#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:44:16 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1250 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100060.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_2100060
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        '3 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            R060078.rod
_rod_data_source.block           3500000
_rod_database.code               2100060
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
93.94891 0.0000000E+00
94.43103 4.249756
94.91315 55.87085
95.39526 151.2490
95.87738 257.5225
96.35950 375.4863
96.84161 509.2368
97.32373 651.7922
97.80585 816.5842
98.28796 1015.000
98.77008 1245.442
99.25220 1515.254
99.73431 1840.922
100.2164 2237.204
100.6985 2639.348
101.1807 3118.003
101.6628 3580.827
102.1449 3941.140
102.6270 4162.161
103.1091 4241.375
103.5912 4148.833
104.0734 3732.560
104.5555 3270.365
105.0376 2762.679
105.5197 2242.601
106.0018 1761.738
106.4839 1363.775
106.9661 1047.668
107.4482 795.9395
107.9303 616.1240
108.4124 478.8588
108.8945 371.5844
109.3766 289.2815
109.8588 225.4860
110.3409 178.6636
110.8230 150.1829
111.3051 125.7261
111.7872 104.7177
112.2693 86.49890
112.7515 70.10571
113.2336 57.44110
113.7157 48.06000
114.1978 40.32269
114.6799 34.18738
115.1620 28.64069
115.6442 23.61383
116.1263 19.05267
116.6084 14.48871
117.0905 9.984558
117.5726 5.647644
118.0547 1.064209
118.5369 3.824646
119.0190 8.243042
119.5011 11.19330
119.9832 12.02118
120.4653 12.62897
120.9474 13.12354
121.4296 13.89587
121.9117 15.40479
122.3938 17.84644
122.8759 20.47668
123.3580 22.09589
123.8401 21.92700
124.3223 21.46875
124.8044 20.44373
125.2865 19.29962
125.7686 18.80072
126.2507 19.55511
126.7328 21.40637
127.2150 21.84985
127.6971 20.49316
128.1792 18.54132
128.6613 16.41089
129.1434 14.13348
129.6255 11.66388
130.1077 8.985291
130.5898 6.055908
131.0719 2.836548
131.5540 1.038391
132.0361 4.998474
132.5182 8.389404
133.0004 11.07617
133.4825 13.59033
133.9646 16.16199
134.4467 18.85718
134.9288 21.94629
135.4109 25.66260
135.8931 29.86664
136.3752 34.13965
136.8573 38.48138
137.3394 42.90289
137.8215 47.34448
138.3036 51.83282
138.7858 56.40155
139.2679 61.25214
139.7500 66.49304
140.2321 71.16290
140.7142 74.20752
141.1963 77.55005
141.6785 82.26361
142.1606 88.27313
142.6427 94.66919
143.1248 100.1996
143.6069 104.0424
144.0890 108.9950
144.5712 115.7501
145.0533 122.9164
145.5354 129.4512
146.0175 135.0770
146.4996 140.5173
146.9817 147.0397
147.4639 154.8616
147.9460 163.6122
148.4281 173.1016
148.9102 183.6003
149.3923 195.2621
149.8744 208.0579
150.3566 222.4188
150.8387 239.5876
151.3208 258.5448
151.8029 287.2591
152.2850 318.7238
152.7671 354.3580
153.2493 396.4389
153.7314 444.1322
154.2135 502.2491
154.6956 574.2181
155.1777 660.6987
155.6598 758.6640
156.1420 869.3862
156.6241 993.1254
157.1062 1115.929
157.5883 1242.333
158.0704 1358.389
158.5525 1449.748
159.0347 1511.511
159.5168 1551.227
159.9989 1576.752
160.4810 1580.069
160.9631 1588.721
161.4452 1607.534
161.9274 1635.586
162.4095 1672.363
162.8916 1717.407
163.3737 1771.585
163.8558 1837.276
164.3379 1918.587
164.8201 2008.396
165.3022 2104.395
165.7843 2207.771
166.2664 2318.779
166.7485 2437.957
167.2306 2565.496
167.7128 2707.949
168.1949 2869.376
168.6770 3041.332
169.1591 3226.359
169.6412 3421.283
170.1233 3621.658
170.6055 3824.149
171.0876 4030.267
171.5697 4235.647
172.0518 4417.521
172.5339 4618.936
173.0160 4846.194
173.4982 5105.019
173.9803 5417.445
174.4624 5801.744
174.9445 6264.094
175.4266 6766.702
175.9087 7429.260
176.3909 8055.513
176.8730 8538.235
177.3551 8876.110
177.8372 8955.707
178.3193 8576.629
178.8014 7844.010
179.2836 7057.377
179.7657 6181.954
180.2478 5317.646
180.7299 4603.170
181.2120 4054.585
181.6941 3637.469
182.1763 3356.583
182.6584 3179.516
183.1405 3066.958
183.6226 3008.982
184.1047 3001.712
184.5868 3032.896
185.0690 3102.760
185.5511 3218.633
186.0332 3366.721
186.5153 3553.733
186.9974 3795.689
187.4795 4112.354
187.9617 4499.807
188.4438 4896.038
188.9259 5431.548
189.4080 5830.724
189.8901 6042.515
190.3722 6053.900
190.8544 5845.670
191.3365 5373.966
191.8186 4615.979
192.3007 3898.737
192.7828 3170.902
193.2649 2525.571
193.7471 2003.364
194.2292 1598.439
194.7113 1282.780
195.1934 1038.021
195.6755 870.1389
196.1576 737.1959
196.6398 643.9222
197.1219 571.5868
197.6040 515.2286
198.0861 472.5535
198.5682 440.0198
199.0503 414.8437
199.5325 397.9995
200.0146 386.0763
200.4967 381.3648
200.9788 379.2817
201.4609 377.6764
201.9430 376.1396
202.4252 374.0323
202.9073 370.6611
203.3894 365.7612
203.8715 359.7162
204.3536 350.7503
204.8357 341.5909
205.3179 334.6711
205.8000 330.3111
206.2821 328.0197
206.7642 327.5386
207.2463 328.8542
207.7284 332.1733
208.2106 338.3189
208.6927 346.1522
209.1748 354.2802
209.6569 362.6963
210.1390 371.1071
210.6211 378.8259
211.1033 386.1996
211.5854 394.3434
212.0675 403.6026
212.5496 413.9624
213.0317 425.4596
213.5138 438.1287
213.9960 451.9491
214.4781 466.1498
214.9602 481.1681
215.4423 498.3068
215.9244 517.7351
216.4065 539.8728
216.8886 565.9215
217.3708 596.7153
217.8529 630.8132
218.3350 668.7872
218.8171 708.9374
219.2992 749.3207
219.7813 793.2369
220.2635 837.3378
220.7456 857.9335
221.2277 851.0577
221.7098 820.9993
222.1919 762.4366
222.6740 684.2983
223.1562 599.2199
223.6383 513.8480
224.1204 429.0803
224.6025 355.9418
225.0846 298.3809
225.5667 250.7801
226.0489 214.2669
226.5310 186.5244
227.0131 164.2953
227.4952 145.4507
227.9773 129.9894
228.4594 116.3829
228.9416 105.3589
229.4237 95.62146
229.9058 87.13086
230.3879 79.74463
230.8700 73.43134
231.3521 68.19525
231.8343 63.97162
232.3164 59.88812
232.7985 55.79669
233.2806 51.98145
233.7627 48.50049
234.2448 45.34845
234.7270 42.56805
235.2091 40.24774
235.6912 38.29382
236.1733 35.78003
236.6554 31.80981
237.1375 28.34204
237.6197 26.00549
238.1018 24.64423
238.5839 23.93335
239.0660 23.79767
239.5481 24.08209
240.0302 23.90668
240.5124 23.67773
240.9945 22.68994
241.4766 20.32220
241.9587 16.96130
242.4408 13.51080
242.9229 10.32648
243.4051 7.497986
243.8872 5.245972
244.3693 3.581726
244.8514 2.339233
245.3335 1.756226
245.8156 1.601563
246.2978 1.090759
246.7799 0.3095090
247.2620 2.051880
247.7441 2.941956
248.2262 2.785339
248.7083 2.352783
249.1905 1.578186
249.6726 0.7305300
250.1547 0.9292600
250.6368 3.087708
251.1189 5.914795
251.6010 7.248657
252.0832 6.793457
252.5653 6.398438
253.0474 7.383789
253.5295 9.398376
254.0116 10.78241
254.4937 10.69177
254.9759 10.26752
255.4580 11.02777
255.9401 13.02258
256.4222 14.74591
256.9043 15.13403
257.3864 14.39978
257.8686 13.54303
258.3507 12.36517
258.8328 11.65662
259.3149 12.35120
259.7970 14.27277
260.2791 15.90588
260.7613 16.21448
261.2434 15.37878
261.7255 14.31036
262.2076 12.77380
262.6897 11.48639
263.1718 10.78705
263.6540 10.65326
264.1361 10.99347
264.6182 12.01398
265.1003 13.56787
265.5824 14.73663
266.0645 15.32410
266.5467 15.74799
267.0288 16.42206
267.5109 17.12622
267.9930 17.37567
268.4751 16.76257
268.9572 15.45471
269.4394 14.18689
269.9215 12.93457
270.4036 11.74896
270.8857 11.05341
271.3678 10.36176
271.8499 8.776794
272.3321 5.492554
272.8142 1.235657
273.2963 1.219055
273.7784 0.3374020
274.2605 0.1636960
274.7426 2.116943
275.2248 5.220886
275.7069 8.239990
276.1890 10.57928
276.6711 12.66382
277.1532 15.57098
277.6353 19.59155
278.1175 23.98853
278.5996 28.58820
279.0817 33.42438
279.5638 38.31708
280.0459 43.22791
280.5280 48.69312
281.0102 56.04565
281.4923 66.45959
281.9744 76.26111
282.4565 83.83563
282.9386 91.45734
283.4207 100.7570
283.9029 112.1778
284.3850 125.1093
284.8671 138.7705
285.3492 153.4636
285.8313 168.1702
286.3134 182.8326
286.7956 197.5237
287.2777 212.4994
287.7598 227.6237
288.2419 242.4477
288.7240 256.3130
289.2061 268.5182
289.6883 281.9999
290.1704 297.0752
290.6525 312.9426
291.1346 329.2130
291.6167 345.9529
292.0988 363.4117
292.5810 381.8857
293.0631 401.3892
293.5452 421.3655
294.0273 441.3964
294.5094 462.3436
294.9915 483.7822
295.4737 506.3867
295.9558 531.3820
296.4379 559.5923
296.9200 591.0859
297.4021 624.9935
297.8842 662.2810
298.3664 701.2673
298.8485 741.3934
299.3306 783.0227
299.8127 826.3107
300.2948 871.1365
300.7769 917.7458
301.2591 966.9490
301.7412 1021.456
302.2233 1075.166
302.7054 1129.075
303.1875 1180.896
303.6696 1229.863
304.1518 1275.295
304.6339 1314.520
305.1160 1342.626
305.5981 1360.992
306.0802 1363.286
306.5623 1347.709
307.0445 1318.764
307.5266 1277.526
308.0087 1225.271
308.4908 1166.016
308.9729 1104.798
309.4550 1038.610
309.9372 979.1198
310.4193 922.4691
310.9014 873.7213
311.3835 836.9911
311.8656 811.8538
312.3477 794.9368
312.8299 783.3495
313.3120 777.4840
313.7941 773.6504
314.2762 772.8898
314.7583 772.8828
315.2404 772.3011
315.7226 771.6851
316.2047 772.4622
316.6868 775.5869
317.1689 780.9610
317.6510 788.2831
318.1331 797.4780
318.6153 808.8687
319.0974 821.1291
319.5795 835.9900
320.0616 856.0971
320.5437 882.8481
321.0258 915.2604
321.5080 950.6424
321.9901 990.5647
322.4722 1031.320
322.9543 1071.880
323.4364 1113.403
323.9185 1157.197
324.4007 1203.409
324.8828 1252.255
325.3649 1303.348
325.8470 1354.835
326.3291 1413.396
326.8112 1480.383
327.2934 1552.749
327.7755 1630.371
328.2576 1712.238
328.7397 1796.310
329.2218 1882.262
329.7039 1973.841
330.1861 2048.905
330.6682 2113.314
331.1503 2158.526
331.6324 2184.584
332.1145 2188.583
332.5966 2163.293
333.0788 2101.541
333.5609 2004.975
334.0430 1901.844
334.5251 1776.515
335.0072 1660.472
335.4893 1556.376
335.9715 1466.544
336.4536 1393.744
336.9357 1339.858
337.4178 1303.205
337.8999 1280.399
338.3820 1274.041
338.8642 1279.759
339.3463 1296.755
339.8284 1324.557
340.3105 1362.634
340.7926 1411.000
341.2747 1469.716
341.7568 1539.995
342.2390 1625.567
342.7211 1713.453
343.2032 1804.859
343.6853 1896.760
344.1674 1993.223
344.6495 2090.458
345.1317 2177.627
345.6138 2247.547
346.0959 2301.323
346.5780 2319.381
347.0601 2293.156
347.5422 2235.222
348.0244 2139.365
348.5065 2014.236
348.9886 1870.985
349.4707 1714.902
349.9528 1549.726
350.4349 1393.000
350.9171 1239.604
351.3992 1102.204
351.8813 981.5966
352.3634 876.2442
352.8455 786.4999
353.3276 712.1568
353.8098 650.5994
354.2919 598.0488
354.7740 554.4911
355.2561 520.1281
355.7382 497.9631
356.2203 482.4297
356.7025 470.6782
357.1846 462.5285
357.6667 459.7156
358.1488 464.6111
358.6309 477.3741
359.1130 492.9796
359.5952 511.4700
360.0773 532.9978
360.5594 556.4604
361.0415 582.8168
361.5236 614.0264
362.0057 651.8842
362.4879 694.9082
362.9700 739.3159
363.4521 784.9753
363.9342 831.8226
364.4163 879.9538
364.8984 928.9664
365.3806 978.8892
365.8627 1030.156
366.3448 1081.842
366.8269 1132.188
367.3090 1180.960
367.7911 1231.372
368.2733 1283.082
368.7554 1337.984
369.2375 1396.492
369.7196 1459.072
370.2017 1527.107
370.6838 1601.725
371.1660 1682.572
371.6481 1767.077
372.1302 1853.474
372.6123 1946.734
373.0944 2050.726
373.5765 2163.318
374.0587 2282.136
374.5408 2407.484
375.0229 2537.119
375.5050 2671.142
375.9871 2810.650
376.4692 2941.336
376.9514 3059.455
377.4335 3160.855
377.9156 3242.487
378.3977 3305.472
378.8798 3344.644
379.3619 3353.659
379.8441 3334.975
380.3262 3298.627
380.8083 3245.670
381.2904 3177.671
381.7725 3097.247
382.2546 3005.936
382.7368 2898.623
383.2189 2771.212
383.7010 2627.171
384.1831 2468.281
384.6652 2293.479
385.1473 2115.941
385.6295 1941.014
386.1116 1771.090
386.5937 1610.388
387.0758 1458.169
387.5579 1316.909
388.0400 1188.705
388.5222 1073.275
389.0043 967.6223
389.4864 870.9046
389.9685 783.3018
390.4506 706.9193
390.9327 642.4471
391.4149 583.5842
391.8970 529.1333
392.3791 479.5625
392.8612 436.0829
393.3433 398.9032
393.8254 365.7205
394.3076 334.2737
394.7897 304.5667
395.2718 277.4192
395.7539 252.9465
396.2360 230.5245
396.7181 210.2390
397.2003 191.8589
397.6824 175.2043
398.1645 160.0952
398.6466 146.5256
399.1287 133.9758
399.6108 123.2762
400.0930 112.7493
400.5751 101.4407
401.0572 90.56915
401.5393 81.51447
402.0214 74.66943
402.5035 69.10547
402.9857 63.45636
403.4678 57.47498
403.9499 52.18060
404.4320 48.44177
404.9141 44.47748
405.3962 39.07086
405.8784 32.60498
406.3605 26.27087
406.8426 20.91815
407.3247 16.50305
407.8068 13.05365
408.2889 11.37665
408.7711 9.564575
409.2532 7.139893
409.7353 4.396912
410.2174 1.493164
410.6995 1.511963
411.1816 4.204529
411.6638 5.809021
412.1459 6.052612
412.6280 6.667847
413.1101 8.176453
413.5922 9.879944
414.0743 11.33838
414.5565 12.61072
415.0386 14.07898
415.5207 16.28229
416.0028 18.89056
416.4849 20.61609
416.9670 21.16132
417.4492 21.55737
417.9313 22.31250
418.4134 23.24768
418.8955 24.18555
419.3776 25.15936
419.8597 25.94440
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