#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:43:55 +0300 (Thu, 07 Jun 2018) $
#$Revision: 964 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000425.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_1000425
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 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            R130225.rod
_rod_data_source.block           3500000
_rod_database.code               1000425
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
195.4273 0.0000000E+00
195.9094 0.5600200
196.3915 0.3405000
196.8737 5.2795000E-02
197.3558 0.4056470
197.8379 0.3157880
198.3200 8.0765001E-02
198.8021 9.9770002E-02
199.2842 4.7782999E-02
199.7664 0.2311550
200.2485 0.6121670
200.7306 1.112305
201.2127 1.698334
201.6948 2.192154
202.1769 2.611542
202.6591 3.076553
203.1412 3.761749
203.6233 4.737427
204.1054 5.458496
204.5875 5.642670
205.0696 5.403778
205.5518 5.874680
206.0339 7.243347
206.5160 8.875854
206.9981 10.04221
207.4802 10.56270
207.9623 11.50474
208.4445 13.51483
208.9266 16.24467
209.4087 17.99153
209.8908 18.74741
210.3729 19.23157
210.8550 20.09531
211.3372 21.51820
211.8193 22.66266
212.3014 23.44756
212.7835 23.87169
213.2656 23.31886
213.7477 21.50780
214.2299 19.12462
214.7120 17.00829
215.1941 15.29431
215.6762 13.39934
216.1583 10.99313
216.6404 8.024750
217.1226 5.820526
217.6047 4.600906
218.0868 3.870819
218.5689 3.036438
219.0510 2.040390
219.5331 1.066757
220.0153 0.1122740
220.4974 0.8466030
220.9795 1.545502
221.4616 2.001785
221.9437 2.185837
222.4258 2.015945
222.9080 1.348358
223.3901 0.6399230
223.8722 4.2450000E-02
224.3543 0.4286350
224.8364 0.9755400
225.3185 1.509018
225.8007 2.182281
226.2828 3.198761
226.7649 4.550797
227.2470 6.243332
227.7291 8.330994
228.2112 10.93172
228.6934 13.25597
229.1755 15.24718
229.6576 17.01350
230.1397 18.62410
230.6218 19.99181
231.1039 21.41339
231.5861 22.93359
232.0682 24.57968
232.5503 26.33376
233.0324 28.18779
233.5145 30.15419
233.9966 32.27409
234.4788 34.51051
234.9609 36.95250
235.4430 39.67285
235.9251 42.72440
236.4072 45.63495
236.8893 48.03683
237.3715 50.59558
237.8536 54.16725
238.3357 59.21152
238.8178 64.52901
239.2999 69.76930
239.7820 74.77814
240.2642 80.46231
240.7463 86.77864
241.2284 93.79210
241.7105 101.6773
242.1926 110.8701
242.6747 120.1053
243.1569 129.1583
243.6390 138.1385
244.1211 146.3855
244.6032 154.5834
245.0853 161.5290
245.5674 165.7747
246.0496 166.7645
246.5317 166.1176
247.0138 164.3154
247.4959 161.4377
247.9780 156.2821
248.4601 148.0899
248.9423 138.3698
249.4244 128.6861
249.9065 118.9985
250.3886 109.4050
250.8707 99.62732
251.3528 89.67111
251.8350 81.20819
252.3171 74.73587
252.7992 69.30461
253.2813 63.85278
253.7634 58.17839
254.2455 53.25252
254.7277 49.43143
255.2098 46.72916
255.6919 43.91586
256.1740 40.86290
256.6561 37.84380
257.1382 35.16957
257.6204 32.86946
258.1025 30.79239
258.5846 28.97006
259.0667 27.38464
259.5488 25.79225
260.0309 24.17441
260.5131 22.61606
260.9952 21.21935
261.4773 20.00235
261.9594 18.87842
262.4415 17.83232
262.9236 16.86588
263.4058 16.05978
263.8879 15.43141
264.3700 14.92857
264.8521 14.47873
265.3342 14.03088
265.8163 13.83144
266.2985 13.99976
266.7806 14.45093
267.2627 14.71858
267.7448 14.76828
268.2269 14.69724
268.7090 14.49112
269.1912 14.03740
269.6733 13.95537
270.1554 14.43188
270.6375 15.30666
271.1196 15.92792
271.6017 16.26619
272.0839 16.42732
272.5660 16.40695
273.0481 16.15540
273.5302 16.03868
274.0123 16.05667
274.4944 16.25714
274.9766 16.87842
275.4587 18.03856
275.9408 19.16014
276.4229 19.83205
276.9050 20.02438
277.3871 20.22150
277.8693 20.44160
278.3514 20.68364
278.8335 21.00046
279.3156 21.41582
279.7977 21.85988
280.2798 22.47148
280.7620 23.26569
281.2441 23.36703
281.7262 22.54944
282.2083 21.31294
282.6904 20.48193
283.1725 20.10542
283.6547 20.14986
284.1368 20.85463
284.6189 22.10307
285.1010 22.70831
285.5831 22.56641
286.0652 21.97774
286.5474 21.21208
287.0295 20.28159
287.5116 19.57431
287.9937 19.36313
288.4758 19.54301
288.9579 19.56337
289.4401 19.41925
289.9222 19.14294
290.4043 18.55994
290.8864 17.77481
291.3685 17.57329
291.8506 18.51266
292.3328 20.22978
292.8149 21.63782
293.2970 22.72903
293.7791 23.70966
294.2612 24.62637
294.7433 25.55728
295.2255 26.80548
295.7076 28.45863
296.1897 30.49008
296.6718 32.91542
297.1539 35.71461
297.6360 38.58586
298.1182 40.94443
298.6003 43.14174
299.0824 46.24741
299.5645 51.15714
300.0466 56.45561
300.5287 59.93985
301.0109 61.80614
301.4930 63.56415
301.9751 66.14626
302.4572 69.36603
302.9393 72.87198
303.4214 76.68365
303.9036 80.67194
304.3857 84.69562
304.8678 88.76855
305.3499 93.04036
305.8320 97.74460
306.3141 102.6138
306.7963 107.2120
307.2784 111.4550
307.7605 115.6205
308.2426 119.8015
308.7247 124.0788
309.2068 128.6482
309.6890 133.8239
310.1711 139.2118
310.6532 144.4762
311.1353 149.5865
311.6174 154.4163
312.0995 158.9097
312.5817 162.9932
313.0638 166.6199
313.5459 169.5063
314.0280 172.1626
314.5101 175.0525
314.9922 178.2411
315.4744 180.9371
315.9565 182.7491
316.4386 183.8588
316.9207 184.4546
317.4028 184.7949
317.8849 184.4860
318.3671 183.3498
318.8492 181.3904
319.3313 178.8263
319.8134 175.3051
320.2955 171.4134
320.7776 167.6588
321.2598 164.8958
321.7419 161.4440
322.2240 156.5697
322.7061 150.5267
323.1882 144.6647
323.6703 139.6537
324.1525 134.5794
324.6346 128.9725
325.1167 122.0071
325.5988 115.5110
326.0809 110.1531
326.5630 105.4292
327.0452 99.93042
327.5273 92.45584
328.0094 85.23358
328.4915 79.08725
328.9736 74.69167
329.4557 70.02365
329.9379 65.00552
330.4200 59.71591
330.9021 54.32483
331.3842 48.41846
331.8663 42.89793
332.3484 37.99770
332.8306 33.86493
333.3127 29.91612
333.7948 26.03874
334.2769 22.43073
334.7590 19.40395
335.2411 17.17938
335.7233 14.98795
336.2054 12.66582
336.6875 10.21712
337.1696 7.980362
337.6517 5.937531
338.1339 4.154129
338.6160 2.806473
339.0981 2.011475
339.5802 0.9886320
340.0623 0.5122380
340.5444 2.254532
341.0266 3.338089
341.5087 3.714828
341.9908 3.764877
342.4729 3.615997
342.9550 3.274155
343.4371 3.165787
343.9193 3.412262
344.4014 3.748932
344.8835 3.696365
345.3656 3.256210
345.8477 2.647278
346.3298 2.007751
346.8120 1.290985
347.2941 0.2781680
347.7762 1.084229
348.2583 2.548248
348.7404 3.766434
349.2225 4.816498
349.7047 6.019058
350.1868 7.448090
350.6689 9.120499
351.1510 11.13643
351.6331 13.48456
352.1152 16.00591
352.5974 18.55540
353.0795 21.18413
353.5616 23.98581
354.0437 26.97816
354.5258 30.14787
355.0079 33.71588
355.4901 37.55197
355.9722 41.14056
356.4543 43.62526
356.9364 45.95111
357.4185 49.18304
357.9006 53.71318
358.3828 58.59746
358.8649 63.65961
359.3470 68.66937
359.8291 73.20619
360.3112 76.96732
360.7933 80.28503
361.2755 83.31744
361.7576 86.04500
362.2397 88.72786
362.7218 92.30533
363.2039 95.58881
363.6860 97.25204
364.1682 96.17352
364.6503 94.16782
365.1324 91.99612
365.6145 89.62166
366.0966 85.90291
366.5787 79.62570
367.0609 72.60759
367.5430 66.01660
368.0251 60.21674
368.5072 54.40855
368.9893 48.44876
369.4714 42.56454
369.9536 37.37425
370.4357 33.02052
370.9178 28.96613
371.3999 25.10419
371.8820 21.39268
372.3641 18.13383
372.8463 15.33348
373.3284 12.99170
373.8105 11.09755
374.2926 9.707916
374.7747 8.518250
375.2568 7.492371
375.7390 6.631866
376.2211 5.638153
376.7032 4.387238
377.1853 3.307190
377.6674 2.828934
378.1495 3.011856
378.6317 3.093765
379.1138 2.908112
379.5959 2.567978
380.0780 2.375641
380.5601 2.340622
381.0422 2.445129
381.5244 2.767151
382.0065 3.255096
382.4886 3.558243
382.9707 3.590469
383.4528 3.595718
383.9349 3.907028
384.4171 4.503525
384.8992 5.245972
385.3813 6.115158
385.8634 7.078232
386.3455 8.219254
386.8276 9.551697
387.3098 10.62675
387.7919 10.81834
388.2740 10.51874
388.7561 10.44183
389.2382 11.07407
389.7203 11.77045
390.2025 11.78214
390.6846 11.28893
391.1667 11.15115
391.6488 12.40427
392.1309 13.91684
392.6130 14.68414
393.0952 14.20679
393.5773 13.62907
394.0594 13.35300
394.5415 13.31674
395.0236 13.40511
395.5057 13.64580
395.9879 13.95358
396.4700 14.33307
396.9521 14.81288
397.4342 15.18866
397.9163 15.42322
398.3984 15.47633
398.8806 15.37248
399.3627 14.45767
399.8448 14.22752
400.3269 15.22142
400.8090 17.24005
401.2911 18.64786
401.7733 19.10889
402.2554 19.33195
402.7375 19.68694
403.2196 20.21915
403.7017 20.85532
404.1838 21.63463
404.6660 22.48384
405.1481 23.22548
405.6302 23.78911
406.1123 24.39543
406.5944 25.15323
407.0765 26.05466
407.5587 26.87021
408.0408 27.60480
408.5229 28.24660
409.0050 28.80331
409.4871 29.26581
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410.9335 29.62276
411.4156 29.35089
411.8977 28.88431
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413.3441 28.67537
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414.3083 26.09709
414.7904 24.06854
415.2725 22.70474
415.7546 21.85193
416.2368 21.15463
416.7189 20.85651
417.2010 20.38168
417.6831 19.05795
418.1652 16.94868
418.6473 14.99521
419.1295 13.90079
419.6116 13.11102
420.0937 12.14021
420.5758 10.63324
421.0579 9.257996
421.5400 8.304504
422.0222 7.634415
422.5043 6.876068
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423.4685 4.968994
423.9506 3.720062
424.4327 1.998840
424.9149 0.8778080
425.3970 0.9904480
425.8791 1.387436
426.3612 1.065155
426.8433 0.8523410
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428.2897 0.6709900
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435.5214 1.207336
436.0035 2.374146
436.4857 3.027023
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437.4499 4.141571
437.9320 5.533218
438.4141 7.029846
438.8962 7.897934
439.3784 8.349976
439.8605 9.012695
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440.8247 12.06075
441.3068 13.52101
441.7889 14.75641
442.2711 15.85086
442.7532 16.69684
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453.8419 47.01112
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490.4827 24.65880
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491.4470 25.97867
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492.4112 27.68401
492.8933 28.53206
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493.8575 29.18787
494.3397 29.39703
494.8218 29.79031
495.3039 30.09813
495.7860 29.74954
496.2681 28.94331
496.7502 28.35809
497.2324 28.85825
497.7145 29.42749
498.1966 28.92805
498.6787 27.29352
499.1608 25.79247
499.6429 25.27515
500.1251 25.08621
500.6072 24.63399
501.0893 23.75047
501.5714 22.64182
502.0535 21.12225
502.5356 19.40834
503.0178 17.99194
503.4999 17.40959
503.9820 16.55417
504.4641 15.03868
504.9462 12.82724
505.4283 11.00095
505.9105 9.751907
506.3926 8.617920
506.8747 7.131195
507.3568 5.158829
507.8389 3.852722
508.3210 3.497696
508.8032 3.578354
509.2853 3.192169
509.7674 2.366074
510.2495 1.564468
510.7316 0.9621580
511.2137 0.5072780
511.6959 0.1424260
512.1780 0.1440730
512.6601 0.5152740
513.1422 1.375916
513.6243 2.279800
514.1064 2.568573
514.5886 1.973541
515.0707 1.327042
515.5528 1.049225
516.0349 1.067154
516.5170 1.269989
516.9991 1.865265
517.4813 2.389420
517.9634 2.713730
518.4455 2.837234
518.9276 2.796158
519.4097 2.661789
519.8918 2.292526
520.3740 1.563400
520.8561 0.2518920
521.3382 0.6773380
521.8203 1.062592
522.3024 1.247208
522.7845 1.603378
523.2667 2.130661
523.7488 2.819244
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1301.885 0.0000000E+00
