#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:18:42 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1076 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100048.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_2100048
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 2'
_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            R060078.rod
_rod_data_source.block           3500000
_rod_database.code               2100048
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
94.71033 0.0000000E+00
95.19244 2.051746
95.67456 4.355915
96.15668 4.634624
96.63879 0.9131320
97.12091 1.011261
97.60303 1.133553
98.08514 7.1686000E-02
98.56726 1.694542
99.04938 3.684273
99.53149 7.066162
100.0136 11.90668
100.4957 18.10101
100.9778 26.95105
101.4600 38.31409
101.9421 52.38107
102.4242 70.08183
102.9063 93.04756
103.3884 115.6141
103.8705 135.6422
104.3527 155.9930
104.8348 165.1136
105.3169 160.0048
105.7990 142.2895
106.2811 122.8421
106.7632 99.92581
107.2454 77.21254
107.7275 57.67633
108.2096 41.28316
108.6917 27.86147
109.1738 17.55594
109.6559 10.43239
110.1381 5.201233
110.6202 2.833450
111.1023 1.949860
111.5844 1.196671
112.0665 0.1187130
112.5486 0.6614070
113.0308 7.1560000E-03
113.5129 2.144333
113.9950 4.498306
114.4771 7.234879
114.9592 9.987793
115.4413 12.29453
115.9235 13.66110
116.4056 14.81453
116.8877 16.05182
117.3698 17.56616
117.8519 18.94751
118.3340 20.03473
118.8162 20.88429
119.2983 21.62122
119.7804 22.21323
120.2625 22.79175
120.7446 23.45245
121.2267 24.31839
121.7089 25.15758
122.1910 25.55165
122.6731 25.67075
123.1552 26.30978
123.6373 28.63159
124.1194 31.52979
124.6016 33.66690
125.0837 33.72510
125.5658 33.42831
126.0479 34.61713
126.5300 37.24844
127.0121 40.32742
127.4943 42.89600
127.9764 45.24971
128.4585 48.19395
128.9406 52.66325
129.4227 57.74988
129.9048 61.63622
130.3869 64.23105
130.8691 66.35390
131.3512 68.77014
131.8333 70.40189
132.3154 70.57455
132.7975 70.64474
133.2796 70.99536
133.7618 71.27798
134.2439 71.46466
134.7260 71.71323
135.2081 72.37921
135.6902 73.49850
136.1723 74.43832
136.6545 74.66638
137.1366 74.18552
137.6187 74.25964
138.1008 74.97827
138.5829 76.24789
139.0650 78.17450
139.5472 81.06329
140.0293 83.50485
140.5114 84.48074
140.9935 83.61713
141.4756 83.05899
141.9577 83.05029
142.4399 83.47897
142.9220 83.77347
143.4041 83.74466
143.8862 83.88629
144.3683 84.57336
144.8504 85.89682
145.3326 87.49539
145.8147 89.06696
146.2968 90.69089
146.7789 93.68362
147.2610 99.34949
147.7431 105.2563
148.2253 109.3586
148.7074 110.0297
149.1895 111.1523
149.6716 113.2777
150.1537 116.4349
150.6358 120.1774
151.1180 124.3565
151.6001 129.1545
152.0822 134.6915
152.5643 140.2261
153.0464 146.4387
153.5285 153.0770
154.0107 159.7077
154.4928 168.0676
154.9749 177.1279
155.4570 188.3531
155.9391 203.4998
156.4212 221.6347
156.9034 244.7383
157.3855 273.2416
157.8676 306.3210
158.3497 346.1624
158.8318 395.0111
159.3139 450.8350
159.7961 510.4776
160.2782 582.1403
160.7603 650.7670
161.2424 709.4855
161.7245 756.6591
162.2066 795.6102
162.6888 823.0810
163.1709 842.9732
163.6530 863.8784
164.1351 887.5660
164.6172 914.2467
165.0993 943.9050
165.5815 976.0944
166.0636 1012.063
166.5457 1052.860
167.0278 1098.144
167.5099 1146.949
167.9920 1197.119
168.4742 1251.282
168.9563 1311.355
169.4384 1375.715
169.9205 1449.258
170.4026 1533.423
170.8847 1628.976
171.3669 1738.218
171.8490 1859.281
172.3311 1995.724
172.8132 2151.565
173.2953 2327.144
173.7774 2524.232
174.2596 2741.273
174.7417 2979.883
175.2238 3247.935
175.7059 3556.003
176.1880 3894.326
176.6701 4249.499
177.1523 4669.094
177.6344 5067.316
178.1165 5382.216
178.5986 5612.713
179.0807 5669.672
179.5628 5419.123
180.0450 4936.606
180.5271 4400.631
181.0092 3807.896
181.4913 3222.586
181.9734 2757.327
182.4555 2412.822
182.9377 2159.476
183.4198 1982.850
183.9019 1875.274
184.3840 1812.719
184.8661 1789.236
185.3482 1802.862
185.8304 1848.220
186.3125 1924.883
186.7946 2035.740
187.2767 2184.341
187.7588 2370.984
188.2409 2589.189
188.7231 2854.507
189.2052 3152.435
189.6873 3456.262
190.1694 3782.485
190.6515 4050.423
191.1336 4184.448
191.6158 4183.533
192.0979 4024.725
192.5800 3630.774
193.0621 3041.518
193.5442 2499.068
194.0263 1993.202
194.5085 1546.186
194.9906 1199.006
195.4727 950.7700
195.9548 757.4881
196.4369 611.8947
196.9190 512.0934
197.4012 431.6239
197.8833 372.4825
198.3654 328.2607
198.8475 292.2619
199.3296 264.5775
199.8117 241.6862
200.2939 222.4649
200.7760 206.9926
201.2581 194.4819
201.7402 185.2304
202.2223 178.6572
202.7044 173.8734
203.1866 170.9451
203.6687 169.3969
204.1508 169.6670
204.6329 172.0745
205.1150 173.0937
205.5971 172.2715
206.0793 170.5254
206.5614 169.6176
207.0435 169.6850
207.5256 170.0647
208.0077 170.4368
208.4898 170.7464
208.9720 171.4863
209.4541 172.4961
209.9362 174.0812
210.4183 176.9019
210.9004 181.0143
211.3825 185.8256
211.8647 191.2946
212.3468 197.6343
212.8289 203.8916
213.3110 209.7433
213.7931 215.6227
214.2752 222.2720
214.7574 229.3841
215.2395 238.2562
215.7216 249.2750
216.2037 261.8676
216.6858 278.3337
217.1679 298.7834
217.6500 323.1628
218.1322 351.0374
218.6143 382.9700
219.0964 417.8573
219.5785 455.2532
220.0606 497.3283
220.5427 537.6192
221.0249 579.9420
221.5070 618.3924
221.9891 638.7654
222.4712 642.0941
222.9533 625.7667
223.4354 586.2407
223.9176 513.8505
224.3997 443.8519
224.8818 373.5557
225.3639 306.5442
225.8460 249.2192
226.3281 202.8044
226.8103 164.6619
227.2924 135.2553
227.7745 116.6207
228.2566 99.95523
228.7387 85.22562
229.2208 72.43369
229.7030 62.08087
230.1851 54.70862
230.6672 48.73181
231.1493 43.62390
231.6314 39.67639
232.1135 35.80640
232.5957 31.93750
233.0778 28.17105
233.5599 24.78925
234.0420 21.77243
234.5241 19.17398
235.0062 17.14136
235.4884 16.05029
235.9705 14.42477
236.4526 11.86697
236.9347 8.929993
237.4168 6.766296
237.8989 5.678925
238.3811 4.870911
238.8632 4.084167
239.3453 3.339233
239.8274 2.512329
240.3095 1.441467
240.7916 0.3678590
241.2738 0.2041320
241.7559 5.1757999E-02
242.2380 0.2800290
242.7201 0.1531370
243.2022 0.4631350
243.6843 0.9501950
244.1665 1.194366
244.6486 1.369507
245.1307 1.777435
245.6128 2.466827
246.0949 3.313538
246.5770 4.394104
247.0592 5.931915
247.5413 6.772064
248.0234 6.554840
248.5055 5.888458
248.9876 5.747162
249.4697 6.410797
249.9519 7.086761
250.4340 7.520111
250.9161 7.638824
251.3982 7.870544
251.8803 8.137756
252.3624 8.579468
252.8446 9.586823
253.3267 11.99374
253.8088 13.28589
254.2909 12.40866
254.7730 8.942352
255.2551 6.564697
255.7373 5.599335
256.2194 5.387024
256.7015 5.175568
257.1836 4.886078
257.6657 4.774384
258.1478 4.927155
258.6299 5.364746
259.1121 5.916199
259.5942 6.761078
260.0763 7.525391
260.5584 7.716095
261.0405 7.018311
261.5226 6.578979
262.0048 6.736206
262.4869 7.477051
262.9690 7.979431
263.4511 8.180511
263.9332 8.225067
264.4153 8.196594
264.8975 7.985718
265.3796 8.001587
265.8617 8.372192
266.3438 9.054474
266.8259 9.690216
267.3080 10.44733
267.7902 10.83771
268.2723 10.27911
268.7544 8.394836
269.2365 6.970825
269.7186 6.484955
270.2007 6.682220
270.6829 6.144897
271.1650 4.674835
271.6471 2.954071
272.1292 1.553619
272.6113 0.5436710
273.0934 0.5367130
273.5756 1.734619
274.0577 3.012421
274.5398 4.250031
275.0219 5.358673
275.5040 6.642212
275.9861 8.374176
276.4683 10.61600
276.9504 12.69623
277.4325 14.46088
277.9146 16.10739
278.3967 17.96103
278.8788 19.89505
279.3610 22.63251
279.8431 27.02328
280.3252 33.11560
280.8073 38.27026
281.2894 42.07785
281.7715 45.31897
282.2537 49.37103
282.7358 54.25662
283.2179 59.80219
283.7000 66.06216
284.1821 73.04550
284.6642 79.97595
285.1464 86.66003
285.6285 93.82098
286.1106 102.6049
286.5927 113.0076
287.0748 124.2911
287.5569 136.3345
288.0391 149.1034
288.5212 161.9899
289.0033 175.0779
289.4854 188.1846
289.9675 201.0035
290.4496 213.6261
290.9318 226.3475
291.4139 239.3498
291.8960 252.6895
292.3781 266.3574
292.8602 280.5236
293.3423 294.5977
293.8245 307.5005
294.3066 319.7099
294.7887 333.5952
295.2708 350.2214
295.7529 368.6224
296.2350 386.6451
296.7172 404.2137
297.1993 422.2364
297.6814 441.2115
298.1635 461.3951
298.6456 483.0258
299.1277 505.9621
299.6099 531.2127
300.0920 560.1295
300.5741 592.7221
301.0562 626.2647
301.5383 659.4139
302.0204 692.6265
302.5026 726.3177
302.9847 761.2708
303.4668 795.9727
303.9489 831.3688
304.4310 865.7637
304.9131 895.5865
305.3953 919.7050
305.8774 937.3625
306.3595 947.5454
306.8416 950.4754
307.3237 944.2938
307.8058 926.0610
308.2880 897.3784
308.7701 862.0021
309.2522 817.8650
309.7343 769.7333
310.2164 720.5288
310.6985 669.5729
311.1807 621.9544
311.6628 580.6079
312.1449 544.7808
312.6270 514.5081
313.1091 488.9597
313.5912 468.9347
314.0734 455.3397
314.5555 448.2651
315.0376 445.1165
315.5197 445.2393
316.0018 448.3036
316.4839 453.9242
316.9661 464.4539
317.4482 475.1997
317.9303 483.4353
318.4124 489.6963
318.8945 497.6797
319.3766 508.6452
319.8588 521.8235
320.3409 536.4973
320.8230 552.5039
321.3051 570.1920
321.7872 589.9337
322.2693 611.4787
322.7515 634.0690
323.2336 655.7184
323.7157 679.6761
324.1978 707.7809
324.6799 741.2220
325.1620 776.2639
325.6442 810.4579
326.1263 846.2545
326.6084 887.9754
327.0905 934.6797
327.5726 988.4899
328.0547 1050.555
328.5369 1121.195
329.0190 1197.834
329.5011 1284.796
329.9832 1375.254
330.4653 1461.490
330.9474 1547.949
331.4296 1624.941
331.9117 1694.774
332.3938 1758.025
332.8759 1794.823
333.3580 1805.435
333.8401 1789.853
334.3223 1746.409
334.8044 1664.403
335.2865 1574.365
335.7686 1475.237
336.2507 1369.983
336.7328 1279.802
337.2150 1204.001
337.6971 1142.990
338.1792 1096.645
338.6613 1066.110
339.1434 1047.279
339.6255 1040.297
340.1077 1044.622
340.5898 1059.600
341.0719 1085.389
341.5540 1119.879
342.0361 1162.245
342.5182 1212.709
343.0003 1269.974
343.4825 1334.618
343.9646 1403.637
344.4467 1474.790
344.9288 1547.313
345.4109 1613.627
345.8930 1673.329
346.3752 1724.448
346.8573 1758.390
347.3394 1776.052
347.8215 1771.533
348.3036 1737.741
348.7857 1676.286
349.2679 1593.486
349.7500 1486.204
350.2321 1363.520
350.7142 1239.159
351.1963 1114.358
351.6784 995.4185
352.1606 886.3187
352.6427 788.0662
353.1248 700.8633
353.6069 624.2587
354.0890 557.7012
354.5711 501.4540
355.0533 454.9047
355.5354 415.1878
356.0175 382.7751
356.4996 355.8713
356.9817 332.0596
357.4638 311.1088
357.9460 294.5288
358.4281 284.4916
358.9102 279.1646
359.3923 276.0862
359.8744 273.5505
360.3565 273.4536
360.8387 277.3911
361.3208 285.2243
361.8029 294.7849
362.2850 304.5803
362.7671 315.8126
363.2492 329.5110
363.7314 345.9780
364.2135 365.0365
364.6956 386.7366
365.1777 410.8965
365.6598 436.8727
366.1419 465.5735
366.6241 495.4899
367.1062 525.4234
367.5883 554.6014
368.0704 585.2253
368.5525 617.3738
369.0346 651.1311
369.5168 687.0401
369.9989 726.4429
370.4810 766.6251
370.9631 806.9313
371.4452 847.0920
371.9273 889.6393
372.4095 933.1310
372.8916 979.4785
373.3737 1030.920
373.8558 1088.918
374.3379 1149.545
374.8200 1212.111
375.3022 1277.245
375.7843 1347.110
376.2664 1423.651
376.7485 1502.469
377.2306 1581.845
377.7127 1662.946
378.1949 1740.957
378.6770 1816.074
379.1591 1886.620
379.6412 1947.964
380.1233 2000.600
380.6054 2044.969
381.0876 2082.551
381.5697 2112.546
382.0518 2131.009
382.5339 2138.261
383.0160 2131.395
383.4981 2108.110
383.9803 2068.021
384.4624 2009.894
384.9445 1931.337
385.4266 1836.746
385.9087 1728.638
386.3908 1608.271
386.8730 1484.974
387.3551 1359.203
387.8372 1235.288
388.3193 1119.493
388.8014 1012.744
389.2835 914.7759
389.7657 826.6173
390.2478 746.7305
390.7299 673.6497
391.2120 606.8486
391.6941 546.1136
392.1762 492.2960
392.6584 446.0008
393.1405 404.7410
393.6226 368.8891
394.1047 336.7250
394.5868 306.9062
395.0689 278.7242
395.5511 253.0369
396.0332 230.3605
396.5153 210.5308
396.9974 192.6772
397.4795 177.1055
397.9616 163.0529
398.4438 150.1848
398.9259 138.9209
399.4080 128.0217
399.8901 117.3291
400.3722 106.9098
400.8543 96.99670
401.3365 86.93481
401.8186 78.06284
402.3007 70.81772
402.7828 65.31012
403.2649 60.56396
403.7470 57.21762
404.2292 53.92242
404.7113 49.27466
405.1934 42.39627
405.6755 36.65314
406.1576 32.76224
406.6397 30.29291
407.1219 27.94604
407.6040 25.81097
408.0861 23.42877
408.5682 20.17664
409.0503 16.13663
409.5324 13.26352
410.0146 11.90289
410.4967 10.95184
410.9788 8.629761
411.4609 5.116852
411.9430 1.910858
412.4251 0.4689030
412.9073 2.105927
413.3894 3.001343
413.8715 3.179718
414.3536 3.589539
414.8357 5.227814
415.3178 7.622009
415.8000 9.886017
416.2821 11.89139
416.7642 13.62448
417.2463 14.97925
417.7284 16.05426
418.2105 17.06442
418.6927 18.40891
419.1748 19.55179
419.6569 19.97565
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