#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:57:54 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1021 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100044.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_2100044 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 3' _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 R060016.rod _rod_data_source.block 3500000 _rod_database.code 2100044 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 141.1358 0.0000000E+00 141.6179 5.0841998E-02 142.1000 0.2576900 142.5821 0.8793030 143.0643 1.278076 143.5464 2.554871 144.0285 3.383423 144.5106 2.658875 144.9927 1.794769 145.4748 0.4512940 145.9570 1.004547 146.4391 1.426849 146.9212 6.9091998E-02 147.4033 1.391541 147.8854 2.161896 148.3675 1.363556 148.8497 1.224365 149.3318 2.109009 149.8139 3.771454 150.2960 5.027496 150.7781 5.229187 151.2602 5.467926 151.7424 6.316620 152.2245 7.737579 152.7066 9.770844 153.1887 12.44525 153.6708 15.72537 154.1529 19.51013 154.6351 23.70239 155.1172 28.47012 155.5993 33.90729 156.0814 38.69458 156.5635 45.55725 157.0456 55.32260 157.5278 67.90552 158.0099 81.74872 158.4920 97.78384 158.9741 114.5137 159.4562 130.6696 159.9383 147.3317 160.4205 162.1567 160.9026 173.9992 161.3847 182.7134 161.8668 190.5314 162.3489 197.5761 162.8310 204.3422 163.3132 211.4037 163.7953 218.4504 164.2774 226.2386 164.7595 235.0863 165.2416 245.0510 165.7237 256.1518 166.2059 268.6489 166.6880 282.2884 167.1701 296.6985 167.6522 310.2728 168.1343 325.4467 168.6164 344.0079 169.0986 366.4174 169.5807 391.3365 170.0628 417.0172 170.5449 444.5584 171.0270 475.9477 171.5091 511.4112 171.9913 551.5443 172.4734 597.2331 172.9555 649.2385 173.4376 705.4089 173.9197 762.5654 174.4018 822.2599 174.8840 888.4592 175.3661 967.1509 175.8482 1051.815 176.3303 1138.185 176.8124 1232.972 177.2945 1311.854 177.7767 1355.988 178.2588 1364.856 178.7409 1334.244 179.2230 1240.636 179.7051 1108.221 180.1872 980.5129 180.6694 859.9120 181.1515 753.5193 181.6336 673.1687 182.1157 617.7442 182.5978 579.7615 183.0799 556.5403 183.5621 546.5638 184.0442 545.9928 184.5263 554.0320 185.0084 571.0026 185.4905 597.2692 185.9726 632.7953 186.4547 678.8013 186.9369 737.2405 187.4190 807.6663 187.9011 887.1024 188.3832 980.3358 188.8653 1078.509 189.3474 1174.477 189.8296 1270.410 190.3117 1334.367 190.7938 1340.912 191.2759 1292.010 191.7580 1199.167 192.2401 1050.051 192.7223 865.9561 193.2044 703.5541 193.6865 561.2835 194.1686 441.5517 194.6507 350.2197 195.1328 286.2731 195.6150 236.6794 196.0971 201.5744 196.5792 178.6811 197.0613 158.4299 197.5434 140.6685 198.0255 125.6184 198.5077 114.0935 198.9898 106.1164 199.4719 99.97318 199.9540 95.54633 200.4361 92.65485 200.9182 90.46393 201.4004 89.17566 201.8825 87.99869 202.3646 85.91116 202.8467 82.74896 203.3288 80.22910 203.8109 78.86478 204.2931 78.55096 204.7752 78.22769 205.2573 77.91183 205.7394 77.35800 206.2215 76.22778 206.7036 74.42392 207.1858 72.54391 207.6679 70.46976 208.1500 68.28784 208.6321 67.55176 209.1142 68.68716 209.5963 70.46472 210.0785 71.57468 210.5606 71.84619 211.0427 72.01636 211.5248 72.06870 212.0069 72.02676 212.4890 73.09161 212.9712 75.76035 213.4533 78.78693 213.9354 80.44839 214.4175 79.91751 214.8996 80.59732 215.3817 83.44315 215.8639 88.42679 216.3460 93.80765 216.8281 99.45465 217.3102 105.6961 217.7923 112.7303 218.2744 120.4465 218.7566 129.5125 219.2387 140.5699 219.7208 153.8178 220.2029 165.0421 220.6850 175.0274 221.1671 181.9265 221.6493 183.7056 222.1314 180.4038 222.6135 171.7487 223.0956 156.6994 223.5777 134.7756 224.0598 113.7173 224.5420 92.41681 225.0241 72.99380 225.5062 57.55759 225.9883 47.31030 226.4704 38.77750 226.9525 31.55667 227.4347 25.57159 227.9168 20.47659 228.3989 16.40945 228.8810 13.08127 229.3631 10.28635 229.8452 8.108643 230.3274 6.264496 230.8095 4.790192 231.2916 3.705475 231.7737 2.432526 232.2558 0.7643740 232.7379 0.8766780 233.2201 1.975677 233.7022 2.086731 234.1843 2.553925 234.6664 3.888733 235.1485 6.105804 235.6306 7.370087 236.1128 7.160248 236.5949 6.543915 237.0770 6.578400 237.5591 7.762726 238.0412 8.626556 238.5233 8.816345 239.0055 8.329559 239.4876 8.002991 239.9697 8.011536 240.4518 7.981171 240.9339 7.536224 241.4160 6.373230 241.8982 5.403473 242.3803 4.881409 242.8624 4.782928 243.3445 4.376007 243.8266 3.482300 244.3087 2.477875 244.7909 1.642853 245.2730 0.9078980 245.7551 0.5014340 246.2372 0.5166630 246.7193 0.9334720 247.2014 1.484802 247.6836 2.414093 248.1657 3.194427 248.6478 3.404663 249.1299 2.857422 249.6120 2.111389 250.0941 0.9728390 250.5762 0.4161990 251.0584 0.7645260 251.5405 0.6197510 252.0226 2.116760 252.5047 2.509949 252.9868 1.188324 253.4689 0.2066960 253.9511 4.8340000E-02 254.4332 0.2257690 254.9153 9.7015001E-02 255.3974 1.300140 255.8795 2.678619 256.3617 3.873535 256.8438 5.114563 257.3259 5.564941 257.8080 4.843201 258.2901 3.306274 258.7722 2.395142 259.2544 2.457062 259.7365 2.548553 260.2186 2.017456 260.7007 0.4098510 261.1828 0.4399410 261.6649 0.2127690 262.1471 0.7497560 262.6292 1.466949 263.1113 1.850159 263.5934 2.130524 264.0755 2.436035 264.5576 2.824982 265.0398 2.992950 265.5219 2.779785 266.0040 2.445160 266.4861 2.623810 266.9682 3.439911 267.4503 4.470856 267.9325 5.596405 268.4146 6.950958 268.8967 7.875183 269.3788 8.244843 269.8609 8.322968 270.3430 8.564178 270.8252 8.983185 271.3073 9.515808 271.7894 10.10297 272.2715 10.72787 272.7536 11.62085 273.2357 12.93698 273.7179 14.26367 274.2000 14.81894 274.6821 14.34457 275.1642 14.21249 275.6463 15.05112 276.1284 16.86011 276.6106 18.17917 277.0927 18.79810 277.5748 19.37988 278.0569 20.78430 278.5390 23.06424 279.0211 25.69659 279.5032 28.66214 279.9854 31.87469 280.4675 34.73840 280.9496 37.19141 281.4317 39.52078 281.9138 41.92032 282.3959 44.38092 282.8781 47.26855 283.3602 50.83112 283.8423 54.89166 284.3244 58.48331 284.8065 61.53732 285.2886 64.66837 285.7708 68.44916 286.2529 72.85358 286.7350 77.45419 287.2171 82.19318 287.6992 87.06241 288.1813 91.81778 288.6635 96.44904 289.1456 101.4464 289.6277 107.5802 290.1098 114.5898 290.5919 120.6539 291.0740 125.3806 291.5562 129.4106 292.0383 133.6933 292.5204 138.2120 293.0025 142.7013 293.4846 147.0210 293.9667 151.3596 294.4489 156.1274 294.9310 161.2931 295.4131 166.7879 295.8952 172.7175 296.3773 179.0562 296.8594 185.5414 297.3416 191.8549 297.8237 198.2671 298.3058 205.2614 298.7879 212.9238 299.2700 221.3831 299.7521 230.4756 300.2343 240.3029 300.7164 250.7850 301.1985 262.4973 301.6806 274.8383 302.1627 286.6156 302.6448 297.8546 303.1270 308.8932 303.6091 320.9312 304.0912 332.9644 304.5733 343.5126 305.0554 352.6904 305.5375 359.5338 306.0197 362.9603 306.5018 363.0102 306.9839 359.9040 307.4660 353.3065 307.9481 343.7652 308.4302 332.0089 308.9124 317.3227 309.3945 301.1728 309.8766 284.0244 310.3587 266.0615 310.8408 248.9156 311.3229 232.1354 311.8051 217.0334 312.2872 205.6236 312.7693 199.6521 313.2514 195.0914 313.7335 188.8284 314.2156 181.9269 314.6978 177.3939 315.1799 178.2399 315.6620 180.9608 316.1441 183.0120 316.6262 183.5897 317.1083 184.5468 317.5905 186.7896 318.0726 189.9081 318.5547 193.2303 319.0368 196.3433 319.5189 199.7245 320.0010 203.4350 320.4832 207.3824 320.9653 212.2407 321.4474 218.3345 321.9295 225.3976 322.4116 233.1201 322.8937 241.1649 323.3759 250.1323 323.8580 260.3330 324.3401 271.7229 324.8222 283.7655 325.3043 295.5653 325.7864 308.4313 326.2686 323.3714 326.7507 341.0111 327.2328 360.1420 327.7149 380.4197 328.1970 401.7839 328.6791 425.6109 329.1613 454.4274 329.6434 483.4704 330.1255 510.3910 330.6076 536.0013 331.0897 558.4474 331.5718 579.9324 332.0540 598.1297 332.5361 606.7050 333.0182 604.6108 333.5003 594.3501 333.9824 576.1041 334.4645 547.2294 334.9467 517.7976 335.4288 486.8316 335.9109 456.1920 336.3930 429.1732 336.8751 404.8690 337.3572 385.7801 337.8394 372.7947 338.3215 366.1356 338.8036 362.7366 339.2857 362.5551 339.7678 365.7212 340.2499 372.5592 340.7321 383.0550 341.2142 396.6573 341.6963 413.4695 342.1784 433.1701 342.6605 454.2253 343.1426 476.5065 343.6248 499.9019 344.1069 525.3729 344.5890 552.3999 345.0711 576.8522 345.5532 598.7520 346.0353 616.4848 346.5175 627.0879 346.9996 630.6171 347.4817 625.4618 347.9638 609.7298 348.4459 584.4069 348.9280 552.0264 349.4102 512.1929 349.8923 468.3979 350.3744 423.6527 350.8565 378.8532 351.3386 336.4526 351.8207 297.1515 352.3029 261.8419 352.7850 231.7129 353.2671 206.4727 353.7492 184.3519 354.2313 163.7094 354.7134 145.1164 355.1956 129.3780 355.6777 117.6032 356.1598 108.4187 356.6419 100.3501 357.1240 93.44855 357.6061 88.27142 358.0883 85.84671 358.5704 84.88708 359.0525 84.21234 359.5346 83.41418 360.0167 83.58252 360.4988 85.29071 360.9810 88.33289 361.4631 92.33835 361.9452 97.64297 362.4273 103.3766 362.9094 108.8784 363.3915 113.8648 363.8737 120.0984 364.3558 128.5076 364.8379 138.1617 365.3200 148.0565 365.8021 158.9821 366.2842 169.2957 366.7664 177.7019 367.2485 184.1476 367.7306 192.2357 368.2127 203.2404 368.6948 215.5378 369.1769 228.1300 369.6591 240.8852 370.1412 254.1108 370.6233 267.8481 371.1054 282.1110 371.5875 296.9474 372.0696 311.3000 372.5518 327.3413 373.0339 346.2465 373.5160 368.9913 373.9981 392.0851 374.4802 415.7924 374.9623 439.8750 375.4445 463.7253 375.9266 487.7195 376.4087 511.1561 376.8908 534.3474 377.3729 557.2938 377.8550 577.0339 378.3372 593.7905 378.8193 606.3095 379.3014 612.4896 379.7835 612.1956 380.2656 609.5197 380.7477 605.1666 381.2299 599.0042 381.7120 590.6262 382.1941 580.1041 382.6762 567.2572 383.1583 552.5118 383.6404 535.4468 384.1226 514.9210 384.6047 490.7246 385.0868 463.5304 385.5689 432.2838 386.0510 398.0942 386.5331 364.7595 387.0153 333.6736 387.4974 304.3653 387.9795 275.5532 388.4616 247.2379 388.9437 221.1500 389.4258 199.0868 389.9080 179.9061 390.3901 162.3774 390.8722 146.2585 391.3543 131.4648 391.8364 118.1355 392.3185 106.3209 392.8007 95.71552 393.2828 86.46500 393.7649 78.18301 394.2470 70.77722 394.7291 64.37021 395.2112 58.39948 395.6934 52.46869 396.1755 46.88220 396.6576 42.09894 397.1397 38.83752 397.6218 35.81097 398.1039 32.77362 398.5861 29.74847 399.0682 26.21439 399.5503 20.69931 400.0324 15.50507 400.5145 12.39633 400.9966 13.25305 401.4788 13.53909 401.9609 12.80917 402.4430 11.28018 402.9251 9.746887 403.4072 8.080658 403.8893 6.603729 404.3714 5.542786 404.8535 5.042786 405.3357 4.278809 405.8178 3.146759 406.2999 1.902191 406.7820 0.9021910 407.2641 0.1560360 407.7462 0.3726200 408.2284 0.4862060 408.7105 0.3816530 409.1926 1.337921 409.6747 3.496277 410.1568 5.666473 410.6389 6.819458 411.1211 7.065247 411.6032 7.018066 412.0853 6.613403 412.5674 6.287872 413.0495 7.000519 413.5316 8.527985 414.0138 9.707916 414.4959 9.912537 414.9780 9.383575 415.4601 8.146240 415.9422 6.125671 416.4243 4.584930 416.9065 5.005005 417.3886 6.466614 417.8707 7.598938 418.3528 8.013977 418.8349 7.881561 419.3170 6.955200 419.7992 5.439240 420.2813 4.315979 420.7634 4.545715 421.2455 4.945984 421.7276 4.647797 422.2097 3.108337 422.6919 1.855347 423.1740 1.556335 423.6561 1.706177 424.1382 1.528351 424.6203 0.5430300 425.1024 0.4204710 425.5846 1.130646 426.0667 1.565521 426.5488 2.095428 427.0309 2.611206 427.5130 3.323151 427.9951 4.439240 428.4773 6.322845 428.9594 7.832764 429.4415 8.907867 429.9236 9.558624 430.4057 9.670441 430.8878 8.990021 431.3700 8.566711 431.8521 8.927551 432.3342 10.07495 432.8163 11.25623 433.2984 12.50955 433.7805 13.67850 434.2627 14.45007 434.7448 14.88516 435.2269 15.62823 435.7090 17.00607 436.1911 18.62915 436.6732 19.62497 437.1554 20.06616 437.6375 20.52637 438.1196 21.43134 438.6017 22.58508 439.0838 23.56934 439.5659 24.25232 440.0481 25.23801 440.5302 27.61401 441.0123 30.56531 441.4944 32.72458 441.9765 32.36279 442.4586 32.01328 442.9408 33.38611 443.4229 36.31805 443.9050 39.35416 444.3871 42.41956 444.8692 45.02158 445.3513 46.69794 445.8335 46.44800 446.3156 46.95996 446.7977 48.97504 447.2798 52.00342 447.7619 55.19400 448.2440 58.30212 448.7262 61.74625 449.2083 65.56528 449.6904 69.77213 450.1725 74.39755 450.6546 79.43652 451.1367 84.83081 451.6189 90.52066 452.1010 96.54428 452.5831 102.8017 453.0652 109.1822 453.5473 115.9973 454.0294 124.1441 454.5116 133.7256 454.9937 144.1070 455.4758 155.2043 455.9579 166.9523 456.4400 179.0081 456.9221 191.4385 457.4043 204.9573 457.8864 220.6775 458.3685 238.0444 458.8506 256.2252 459.3327 275.3598 459.8148 294.1972 460.2970 310.5286 460.7791 325.3136 461.2612 341.1448 461.7433 359.8477 462.2254 380.0359 462.7076 400.3475 463.1897 420.8430 463.6718 441.5150 464.1539 460.6270 464.6360 480.5327 465.1181 503.2689 465.6003 531.1165 466.0824 559.9844 466.5645 588.4929 467.0466 616.9525 467.5287 646.7361 468.0108 677.8111 468.4930 710.5157 468.9751 745.2534 469.4572 782.5474 469.9393 819.7403 470.4214 857.5938 470.9035 894.2341 471.3857 928.0461 471.8678 959.7902 472.3499 986.8044 472.8320 1009.990 473.3141 1028.099 473.7962 1038.094 474.2784 1040.367 474.7605 1031.513 475.2426 1008.628 475.7247 972.4095 476.2068 927.0485 476.6889 872.0886 477.1711 811.2248 477.6532 745.0701 478.1353 675.9692 478.6174 610.2431 479.0995 549.3785 479.5816 493.2260 480.0638 442.2809 480.5459 396.3208 481.0280 355.4595 481.5101 320.4522 481.9922 289.9979 482.4743 263.8444 482.9565 242.0529 483.4386 222.7017 483.9207 205.6404 484.4028 190.5283 484.8849 177.0384 485.3670 165.5117 485.8492 155.3658 486.3313 146.6849 486.8134 139.3992 487.2955 132.9897 487.7776 127.8051 488.2597 123.2474 488.7419 119.0302 489.2240 115.0691 489.7061 112.1229 490.1882 110.3940 490.6703 109.4041 491.1524 108.5091 491.6346 107.6070 492.1167 107.6367 492.5988 108.9897 493.0809 111.1597 493.5630 112.6842 494.0451 113.6009 494.5273 114.9523 495.0094 117.3492 495.4915 120.6408 495.9736 124.7201 496.4557 129.5981 496.9378 134.5436 497.4200 139.1321 497.9021 143.2783 498.3842 146.7589 498.8663 149.5708 499.3484 151.6995 499.8305 153.5094 500.3127 154.6719 500.7948 154.3442 501.2769 152.7395 501.7590 149.1389 502.2411 142.8623 502.7232 133.5194 503.2054 123.6860 503.6875 113.5725 504.1696 103.2365 504.6517 92.77808 505.1338 81.39276 505.6159 71.33704 506.0981 63.06995 506.5802 56.11319 507.0623 49.39725 507.5444 42.74615 508.0265 36.64783 508.5086 31.29614 508.9908 26.62778 509.4729 22.04095 509.9550 17.49908 510.4371 13.43298 510.9192 10.42294 511.4013 8.273315 511.8835 6.302979 512.3655 4.405853 512.8477 2.643921 513.3298 1.200500 513.8119 4.2022999E-02 514.2940 1.369873 514.7761 3.382538 515.2582 5.162720 515.7404 6.094513 516.2225 6.191101 516.7046 5.601227 517.1867 3.611328 517.6688 1.471283 518.1509 4.4799998E-02 518.6331 0.2279660 519.1152 0.4854430 519.5973 0.3745120 520.0794 0.5169980 520.5615 1.708221 521.0436 4.627258 521.5258 7.634979 522.0079 10.44366 522.4900 13.05881 522.9721 15.78040 523.4542 18.70917 523.9363 21.29095 524.4185 22.97134 524.9006 23.80313 525.3827 25.51056 525.8648 28.17728 526.3469 31.35684 526.8290 34.49020 527.3112 37.71313 527.7933 41.65576 528.2754 46.80466 528.7575 52.20032 529.2396 56.53427 529.7217 60.21304 530.2039 64.32764 530.6860 69.86044 531.1681 75.75760 531.6502 81.11246 532.1323 85.93494 532.6144 91.59421 533.0966 99.98184 533.5787 108.5675 534.0608 115.5968 534.5429 119.2385 535.0250 123.7719 535.5071 130.6773 535.9893 138.1707 536.4714 143.5947 536.9535 146.7612 537.4356 148.2108 537.9177 147.9498 538.3998 146.0444 538.8820 142.5623 539.3641 137.2416 539.8462 131.7765 540.3283 127.2122 540.8104 123.4868 541.2925 120.1627 541.7747 117.3054 542.2568 114.4149 542.7389 110.2868 543.2210 105.7310 543.7031 102.6823 544.1852 101.8993 544.6674 102.4580 545.1495 103.7845 545.6316 105.8212 546.1137 108.4216 546.5958 111.7120 547.0779 115.3882 547.5601 119.0695 548.0422 122.7198 548.5243 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