#\#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
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426.5887 2.418381
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428.0351 7.061142
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429.4814 11.64465
429.9636 10.74295
430.4457 10.10175
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431.4099 9.907074
431.8920 10.67801
432.3741 12.24254
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434.7847 13.83398
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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
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457.9264 44.82059
458.4085 45.37498
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459.8548 52.24030
460.3369 54.68941
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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
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