#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:45:41 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1253 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100061.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_2100061
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        '4 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            R100171.rod
_rod_data_source.block           3500000
_rod_database.code               2100061
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
137.3708 0.0000000E+00
137.8529 6.3169999E-03
138.3350 0.6258240
138.8171 1.260437
139.2992 1.877380
139.7813 1.979675
140.2635 2.045441
140.7456 4.302277
141.2277 6.042450
141.7098 5.996338
142.1919 4.416962
142.6740 2.590576
143.1561 0.9320370
143.6383 0.4213260
144.1204 1.196533
144.6025 1.011932
145.0846 0.3156740
145.5667 1.608978
146.0488 2.643402
146.5310 3.700287
147.0131 5.221741
147.4952 7.381042
147.9773 9.509003
148.4594 10.49783
148.9415 10.57083
149.4237 11.16623
149.9058 12.92981
150.3879 15.62320
150.8700 18.49094
151.3521 21.17908
151.8342 24.47293
152.3164 28.81720
152.7985 34.16199
153.2806 40.33951
153.7627 47.23187
154.2448 54.85083
154.7269 63.09964
155.2091 71.30930
155.6912 80.76648
156.1733 92.99234
156.6554 107.8124
157.1375 122.8325
157.6196 135.2889
158.1018 144.7548
158.5839 152.6553
159.0660 159.0820
159.5481 164.2414
160.0302 167.7108
160.5123 169.5835
160.9945 170.8569
161.4766 173.1525
161.9587 176.7552
162.4408 181.1428
162.9229 186.4121
163.4050 192.2987
163.8871 198.4064
164.3693 204.6146
164.8514 211.2540
165.3335 219.2160
165.8156 229.4377
166.2977 239.6322
166.7798 248.9874
167.2620 258.3215
167.7441 268.7743
168.2262 280.8045
168.7083 294.3348
169.1904 309.2523
169.6725 326.3852
170.1547 343.0761
170.6368 357.5836
171.1189 370.5806
171.6010 384.2992
172.0831 399.5898
172.5652 416.4507
173.0474 434.3773
173.5295 452.8359
174.0116 473.2322
174.4937 498.0090
174.9758 527.2025
175.4579 554.7375
175.9401 581.1377
176.4222 602.4875
176.9043 615.1427
177.3864 619.2016
177.8685 612.6273
178.3506 590.8320
178.8328 550.4789
179.3149 506.1962
179.7970 457.8500
180.2791 410.2384
180.7612 367.6772
181.2433 331.3658
181.7255 301.1773
182.2076 276.9841
182.6897 260.3526
183.1718 247.8129
183.6539 238.6387
184.1360 232.7900
184.6181 229.8536
185.1003 229.7953
185.5824 232.5610
186.0645 236.7836
186.5466 243.1223
187.0287 251.5290
187.5108 263.5518
187.9930 276.2282
188.4751 288.0295
188.9572 298.1721
189.4393 305.8024
189.9214 306.6341
190.4035 301.0969
190.8857 288.6510
191.3678 266.2700
191.8499 237.0820
192.3320 205.3307
192.8141 172.9557
193.2962 140.6310
193.7784 113.6128
194.2605 91.55774
194.7426 73.55310
195.2247 60.30945
195.7068 51.02179
196.1889 43.63162
196.6711 37.07172
197.1532 31.44955
197.6353 26.84305
198.1174 23.37900
198.5995 20.64670
199.0816 18.44016
199.5638 16.76611
200.0459 15.70523
200.5280 15.42688
201.0101 15.82397
201.4922 16.38400
201.9743 17.59625
202.4565 18.52029
202.9386 18.05774
203.4207 16.11380
203.9028 14.29425
204.3849 13.56601
204.8670 13.48578
205.3492 13.43842
205.8313 13.28629
206.3134 13.17053
206.7955 13.30017
207.2776 13.72592
207.7597 14.16342
208.2419 14.49374
208.7240 14.76443
209.2061 14.96765
209.6882 15.03555
210.1703 15.16528
210.6524 15.76422
211.1346 17.03525
211.6167 18.24152
212.0988 18.86169
212.5809 19.42267
213.0630 20.48776
213.5451 22.31082
214.0273 24.60052
214.5094 26.68042
214.9915 28.33386
215.4736 30.18057
215.9557 32.24704
216.4378 34.56787
216.9200 37.14093
217.4021 39.94421
217.8842 43.09882
218.3663 47.07159
218.8484 53.77008
219.3305 58.37323
219.8127 59.74930
220.2948 59.20746
220.7769 58.19012
221.2590 57.35492
221.7411 56.23831
222.2232 53.45667
222.7054 47.68024
223.1875 41.62286
223.6696 34.75345
224.1517 27.91760
224.6338 22.16415
225.1159 17.94025
225.5980 14.84238
226.0802 11.71646
226.5623 7.982971
227.0444 4.944855
227.5265 3.242218
228.0086 2.136993
228.4907 0.6769100
228.9729 1.553131
229.4550 4.216888
229.9371 6.445618
230.4192 8.640533
230.9013 9.851105
231.3834 9.281494
231.8656 7.770081
232.3477 6.588745
232.8298 6.258698
233.3119 6.321411
233.7940 5.664886
234.2761 3.834534
234.7583 2.542328
235.2404 2.477753
235.7225 3.192200
236.2046 4.117706
236.6867 5.281036
237.1688 6.052612
237.6510 4.832703
238.1331 1.210175
238.6152 1.515350
239.0973 1.652252
239.5794 0.1459350
240.0615 1.111328
240.5437 1.759338
241.0258 1.709991
241.5079 0.5807800
241.9900 1.615265
242.4721 3.571198
242.9542 4.815552
243.4364 5.412872
243.9185 5.320770
244.4006 4.076538
244.8827 3.004395
245.3648 3.824158
245.8469 6.259125
246.3290 8.218964
246.8112 8.312408
247.2933 7.109283
247.7754 6.371613
248.2575 6.483032
248.7396 6.816833
249.2217 6.838135
249.7039 6.641785
250.1860 6.556122
250.6681 6.829224
251.1502 7.365265
251.6323 7.868744
252.1144 8.507355
252.5966 8.775330
253.0787 8.117462
253.5608 6.906921
254.0429 5.982697
254.5250 5.949524
255.0071 6.582611
255.4893 6.968719
255.9714 6.826569
256.4535 6.906097
256.9356 7.953979
257.4177 9.359192
257.8998 10.02969
258.3820 9.021301
258.8641 7.006042
259.3462 6.555237
259.8283 9.088623
260.3104 10.83743
260.7925 10.14703
261.2747 8.201111
261.7568 6.479187
262.2389 5.653870
262.7210 5.601440
263.2031 6.042542
263.6852 7.431580
264.1674 8.534424
264.6495 9.059357
265.1316 9.203247
265.6137 9.092682
266.0958 8.764771
266.5779 8.378357
267.0601 8.329712
267.5422 8.810608
268.0243 9.311554
268.5064 9.865448
268.9885 10.34839
269.4706 10.51953
269.9528 10.31506
270.4349 10.09995
270.9170 10.65253
271.3991 12.58322
271.8812 14.07925
272.3633 14.92944
272.8455 15.43387
273.3276 15.67139
273.8097 15.72107
274.2918 15.82401
274.7739 16.40253
275.2560 17.85062
275.7382 18.93030
276.2202 19.59885
276.7024 20.01825
277.1845 19.99982
277.6666 19.68018
278.1487 19.69925
278.6308 20.98425
279.1129 24.22028
279.5951 26.30316
280.0772 26.21347
280.5593 26.06528
281.0414 27.01990
281.5235 29.03943
282.0056 31.41016
282.4878 33.53503
282.9699 35.50729
283.4520 36.54181
283.9341 34.88528
284.4162 34.11209
284.8983 36.62143
285.3805 41.39709
285.8626 45.51624
286.3447 46.58612
286.8268 44.57834
287.3089 43.67474
287.7910 44.80615
288.2732 45.96204
288.7553 46.78735
289.2374 47.37793
289.7195 47.74939
290.2016 47.80548
290.6837 47.66568
291.1659 48.30972
291.6480 51.19336
292.1301 53.29877
292.6122 53.23984
293.0943 52.21176
293.5764 52.01791
294.0586 53.51190
294.5407 56.04886
295.0228 57.94696
295.5049 58.86728
295.9870 59.89536
296.4691 60.59027
296.9513 61.37076
297.4334 62.89456
297.9155 65.30328
298.3976 68.07352
298.8797 70.31323
299.3618 71.68497
299.8440 73.23694
300.3261 75.35825
300.8082 77.35141
301.2903 78.48007
301.7724 78.67709
302.2545 78.67340
302.7367 79.32217
303.2188 80.79379
303.7009 82.36325
304.1830 84.51379
304.6651 86.37088
305.1472 87.11328
305.6294 86.89783
306.1115 86.73575
306.5936 87.56787
307.0757 89.48337
307.5578 90.60229
308.0399 89.82480
308.5221 89.47986
309.0042 90.68887
309.4863 93.17929
309.9684 96.03192
310.4505 98.59467
310.9326 101.0618
311.4148 104.7892
311.8969 110.4557
312.3790 116.3963
312.8611 122.5412
313.3432 128.6419
313.8253 134.3628
314.3075 139.5206
314.7896 144.2643
315.2717 149.0008
315.7538 154.1176
316.2359 158.6825
316.7180 161.9919
317.2001 164.9907
317.6823 168.8179
318.1644 173.8007
318.6465 179.2169
319.1286 183.9632
319.6107 187.4268
320.0928 191.6678
320.5750 196.9470
321.0571 202.8021
321.5392 209.0306
322.0213 215.5200
322.5034 222.1064
322.9855 228.5146
323.4677 234.6939
323.9498 241.5327
324.4319 248.9105
324.9140 256.9427
325.3961 265.7692
325.8782 275.3148
326.3604 285.4706
326.8425 296.1827
327.3246 307.4291
327.8067 319.2154
328.2888 332.0350
328.7709 344.7745
329.2531 358.2340
329.7352 371.2070
330.2173 382.1090
330.6994 390.2543
331.1815 395.3993
331.6636 396.8239
332.1458 394.9651
332.6279 388.3375
333.1100 375.9606
333.5921 359.3086
334.0742 338.7195
334.5563 314.7128
335.0385 289.1549
335.5206 264.8761
336.0027 241.9252
336.4848 220.1719
336.9669 198.9378
337.4490 179.0793
337.9312 160.7369
338.4133 144.0830
338.8954 129.9168
339.3775 119.1779
339.8596 112.1079
340.3417 104.9561
340.8239 97.00491
341.3060 89.76016
341.7881 83.94339
342.2702 79.24857
342.7523 75.02231
343.2344 70.87631
343.7166 66.92566
344.1987 63.74554
344.6808 62.29977
345.1629 60.55710
345.6450 57.76990
346.1271 54.68768
346.6093 52.46655
347.0914 51.56674
347.5735 51.13766
348.0556 49.42297
348.5377 45.35330
349.0198 41.65759
349.5020 38.26416
349.9841 35.43210
350.4662 33.57376
350.9483 32.46954
351.4304 31.27307
351.9125 29.03116
352.3947 25.51111
352.8768 23.07990
353.3589 22.18390
353.8410 21.95502
354.3231 22.58286
354.8052 23.66034
355.2874 24.32120
355.7695 23.79718
356.2516 22.37354
356.7337 22.08884
357.2158 24.22775
357.6979 26.04642
358.1800 26.69971
358.6621 26.90338
359.1443 27.47720
359.6264 28.77789
360.1085 30.58472
360.5906 32.45798
361.0727 34.35324
361.5548 36.06662
362.0370 37.77881
362.5191 39.34360
363.0012 40.52817
363.4833 41.40186
363.9654 42.35617
364.4475 43.82056
364.9297 45.80939
365.4118 47.87537
365.8939 50.32846
366.3760 52.35538
366.8581 53.30960
367.3402 53.66525
367.8224 54.34537
368.3045 55.94794
368.7866 58.18588
369.2687 60.29538
369.7508 62.42160
370.2329 64.07654
370.7151 64.41696
371.1972 64.59653
371.6793 65.93631
372.1614 68.88797
372.6435 72.20184
373.1256 74.16916
373.6078 74.66153
374.0899 75.61880
374.5720 77.96796
375.0541 80.46561
375.5362 82.20865
376.0183 83.21585
376.5005 83.97253
376.9826 84.84122
377.4647 85.72205
377.9468 86.29456
378.4289 86.60519
378.9110 86.43173
379.3932 85.25900
379.8753 83.53723
380.3574 82.18628
380.8395 82.20874
381.3216 82.05835
381.8037 79.55780
382.2859 74.65967
382.7680 69.52615
383.2501 64.68454
383.7322 60.46497
384.2143 57.47211
384.6964 56.25104
385.1786 54.43118
385.6607 50.12817
386.1428 44.20651
386.6249 38.86868
387.1070 34.62476
387.5891 31.12564
388.0713 28.16248
388.5534 25.68524
389.0355 23.26257
389.5176 20.59534
389.9997 18.07596
390.4818 16.28912
390.9640 15.19922
391.4461 13.92322
391.9282 11.62674
392.4103 8.681549
392.8924 7.001099
393.3745 7.870728
393.8567 8.477509
394.3388 7.448700
394.8209 5.409515
395.3030 3.468933
395.7851 1.977478
396.2672 1.014038
396.7494 0.8050540
397.2315 1.927521
397.7136 2.406891
398.1957 1.735840
398.6778 0.6730040
399.1599 0.2081300
399.6420 0.8335570
400.1241 1.386108
400.6063 2.033234
401.0884 2.784180
401.5705 3.389343
402.0526 4.257355
402.5347 4.559845
403.0168 3.467102
403.4990 1.751678
403.9811 0.7208860
404.4632 1.011536
404.9453 2.072968
405.4274 2.530579
405.9095 1.578156
406.3917 1.395264
406.8738 3.018341
407.3559 4.649109
407.8380 4.767151
408.3201 3.365448
408.8022 1.723358
409.2844 1.099731
409.7665 1.555420
410.2486 2.157379
410.7307 3.047760
411.2128 3.943909
411.6949 5.228821
412.1771 6.373413
412.6592 6.404663
413.1413 4.686035
413.6234 2.135620
414.1055 0.7838750
414.5876 0.9995120
415.0698 1.278168
415.5519 0.9653020
416.0340 0.7974240
416.5161 1.694000
416.9982 3.638916
417.4803 5.048737
417.9625 4.061462
418.4446 1.113892
418.9267 0.7591860
419.4088 1.057587
419.8909 0.7691040
420.3730 0.4191890
420.8552 8.3619999E-03
421.3373 0.5932620
421.8194 1.650391
422.3015 2.580597
422.7836 2.526947
423.2657 1.501129
423.7479 0.4160460
424.2300 0.4480900
424.7121 1.103119
425.1942 1.550964
425.6763 1.728973
426.1584 2.019745
426.6406 3.007141
427.1227 4.097565
427.6048 4.066101
428.0869 2.639954
428.5690 1.040466
429.0511 0.3249820
429.5333 0.5470280
430.0154 0.9859310
430.4975 1.492615
430.9796 2.356262
431.4617 4.176056
431.9438 6.498352
432.4260 8.152527
432.9081 8.542847
433.3902 8.087616
433.8723 7.760284
434.3544 7.800995
434.8365 7.556915
435.3187 6.394989
435.8008 5.343536
436.2829 5.317169
436.7650 6.364777
437.2471 7.943390
437.7292 9.624268
438.2114 11.42859
438.6935 12.74844
439.1756 12.84509
439.6577 13.28323
440.1398 14.73410
440.6219 16.63712
441.1040 18.19653
441.5862 19.07336
442.0683 19.59827
442.5504 20.40796
443.0325 21.72205
443.5146 22.65955
443.9967 21.95633
444.4789 21.86154
444.9610 24.02600
445.4431 28.01492
445.9252 32.00098
446.4073 34.55353
446.8894 36.05713
447.3716 37.89972
447.8537 39.96518
448.3358 42.66153
448.8179 46.44748
449.3000 50.85107
449.7821 55.55338
450.2643 60.58630
450.7464 65.42004
451.2285 68.93808
451.7106 71.64465
452.1927 76.14377
452.6748 83.34216
453.1570 91.55920
453.6391 99.26221
454.1212 106.5591
454.6033 113.9544
455.0854 121.3032
455.5675 128.9667
456.0497 137.3753
456.5318 146.4323
457.0139 155.7301
457.4960 165.0496
457.9781 174.5224
458.4602 184.7381
458.9424 196.7647
459.4245 207.2276
459.9066 214.4416
460.3887 220.3934
460.8708 226.9590
461.3529 234.5227
461.8351 242.7218
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