#\#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
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