#\#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
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