#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:40:48 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1220 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100056.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_2100056 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 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 R060016.rod _rod_data_source.block 3500000 _rod_database.code 2100056 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 131.1509 0.0000000E+00 131.6331 0.4027250 132.1152 0.8873140 132.5973 1.781113 133.0794 1.134140 133.5615 0.2461090 134.0436 0.2930300 134.5258 0.2025600 135.0079 7.3654003E-02 135.4900 1.1581000E-02 135.9721 6.9687001E-02 136.4542 0.1571810 136.9363 0.3165440 137.4185 0.5326390 137.9006 0.6415410 138.3827 0.6019900 138.8648 0.5257420 139.3469 0.3542180 139.8290 0.1326450 140.3112 0.1291350 140.7933 0.6668240 141.2754 1.670090 141.7575 2.380066 142.2396 2.384079 142.7217 2.256668 143.2039 2.701782 143.6860 3.880341 144.1681 5.092270 144.6502 5.566986 145.1323 5.604797 145.6144 5.875107 146.0966 6.882721 146.5787 8.353348 147.0608 9.367233 147.5429 9.470718 148.0250 9.685150 148.5071 10.40724 148.9893 11.64536 149.4714 13.41331 149.9535 15.86763 150.4356 19.06355 150.9177 22.19476 151.3998 25.13052 151.8820 28.07997 152.3641 30.74501 152.8462 33.34630 153.3283 36.59462 153.8104 41.29167 154.2925 47.47508 154.7747 55.17543 155.2568 63.98669 155.7389 74.22301 156.2210 86.48001 156.7031 100.6734 157.1852 115.9058 157.6673 130.8970 158.1495 146.7114 158.6316 159.9286 159.1137 170.5565 159.5958 178.7387 160.0779 184.0047 160.5600 186.1219 161.0422 186.6307 161.5243 188.6067 162.0064 192.0472 162.4885 196.5703 162.9706 201.8357 163.4527 208.1430 163.9349 216.1108 164.4170 226.0603 164.8991 237.8119 165.3812 250.8804 165.8633 265.3016 166.3454 280.7329 166.8276 296.7878 167.3097 313.5372 167.7918 332.0699 168.2739 352.7148 168.7560 375.5986 169.2381 400.7691 169.7203 428.5447 170.2024 457.4190 170.6845 486.5817 171.1666 516.2040 171.6487 544.4129 172.1308 569.0220 172.6130 592.5854 173.0951 616.2946 173.5772 640.2155 174.0593 665.8947 174.5414 696.6335 175.0235 734.3229 175.5057 773.3196 175.9878 819.9426 176.4699 863.8093 176.9520 897.9772 177.4341 919.5582 177.9162 925.8307 178.3984 907.8441 178.8805 848.3378 179.3626 783.4993 179.8447 709.4997 180.3268 635.2625 180.8089 569.4969 181.2911 517.2321 181.7732 478.1338 182.2553 450.6007 182.7374 439.3955 183.2195 434.5134 183.7016 435.3078 184.1838 441.0206 184.6659 450.5267 185.1480 462.9907 185.6301 478.4197 186.1122 499.3303 186.5943 525.8546 187.0765 556.1208 187.5586 591.0895 188.0407 629.4714 188.5228 669.9192 189.0049 715.4594 189.4870 760.6912 189.9692 780.8469 190.4513 776.6239 190.9334 748.9259 191.4155 690.1381 191.8976 602.2753 192.3797 508.8682 192.8619 420.4884 193.3440 339.5653 193.8261 271.1512 194.3082 218.2652 194.7903 176.8234 195.2724 144.4019 195.7546 121.6716 196.2367 103.8931 196.7188 89.92903 197.2009 78.88356 197.6830 70.23738 198.1651 64.41521 198.6473 60.48872 199.1294 56.91510 199.6115 53.61743 200.0936 50.97043 200.5757 49.18819 201.0578 48.08075 201.5400 47.54611 202.0221 47.67674 202.5042 48.17038 202.9863 48.25169 203.4684 47.78044 203.9505 47.10228 204.4327 46.08292 204.9148 45.01793 205.3969 44.33897 205.8790 44.33838 206.3611 44.85655 206.8432 45.08426 207.3254 44.41502 207.8075 44.20312 208.2896 44.90302 208.7717 46.20093 209.2538 47.65976 209.7359 49.00963 210.2181 50.26631 210.7002 51.51958 211.1823 52.49387 211.6644 53.76462 212.1465 55.59644 212.6286 57.79710 213.1108 60.00923 213.5929 61.97569 214.0750 63.74260 214.5571 65.93036 215.0392 68.65230 215.5213 71.63629 216.0035 74.81464 216.4856 78.19527 216.9677 81.80872 217.4498 85.73616 217.9319 89.91655 218.4140 93.85977 218.8962 97.40077 219.3783 100.8955 219.8604 105.2889 220.3425 109.9284 220.8246 113.1360 221.3067 114.1220 221.7889 112.5151 222.2710 107.3441 222.7531 96.71698 223.2352 84.85910 223.7173 73.10713 224.1994 61.66451 224.6816 51.06802 225.1637 41.42990 225.6458 33.14761 226.1279 26.75360 226.6100 23.14359 227.0921 20.47664 227.5743 17.65971 228.0564 14.73331 228.5385 11.96643 229.0206 9.389893 229.5027 7.179535 229.9848 5.672028 230.4670 5.219101 230.9491 5.018646 231.4312 4.253204 231.9133 2.914764 232.3954 1.957260 232.8775 2.265106 233.3597 3.010208 233.8418 3.048294 234.3239 1.998062 234.8060 0.7005160 235.2881 9.2377000E-02 235.7702 0.2509920 236.2524 0.3709110 236.7345 8.6227000E-02 237.2166 0.3524780 237.6987 0.7907560 238.1808 1.233200 238.6629 1.509415 239.1451 1.267044 239.6272 0.3504640 240.1093 0.2549740 240.5914 1.7654000E-02 241.0735 0.5701600 241.5556 1.042847 242.0378 1.353348 242.5199 1.557129 243.0020 1.738342 243.4841 1.921158 243.9662 1.981903 244.4483 1.627686 244.9305 1.323792 245.4126 1.442108 245.8947 2.047699 246.3768 2.818771 246.8589 3.385406 247.3410 3.813599 247.8232 3.802948 248.3053 2.691818 248.7874 1.612839 249.2695 1.383759 249.7516 2.086731 250.2337 3.084381 250.7159 3.512665 251.1980 3.123657 251.6801 2.819565 252.1622 2.581772 252.6443 2.443634 253.1264 2.487320 253.6086 2.688141 254.0907 2.899979 254.5728 2.953613 255.0549 2.846634 255.5370 2.565125 256.0191 1.973236 256.5013 1.348907 256.9834 0.7345730 257.4655 0.2010350 257.9476 7.1106002E-02 258.4297 0.1819920 258.9118 1.210052 259.3940 1.731186 259.8761 1.499496 260.3582 1.093124 260.8403 0.7266080 261.3224 0.4531250 261.8045 0.2875820 262.2867 0.2715300 262.7688 0.4606780 263.2509 0.3993230 263.7330 0.1100770 264.2151 0.6278690 264.6972 0.9991460 265.1794 1.201599 265.6615 1.230347 266.1436 1.032806 266.6257 0.5847170 267.1078 0.5634920 267.5899 1.265182 268.0721 2.005219 268.5542 2.626984 269.0363 3.060028 269.5184 3.116455 270.0005 2.563065 270.4826 1.489258 270.9648 1.245987 271.4469 2.365601 271.9290 3.557251 272.4111 4.442062 272.8932 5.031006 273.3753 5.388504 273.8575 5.516418 274.3396 5.464874 274.8217 5.497055 275.3038 5.378159 275.7859 5.571472 276.2680 6.434509 276.7502 7.706345 277.2323 8.819611 277.7144 9.468460 278.1965 9.871902 278.6786 10.71046 279.1607 12.06122 279.6429 13.56129 280.1250 15.42754 280.6071 17.34523 281.0892 18.53830 281.5713 18.56525 282.0534 18.26358 282.5356 19.47565 283.0177 22.56743 283.4998 25.48245 283.9819 27.41499 284.4640 28.93472 284.9461 30.91904 285.4283 33.62024 285.9104 36.73183 286.3925 39.96625 286.8746 43.36427 287.3567 46.52887 287.8388 49.24959 288.3210 51.76009 288.8031 54.32076 289.2852 56.99461 289.7673 59.73967 290.2494 62.50397 290.7315 65.32178 291.2137 68.12924 291.6958 70.98985 292.1779 73.79266 292.6600 76.13205 293.1421 77.95912 293.6242 80.30742 294.1064 84.29356 294.5885 89.58516 295.0706 94.29309 295.5527 97.80981 296.0348 100.9715 296.5169 104.3762 296.9991 108.0691 297.4812 112.2175 297.9633 117.0159 298.4454 122.2326 298.9275 127.2111 299.4096 131.7264 299.8918 136.2477 300.3739 141.1889 300.8560 146.4955 301.3381 151.7049 301.8202 156.6997 302.3023 161.4357 302.7845 165.9725 303.2666 170.2846 303.7487 174.2794 304.2308 178.0849 304.7129 181.5690 305.1950 184.4686 305.6772 187.2447 306.1593 188.6201 306.6414 186.5979 307.1235 181.0448 307.6056 174.3165 308.0877 167.0713 308.5699 159.4247 309.0520 151.3543 309.5341 142.5127 310.0162 134.0493 310.4983 127.6891 310.9804 123.0569 311.4626 118.3328 311.9447 111.9188 312.4268 105.4212 312.9089 101.4109 313.3910 100.3617 313.8731 100.6839 314.3553 101.6435 314.8374 102.9886 315.3195 103.8886 315.8016 103.5457 316.2837 103.0164 316.7658 103.3935 317.2480 104.7223 317.7301 106.5976 318.2122 108.9014 318.6943 111.5777 319.1764 114.3847 319.6585 117.0336 320.1407 120.1445 320.6228 124.2468 321.1049 129.2711 321.5870 134.7839 322.0691 140.6491 322.5512 146.8636 323.0334 153.2968 323.5155 159.7994 323.9976 166.8301 324.4797 174.5442 324.9618 182.9619 325.4439 192.0866 325.9261 202.0164 326.4082 212.5559 326.8903 223.6717 327.3724 235.2547 327.8545 247.2117 328.3366 259.7182 328.8188 272.4536 329.3009 285.3246 329.7830 298.5914 330.2651 310.7625 330.7472 320.7025 331.2293 328.4243 331.7115 333.1895 332.1936 334.8695 332.6757 333.4936 333.1578 328.6742 333.6399 320.3909 334.1220 310.0802 334.6042 297.8238 335.0863 284.2239 335.5684 271.8294 336.0505 260.2038 336.5326 250.3176 337.0147 242.7510 337.4969 237.4202 337.9790 233.9799 338.4611 232.3512 338.9432 232.5603 339.4253 234.5094 339.9074 238.2717 340.3896 243.1487 340.8717 248.9814 341.3538 255.7297 341.8359 263.4151 342.3180 272.1585 342.8001 281.5473 343.2823 291.3382 343.7644 301.6265 344.2465 311.3092 344.7286 321.2683 345.2107 329.9690 345.6928 336.1311 346.1750 339.5758 346.6571 339.5623 347.1392 335.3264 347.6213 326.3490 348.1034 314.7027 348.5855 300.3171 349.0677 283.2676 349.5498 262.0465 350.0319 237.5401 350.5140 213.6763 350.9961 192.5224 351.4782 173.8873 351.9604 156.8498 352.4425 140.5437 352.9246 126.3304 353.4067 115.1120 353.8888 106.1781 354.3709 98.25468 354.8531 90.81256 355.3352 84.22510 355.8173 79.33199 356.2994 76.44812 356.7815 74.58162 357.2636 73.71626 357.7458 73.76433 358.2279 74.69916 358.7100 76.52049 359.1921 79.22321 359.6742 82.85887 360.1563 87.60747 360.6385 91.91460 361.1206 95.03159 361.6027 98.61812 362.0848 103.7199 362.5669 110.0191 363.0490 116.5144 363.5312 122.4833 364.0133 128.0840 364.4954 134.4137 364.9775 142.0643 365.4596 149.6942 365.9417 156.8546 366.4239 163.8192 366.9060 170.9475 367.3881 178.4286 367.8702 186.2271 368.3523 194.2788 368.8344 202.6789 369.3166 211.1262 369.7987 219.2570 370.2808 227.8075 370.7629 237.2806 371.2450 247.7627 371.7271 259.1521 372.2093 271.3928 372.6914 284.7970 373.1735 297.5039 373.6556 308.6913 374.1377 320.0185 374.6198 332.1163 375.1020 344.8099 375.5841 357.5717 376.0662 370.1797 376.5483 382.4236 377.0304 393.1208 377.5125 402.8997 377.9947 409.8590 378.4768 413.9332 378.9589 415.1678 379.4410 413.2381 379.9231 408.1099 380.4052 400.8645 380.8874 393.1471 381.3695 385.2893 381.8516 375.8691 382.3337 364.6781 382.8158 351.9685 383.2979 337.5695 383.7801 321.6272 384.2622 304.6264 384.7443 286.7967 385.2264 268.2400 385.7085 249.2051 386.1906 228.9088 386.6728 209.2816 387.1549 190.9770 387.6370 173.7890 388.1191 157.5272 388.6012 141.9653 389.0833 127.3819 389.5655 114.3712 390.0476 103.0079 390.5297 92.89970 391.0118 84.51485 391.4939 77.00012 391.9760 69.73795 392.4582 62.63710 392.9403 56.09753 393.4224 50.52818 393.9045 45.84230 394.3866 41.50708 394.8687 37.41833 395.3509 33.75214 395.8330 30.73634 396.3151 28.23785 396.7972 25.86263 397.2793 23.48018 397.7614 21.13277 398.2436 18.74365 398.7257 16.29553 399.2078 14.26801 399.6899 13.14621 400.1720 12.59769 400.6541 11.84682 401.1363 10.82271 401.6184 9.682617 402.1005 8.350174 402.5826 6.968643 403.0647 5.977676 403.5468 5.581009 404.0290 5.439255 404.5111 5.063400 404.9932 4.433014 405.4753 3.864716 405.9574 3.516373 406.4395 3.194077 406.9217 2.718613 407.4038 2.072571 407.8859 1.296066 408.3680 0.3441470 408.8501 0.7328030 409.3322 1.309586 409.8144 0.9396360 410.2965 0.6529240 410.7786 0.9385220 411.2607 1.531448 411.7428 1.937576 412.2249 1.944550 412.7071 1.764572 413.1892 1.818329 413.6713 2.328354 414.1534 2.674759 414.6355 2.634857 415.1176 2.601700 415.5998 3.030197 416.0819 3.831238 416.5640 4.381790 417.0461 4.019272 417.5282 2.721375 418.0103 2.213943 418.4925 3.594849 418.9746 4.590256 419.4567 4.450058 419.9388 3.701706 420.4209 3.059250 420.9030 2.845001 421.3852 2.939514 421.8673 3.162827 422.3494 3.686432 422.8315 3.892624 423.3136 3.437546 423.7957 2.892120 424.2779 2.719055 424.7600 2.857018 425.2421 2.788040 425.7242 1.867874 426.2063 0.2327880 426.6884 0.7241360 427.1706 0.7166900 427.6527 0.4826200 428.1348 0.2260890 428.6169 7.0340000E-03 429.0990 7.1898997E-02 429.5811 5.4320998E-02 430.0633 0.2574460 430.5454 0.2622830 431.0275 5.6350999E-02 431.5096 0.2916560 431.9917 1.400482 432.4738 2.795029 432.9560 3.890518 433.4381 4.688675 433.9202 5.281555 434.4023 5.584961 434.8844 5.747299 435.3665 6.020233 435.8487 6.429611 436.3308 6.907196 436.8129 7.316269 437.2950 7.766647 437.7771 8.633629 438.2592 10.42259 438.7414 12.09977 439.2235 13.00333 439.7056 13.36655 440.1877 13.69136 440.6698 14.12614 441.1519 14.75190 441.6341 15.74292 442.1162 17.23901 442.5983 18.70533 443.0804 20.00742 443.5625 21.35159 444.0446 22.86999 444.5268 24.58012 445.0089 26.53400 445.4910 28.82214 445.9731 31.37612 446.4552 33.55441 446.9373 34.55576 447.4195 36.17522 447.9016 38.99734 448.3837 42.42474 448.8658 45.70850 449.3479 48.64297 449.8300 51.69305 450.3122 55.56378 450.7943 60.49390 451.2764 65.34946 451.7585 69.23680 452.2406 73.91357 452.7227 80.21715 453.2049 87.86114 453.6870 96.10734 454.1691 104.5460 454.6512 113.2884 455.1333 122.8191 455.6154 133.3566 456.0976 143.9616 456.5797 154.1644 457.0618 164.4335 457.5439 175.4421 458.0260 187.2071 458.5081 198.9220 458.9903 209.7410 459.4724 219.9260 459.9545 230.5902 460.4366 242.0634 460.9187 253.4146 461.4008 263.5520 461.8830 273.0574 462.3651 283.3471 462.8472 294.7690 463.3293 307.0011 463.8114 319.8942 464.2935 333.4238 464.7756 347.5294 465.2578 362.1977 465.7399 377.3965 466.2220 392.8422 466.7041 408.4823 467.1862 424.6400 467.6683 441.6149 468.1505 459.0419 468.6326 476.9657 469.1147 495.1349 469.5968 512.4716 470.0789 528.3204 470.5610 542.8044 471.0432 556.4126 471.5253 570.8638 472.0074 582.2501 472.4895 590.8531 472.9716 595.8548 473.4537 596.9777 473.9359 593.8795 474.4180 585.2794 474.9001 569.1638 475.3822 545.0910 475.8643 518.5660 476.3464 488.7229 476.8286 456.9813 477.3107 422.7393 477.7928 387.3011 478.2749 352.1855 478.7570 317.7065 479.2391 284.9811 479.7213 256.1686 480.2034 231.3205 480.6855 208.9120 481.1676 188.6025 481.6497 170.7085 482.1318 155.3791 482.6140 142.4246 483.0961 131.0856 483.5782 121.2383 484.0603 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511.0588 0.7592770 511.5410 9.5794998E-02 512.0231 0.4480900 512.5052 0.8623660 512.9873 1.149658 513.4694 1.304077 513.9515 1.235779 514.4337 1.073914 514.9158 0.9564060 515.3979 0.9241790 515.8800 0.9326930 516.3621 0.9795680 516.8442 1.076370 517.3264 0.8837430 517.8085 0.3800660 518.2906 0.3718260 518.7727 1.403824 519.2548 2.608856 519.7369 3.836456 520.2191 5.080078 520.7012 6.314865 521.1833 7.380783 521.6654 8.294037 522.1475 9.532043 522.6296 11.39969 523.1118 13.33853 523.5939 14.67662 524.0760 15.48920 524.5581 16.21349 525.0402 16.58052 525.5223 17.13719 526.0045 18.34981 526.4866 20.11876 526.9687 22.09341 527.4508 24.11790 527.9329 26.24008 528.4150 28.56151 528.8972 31.20923 529.3793 33.74289 529.8614 35.94492 530.3435 38.22452 530.8256 41.05692 531.3077 44.16396 531.7899 46.75865 532.2720 48.29729 532.7541 49.38029 533.2362 51.64774 533.7183 55.54871 534.2004 59.38828 534.6826 63.35155 535.1647 66.80563 535.6468 69.28879 536.1289 70.86691 536.6110 71.89696 537.0931 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