#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:50 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1192 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000606.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000606
loop_
_publ_author_name
'Meagher, E. P.'
'Lager, G. A.'
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the
 crystal structures of rutile and brookite at high temperature Sample at
 25 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              77
_journal_page_last               85
_journal_volume                  17
_journal_year                    1979
_chemical_compound_source        R130225
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Brookite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.174
_cell_length_b                   5.449
_cell_length_c                   5.138
_cell_volume                     256.844
_exptl_crystal_density_diffrn    4.131
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9004137
_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            R130225.rod
_rod_data_source.block           3500000
_rod_database.code               1000606
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 9004137 COD http://www.crystallography.net/cod/9004137.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
110.4842 0.0000000E+00
110.9664 0.3306880
111.4485 0.1837460
111.9306 0.2281800
112.4127 4.5258000E-02
112.8948 0.2785340
113.3769 0.2493290
113.8591 0.4088750
114.3412 2.084869
114.8233 3.636902
115.3054 4.959900
115.7875 6.193512
116.2696 7.494904
116.7517 8.920563
117.2339 10.35608
117.7160 11.46039
118.1981 11.92151
118.6802 12.71002
119.1623 14.05869
119.6444 15.94394
120.1266 18.38489
120.6087 21.64581
121.0908 25.25119
121.5729 28.24960
122.0550 30.40900
122.5371 32.33298
123.0193 34.56097
123.5014 37.14279
123.9835 39.58737
124.4656 41.59427
124.9477 43.35114
125.4298 44.98349
125.9120 46.50485
126.3941 47.95923
126.8762 49.43408
127.3583 50.98737
127.8404 52.56015
128.3225 53.83347
128.8047 55.17728
129.2868 57.12445
129.7689 60.12405
130.2510 64.05725
130.7331 67.46655
131.2152 69.54980
131.6974 71.85233
132.1795 74.94983
132.6616 78.62189
133.1437 82.23822
133.6258 85.22934
134.1079 87.45947
134.5901 90.00583
135.0722 93.06046
135.5543 96.20886
136.0364 99.07446
136.5185 101.6737
137.0006 104.4878
137.4828 108.1821
137.9649 113.0695
138.4470 117.2281
138.9291 119.8872
139.4112 122.0385
139.8933 124.8604
140.3755 128.6473
140.8576 132.9305
141.3397 137.2447
141.8218 141.6571
142.3039 146.0241
142.7860 150.3078
143.2681 154.6296
143.7503 159.0613
144.2324 163.3232
144.7145 167.7375
145.1966 172.6989
145.6787 178.1031
146.1608 183.2324
146.6430 187.4932
147.1251 190.5083
147.6072 192.7437
148.0893 194.3558
148.5714 195.7386
149.0535 196.5687
149.5357 197.0218
150.0178 197.0244
150.4999 195.7969
150.9820 193.2164
151.4641 189.6989
151.9462 184.7774
152.4284 179.4520
152.9105 174.4708
153.3926 170.1647
153.8747 166.2386
154.3568 161.9091
154.8389 156.8430
155.3211 151.6412
155.8032 146.2476
156.2853 140.7697
156.7674 135.3235
157.2495 129.9416
157.7316 124.7194
158.2138 120.1500
158.6959 116.7520
159.1780 113.3065
159.6601 109.5413
160.1422 105.5277
160.6243 101.4524
161.1065 97.48419
161.5886 93.51102
162.0707 89.19363
162.5528 83.98013
163.0349 78.98676
163.5170 74.88663
163.9991 71.63712
164.4813 68.90445
164.9634 66.82867
165.4455 65.02893
165.9276 62.67828
166.4097 59.41425
166.8918 55.75711
167.3740 52.28943
167.8561 49.09274
168.3382 46.10300
168.8203 43.07233
169.3024 39.94995
169.7845 36.61716
170.2667 33.05579
170.7488 29.25806
171.2309 25.06927
171.7130 19.96268
172.1951 15.48734
172.6772 12.12741
173.1594 9.636200
173.6415 7.716583
174.1236 6.329254
174.6057 5.365326
175.0878 4.164612
175.5699 2.277039
176.0521 0.6679690
176.5342 0.3015440
177.0163 0.8216250
177.4984 1.217682
177.9805 1.726471
178.4626 2.351563
178.9448 2.922272
179.4269 3.486420
179.9090 3.954163
180.3911 4.294952
180.8732 4.513794
181.3553 4.637238
181.8375 4.708038
182.3196 4.755096
182.8017 4.407776
183.2838 3.262665
183.7659 2.175934
184.2480 1.548920
184.7301 1.390747
185.2123 1.542908
185.6944 1.960663
186.1765 2.714935
186.6586 2.796936
187.1407 1.522552
187.6228 8.4930003E-02
188.1050 0.5453800
188.5871 0.2851870
189.0692 0.1363830
189.5513 1.4374000E-02
190.0334 0.6465450
190.5155 1.282959
190.9977 1.848175
191.4798 2.357483
191.9619 2.825012
192.4440 3.251587
192.9261 3.645416
193.4082 3.945404
193.8904 4.197235
194.3725 4.580353
194.8546 5.339569
195.3367 6.238037
195.8188 6.789703
196.3009 6.877869
196.7831 6.777557
197.2652 6.485657
197.7473 6.137939
198.2294 6.143738
198.7115 6.997589
199.1936 8.450775
199.6758 9.368225
200.1579 9.301544
200.6400 9.279480
201.1221 9.935669
201.6042 11.07083
202.0863 12.17978
202.5685 12.86771
203.0506 13.16541
203.5327 13.60760
204.0148 14.32401
204.4969 15.06247
204.9790 15.66077
205.4612 16.19254
205.9433 16.85110
206.4254 17.84280
206.9075 19.19601
207.3896 20.34885
207.8717 21.41931
208.3539 22.16080
208.8360 22.38339
209.3181 22.17719
209.8002 21.74680
210.2823 21.20380
210.7644 20.48044
211.2466 20.31790
211.7287 21.62531
212.2108 22.60315
212.6929 22.33167
213.1750 21.01389
213.6571 19.49258
214.1393 18.54288
214.6214 18.27191
215.1035 17.83420
215.5856 17.24173
216.0677 16.51697
216.5498 15.56723
217.0320 14.45664
217.5141 13.37155
217.9962 12.44885
218.4783 11.68661
218.9604 11.39963
219.4425 12.12314
219.9247 12.82712
220.4068 12.84702
220.8889 12.18698
221.3710 11.24286
221.8531 10.15778
222.3352 8.971405
222.8174 8.898712
223.2995 10.99863
223.7816 13.42148
224.2637 14.82477
224.7458 15.14304
225.2279 14.96307
225.7100 14.52371
226.1922 13.92682
226.6743 13.82980
227.1564 14.49332
227.6385 15.53812
228.1206 16.76688
228.6027 18.18091
229.0849 19.39227
229.5670 19.89438
230.0491 19.95551
230.5312 20.35541
231.0133 21.49899
231.4954 22.88901
231.9776 23.95221
232.4597 24.65305
232.9418 25.29663
233.4239 26.01199
233.9060 26.77939
234.3881 27.60938
234.8703 28.58630
235.3524 29.60837
235.8345 30.55737
236.3166 31.45212
236.7987 32.18146
237.2808 32.42844
237.7630 32.56586
238.2451 33.06665
238.7272 34.19629
239.2093 35.59750
239.6914 36.75723
240.1735 37.72726
240.6557 38.32266
241.1378 38.16898
241.6199 37.81281
242.1020 37.77600
242.5841 38.26849
243.0662 38.93942
243.5484 39.23413
244.0305 39.11029
244.5126 38.66568
244.9947 38.14819
245.4768 37.37842
245.9589 36.06818
246.4410 34.07455
246.9232 31.60956
247.4053 28.96945
247.8874 25.96552
248.3695 23.35504
248.8516 21.47653
249.3337 19.86032
249.8159 18.07330
250.2980 15.99310
250.7801 13.97974
251.2622 12.68341
251.7443 12.49387
252.2264 12.17053
252.7086 11.50836
253.1907 10.75830
253.6728 10.04620
254.1549 9.419250
254.6370 8.907074
255.1191 8.572327
255.6013 8.517578
256.0834 8.432190
256.5655 8.486298
257.0476 8.413086
257.5297 7.827942
258.0118 6.757874
258.4940 5.741669
258.9761 5.552246
259.4582 6.592468
259.9403 7.487091
260.4224 8.202362
260.9045 8.837128
261.3867 9.481934
261.8688 10.13232
262.3509 10.67612
262.8330 10.95877
263.3151 10.84824
263.7972 10.96582
264.2794 11.37711
264.7615 11.91534
265.2436 12.51224
265.7257 13.14627
266.2078 13.80954
266.6899 14.50507
267.1721 15.25146
267.6542 15.88480
268.1363 16.44443
268.6184 16.88412
269.1005 17.08887
269.5826 17.12497
270.0648 17.21140
270.5469 17.54190
271.0290 18.12659
271.5111 18.58789
271.9932 18.67252
272.4753 18.90408
272.9575 19.72778
273.4396 20.91498
273.9217 21.84576
274.4038 22.09631
274.8859 21.70764
275.3680 21.15210
275.8501 19.92902
276.3322 19.10715
276.8144 19.28448
277.2965 20.14471
277.7786 21.04211
278.2607 21.69443
278.7428 22.03549
279.2249 21.70239
279.7071 20.11237
280.1892 18.67563
280.6713 17.86151
281.1534 17.43213
281.6355 16.98465
282.1176 16.36212
282.5998 15.56906
283.0819 14.57806
283.5640 13.06705
284.0461 11.90961
284.5282 11.48700
285.0103 11.47580
285.4925 11.41568
285.9746 11.15076
286.4567 10.75919
286.9388 10.39453
287.4209 10.14841
287.9030 9.791901
288.3852 9.171387
288.8673 8.483734
289.3494 7.957458
289.8315 7.668213
290.3136 7.555450
290.7957 7.611420
291.2779 7.882782
291.7600 7.921021
292.2421 7.273376
292.7242 6.602661
293.2063 6.654205
293.6884 7.512848
294.1706 8.561127
294.6527 9.257599
295.1348 9.586029
295.6169 9.910583
296.0990 10.15973
296.5811 10.47028
297.0633 11.03366
297.5454 11.82339
298.0275 12.51904
298.5096 12.84753
298.9917 12.87595
299.4738 13.10031
299.9560 13.44110
300.4381 14.03857
300.9202 15.16730
301.4023 16.69937
301.8844 18.04599
302.3665 18.83960
302.8487 19.28201
303.3308 19.98761
303.8129 20.93411
304.2950 22.13303
304.7771 23.88452
305.2592 25.91431
305.7414 27.46918
306.2235 28.19318
306.7056 28.44147
307.1877 28.87405
307.6698 29.51898
308.1519 30.17816
308.6341 30.77997
309.1162 31.35632
309.5983 31.94882
310.0804 32.56088
310.5625 33.21185
311.0446 33.88489
311.5268 34.56155
312.0089 35.46814
312.4910 37.21558
312.9731 38.95380
313.4552 39.51303
313.9373 38.69031
314.4195 37.51630
314.9016 36.84674
315.3837 36.67532
315.8658 36.66660
316.3479 37.02426
316.8300 37.37225
317.3121 37.36392
317.7943 37.00699
318.2764 36.59122
318.7585 36.34561
319.2406 36.18558
319.7227 35.74664
320.2048 34.86511
320.6870 33.87848
321.1691 33.11081
321.6512 32.42706
322.1333 31.29785
322.6154 29.36868
323.0975 26.97778
323.5797 25.01758
324.0618 23.47162
324.5439 22.23032
325.0260 21.41348
325.5081 20.84885
325.9902 20.23218
326.4724 19.48593
326.9545 18.59302
327.4366 17.49820
327.9187 16.20029
328.4008 14.79642
328.8829 13.03796
329.3651 11.29666
329.8472 10.14148
330.3293 9.674194
330.8114 9.332550
331.2935 8.545441
331.7756 7.267914
332.2578 6.059631
332.7399 4.971191
333.2220 3.939117
333.7041 2.875427
334.1862 1.803314
334.6683 0.8390200
335.1505 6.5186001E-02
335.6326 0.5107120
336.1147 0.9341740
336.5968 1.146881
337.0789 1.309998
337.5610 1.512421
338.0432 1.714691
338.5253 1.779114
339.0074 1.603149
339.4895 1.342255
339.9716 1.493744
340.4537 2.442474
340.9359 3.017700
341.4180 2.787842
341.9001 2.206329
342.3822 1.845367
342.8643 1.867188
343.3464 1.904419
343.8286 1.372772
344.3107 0.1537170
344.7928 0.9266360
345.2749 0.1291200
345.7570 0.8704530
346.2391 0.9902340
346.7213 0.1774290
347.2034 0.9646610
347.6855 1.939758
348.1676 2.762665
348.6497 3.425781
349.1318 3.858124
349.6140 4.199371
350.0961 4.288849
350.5782 4.331940
351.0603 4.840271
351.5424 6.165222
352.0245 8.033813
352.5067 9.301483
352.9888 9.203064
353.4709 9.463501
353.9530 10.53891
354.4351 11.98093
354.9172 13.30869
355.3994 14.34869
355.8815 15.17291
356.3636 15.90842
356.8457 16.53455
357.3278 17.12048
357.8099 17.45303
358.2920 17.83789
358.7741 18.58939
359.2563 19.66502
359.7384 20.73083
360.2205 21.51967
360.7026 22.07065
361.1847 22.16943
361.6668 21.26979
362.1490 20.41579
362.6311 20.03619
363.1132 19.94968
363.5953 19.80432
364.0774 19.39287
364.5595 18.73627
365.0417 17.91653
365.5238 16.82175
366.0059 15.70399
366.4880 14.52818
366.9701 13.38129
367.4522 12.36342
367.9344 11.50583
368.4165 10.72324
368.8986 9.864548
369.3807 8.859161
369.8628 7.981476
370.3449 7.349792
370.8271 6.746811
371.3092 6.031311
371.7913 5.222794
372.2734 4.422943
372.7555 3.683792
373.2376 3.013306
373.7198 2.635147
374.2019 2.834167
374.6840 2.988464
375.1661 2.852188
375.6482 2.549210
376.1303 2.295441
376.6125 2.215668
377.0946 2.188736
377.5767 1.854218
378.0588 0.9672390
378.5409 0.4739530
379.0230 1.149063
379.5052 2.000580
379.9873 2.106522
380.4694 1.295853
380.9515 0.4853970
381.4336 0.8269040
381.9157 2.287018
382.3979 3.134872
382.8800 2.792038
383.3621 2.183899
383.8442 1.990494
384.3263 2.101242
384.8084 2.084198
385.2906 1.492538
385.7727 0.6522060
386.2548 0.3393250
386.7369 0.6544650
387.2190 1.144638
387.7011 1.804382
388.1833 2.410278
388.6654 2.559296
389.1475 1.943497
389.6296 1.282974
390.1117 1.362976
390.5938 2.067871
391.0760 2.469757
391.5581 2.179749
392.0402 1.558685
392.5223 1.070297
393.0044 0.7069400
393.4865 0.4725190
393.9687 0.4268340
394.4508 0.4986420
394.9329 0.5507970
395.4150 0.5512240
395.8971 0.6499480
396.3792 1.137848
396.8614 1.933868
397.3435 2.160370
397.8256 1.096390
398.3077 8.9570004E-03
398.7898 0.1956180
399.2719 0.3652950
399.7540 0.8889160
400.2361 0.9534610
400.7183 0.7137760
401.2004 0.6657560
401.6825 0.9745030
402.1646 1.228699
402.6467 1.278687
403.1288 1.215576
403.6110 1.141403
404.0931 1.098480
404.5752 1.002731
405.0573 0.6754610
405.5394 2.5635000E-02
406.0215 0.3891600
406.5037 0.4503330
406.9858 0.4194950
407.4679 0.4443820
407.9500 0.4864200
408.4321 0.4044490
408.9142 9.6465997E-02
409.3964 0.3683010
409.8785 0.6724850
410.3606 0.7070470
410.8427 0.7051850
411.3248 0.6886900
411.8069 0.6424410
412.2891 0.5524440
412.7712 0.4139710
413.2533 0.2256010
413.7354 8.2259998E-02
414.2175 0.6486210
414.6996 0.7801210
415.1818 8.3130002E-02
415.6639 0.8712160
416.1460 1.227676
416.6281 1.170944
417.1102 0.7653500
417.5923 0.1136020
418.0745 1.159637
418.5566 1.206924
419.0387 0.3057100
419.5208 1.577621
420.0029 1.878769
420.4850 1.800674
420.9672 1.904236
421.4493 2.318161
421.9314 2.678070
422.4135 2.543182
422.8956 1.947678
423.3777 1.528305
423.8599 1.331802
424.3420 1.417603
424.8241 1.979935
425.3062 2.871704
425.7883 3.559708
426.2704 3.763153
426.7526 3.669403
427.2347 3.464417
427.7168 3.132111
428.1989 2.974075
428.6810 3.183807
429.1631 3.672806
429.6453 4.218567
430.1274 4.906311
430.6095 5.456192
431.0916 5.571854
431.5737 5.473053
432.0558 5.642838
432.5380 6.224731
433.0201 6.915726
433.5022 7.347916
433.9843 7.422592
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