 430.9278 9.808945 431.4099 9.907074 431.8920 10.67801 432.3741 12.24254 432.8563 13.58421 433.3384 14.17999 433.8205 14.12601 434.3026 14.01512 434.7847 13.83398 435.2668 13.69424 435.7490 13.65225 436.2311 13.73465 436.7132 14.09265 437.1953 14.96062 437.6774 15.84683 438.1595 15.77173 438.6417 15.02106 439.1238 14.77747 439.6059 16.30055 440.0880 18.41548 440.5701 19.96771 441.0522 20.84123 441.5344 21.10580 442.0165 20.18248 442.4986 18.88263 442.9807 18.20576 443.4628 19.25029 443.9449 20.22581 444.4271 20.21455 444.9092 19.42197 445.3913 19.06612 445.8734 19.83759 446.3555 20.82204 446.8376 21.58365 447.3198 22.06297 447.8019 22.35881 448.2840 22.24301 448.7661 22.04124 449.2482 22.18202 449.7303 22.58516 450.2125 23.51517 450.6946 25.39143 451.1767 28.07927 451.6588 29.27838 452.1409 28.43710 452.6230 27.41599 453.1052 27.52258 453.5873 28.81937 454.0694 30.48386 454.5515 32.51433 455.0337 34.75429 455.5158 37.02689 455.9979 39.36559 456.4800 41.43967 456.9621 42.98582 457.4442 44.05949 457.9264 44.82059 458.4085 45.37498 458.8906 46.38936 459.3727 48.94650 459.8548 52.24030 460.3369 54.68941 460.8191 55.51662 461.3012 56.23714 461.7833 58.30226 462.2654 61.35176 462.7475 64.45164 463.2296 67.16330 463.7118 69.86832 464.1939 72.87524 464.6760 76.12119 465.1581 79.15646 465.6402 81.74898 466.1223 84.18219 466.6045 86.63635 467.0866 89.66309 467.5687 92.07838 468.0508 92.85831 468.5329 93.03163 469.0150 95.10983 469.4972 100.4147 469.9793 105.4938 470.4614 109.1873 470.9435 111.5042 471.4256 114.2545 471.9077 117.7725 472.3899 121.1579 472.8720 123.4861 473.3541 124.6664 473.8362 125.8576 474.3183 127.4450 474.8004 128.7852 475.2826 128.7160 475.7647 127.2677 476.2468 124.6349 476.7289 120.2671 477.2110 114.8737 477.6931 110.4053 478.1753 106.8504 478.6574 102.6441 479.1395 95.97154 479.6216 87.95013 480.1037 80.12251 480.5858 72.60269 481.0680 65.87393 481.5501 60.74911 482.0322 56.64153 482.5143 52.38437 482.9964 46.34967 483.4786 41.05515 483.9607 38.30228 484.4428 38.47281 484.9249 37.38467 485.4070 32.82950 485.8892 27.64755 486.3713 23.84999 486.8534 22.07680 487.3355 20.82944 487.8176 20.41418 488.2997 20.38464 488.7819 19.72830 489.2640 18.13190 489.7461 16.58578 490.2282 15.25562 490.7103 14.16718 491.1924 14.15347 491.6746 15.42404 492.1567 16.87936 492.6388 17.51407 493.1209 17.42294 493.6030 17.35596 494.0851 17.41333 494.5673 17.53412 495.0494 17.35449 495.5315 17.08722 496.0136 17.50159 496.4957 19.77744 496.9778 22.43622 497.4600 23.76285 497.9421 23.85440 498.4242 23.83337 498.9063 24.65646 499.3884 25.50806 499.8705 25.50577 500.3527 23.84793 500.8348 22.90817 501.3169 24.46338 501.7990 26.99570 502.2811 28.37549 502.7632 27.92416 503.2454 26.59082 503.7275 24.13950 504.2096 20.73117 504.6917 17.89871 505.1738 15.50848 505.6559 13.91235 506.1381 13.64838 506.6202 15.41373 507.1023 15.51392 507.5844 13.45374 508.0665 10.63138 508.5486 9.060547 509.0308 8.771271 509.5129 8.159119 509.9950 6.655945 510.4771 4.715363 510.9592 3.264709 511.4413 2.277618 511.9235 1.478851 512.4056 0.8231810 512.8877 0.1936040 513.3698 0.8292540 513.8519 2.341370 514.3340 3.245026 514.8162 2.021088 515.2983 1.1108000E-02 515.7804 1.270966 516.2625 1.022888 516.7446 0.2664490 517.2267 1.263702 517.7089 3.023010 518.1910 3.653992 518.6731 1.494965 519.1552 0.5618590 519.6373 1.414490 520.1194 0.9556270 520.6016 0.5126650 521.0837 0.1761170 521.5658 0.5518190 522.0479 0.2043150 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