#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:34:49 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1162 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000581.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_1000581
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        R050591
_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            R050591.rod
_rod_data_source.block           3500000
_rod_database.code               1000581
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
120.9924 0.0000000E+00
121.4745 55.02539
121.9566 57.90332
122.4388 544.6201
122.9209 1431.201
123.4030 2726.730
123.8851 4361.609
124.3672 6209.611
124.8493 8349.814
125.3315 10836.04
125.8136 12767.44
126.2957 14116.11
126.7778 14777.88
127.2599 14400.98
127.7420 13071.23
128.2242 11352.90
128.7063 9948.771
129.1884 8792.408
129.6705 8153.096
130.1526 8206.117
130.6347 8551.033
131.1169 8985.129
131.5990 9418.021
132.0811 9764.582
132.5632 9833.928
133.0453 9482.178
133.5274 9004.278
134.0096 8332.610
134.4917 7566.416
134.9738 6822.565
135.4559 6137.594
135.9380 5538.961
136.4201 5133.021
136.9023 4905.885
137.3844 4817.577
137.8665 4860.721
138.3486 5027.867
138.8307 5300.582
139.3128 5674.072
139.7950 6164.788
140.2771 6760.299
140.7592 7472.569
141.2413 8280.433
141.7234 9161.561
142.2055 10109.28
142.6877 11152.92
143.1698 12313.62
143.6519 13571.99
144.1340 14935.30
144.6161 16405.54
145.0982 17989.70
145.5803 19708.53
146.0625 21556.02
146.5446 23597.10
147.0267 25875.07
147.5088 28331.23
147.9909 30913.12
148.4730 33613.68
148.9552 36420.96
149.4373 39107.46
149.9194 41877.72
150.4015 44296.82
150.8836 46362.22
151.3657 47975.24
151.8479 49000.88
152.3300 49313.95
152.8121 48893.55
153.2942 47727.23
153.7763 45679.26
154.2584 43188.07
154.7406 40332.19
155.2227 37205.87
155.7048 33971.58
156.1869 30777.59
156.6690 27606.02
157.1511 24698.98
157.6333 22089.22
158.1154 19718.69
158.5975 17571.71
159.0796 15643.64
159.5617 13909.37
160.0438 12371.84
160.5260 11019.58
161.0081 9796.890
161.4902 8719.702
161.9723 7764.515
162.4544 6893.923
162.9365 6111.729
163.4187 5405.024
163.9008 4757.258
164.3829 4165.602
164.8650 3627.310
165.3471 3149.206
165.8292 2727.593
166.3113 2347.445
166.7935 2015.641
167.2756 1721.012
167.7577 1452.958
168.2398 1210.028
168.7219 989.4209
169.2040 791.5869
169.6862 621.3853
170.1683 472.7300
170.6504 357.3594
171.1325 252.6580
171.6146 144.7920
172.0967 31.69580
172.5789 78.40039
173.0610 172.7478
173.5431 246.6189
174.0252 315.5022
174.5073 382.5991
174.9894 445.7117
175.4716 501.6235
175.9537 549.9778
176.4358 594.8794
176.9179 644.4475
177.4000 707.0598
177.8821 762.6033
178.3643 810.3308
178.8464 821.9038
179.3285 823.3684
179.8106 811.2979
180.2927 789.6643
180.7748 760.5168
181.2570 722.3572
181.7391 680.2559
182.2212 636.3281
182.7033 588.9963
183.1854 535.6472
183.6675 475.1902
184.1497 408.1150
184.6318 334.8860
185.1139 256.4717
185.5960 173.1011
186.0781 88.60229
186.5602 2.3193000E-02
187.0423 100.4343
187.5245 214.2246
188.0066 345.7192
188.4887 497.3857
188.9708 662.3533
189.4529 854.7869
189.9350 1086.300
190.4172 1354.955
190.8993 1650.629
191.3814 1993.078
191.8635 2346.792
192.3456 2678.549
192.8277 3009.647
193.3099 3265.342
193.7920 3367.175
194.2741 3306.460
194.7562 3153.825
195.2383 2851.541
195.7204 2504.417
196.2026 2191.792
196.6847 1929.638
197.1668 1717.456
197.6489 1556.362
198.1310 1452.396
198.6131 1386.241
199.0953 1362.255
199.5774 1364.062
200.0595 1381.107
200.5416 1409.493
201.0237 1449.090
201.5058 1500.047
201.9880 1565.017
202.4701 1638.309
202.9522 1715.075
203.4343 1799.003
203.9164 1893.444
204.3985 1999.675
204.8807 2116.806
205.3628 2241.894
205.8449 2364.230
206.3270 2511.463
206.8091 2683.333
207.2912 2880.048
207.7733 3100.238
208.2555 3342.349
208.7376 3610.980
209.2197 3923.889
209.7018 4308.802
210.1839 4711.521
210.6660 5161.085
211.1482 5617.606
211.6303 6048.870
212.1124 6446.381
212.5945 6777.881
213.0766 6901.926
213.5587 6797.285
214.0409 6538.684
214.5230 6065.751
215.0051 5453.872
215.4872 4813.048
215.9693 4185.427
216.4514 3588.786
216.9336 3104.447
217.4157 2738.356
217.8978 2439.736
218.3799 2202.028
218.8620 2019.758
219.3441 1878.499
219.8263 1776.470
220.3084 1709.745
220.7905 1662.808
221.2726 1636.321
221.7547 1623.846
222.2368 1620.820
222.7190 1628.633
223.2011 1653.073
223.6832 1697.154
224.1653 1761.238
224.6474 1839.230
225.1295 1931.375
225.6117 2034.213
226.0938 2147.157
226.5759 2269.400
227.0580 2396.306
227.5401 2533.563
228.0222 2668.281
228.5043 2786.587
228.9865 2885.241
229.4686 2971.156
229.9507 3045.474
230.4328 3106.997
230.9149 3161.967
231.3970 3202.839
231.8792 3247.400
232.3613 3309.087
232.8434 3389.661
233.3255 3487.023
233.8076 3600.660
234.2897 3731.256
234.7719 3872.332
235.2540 4015.662
235.7361 4176.399
236.2182 4363.490
236.7003 4581.085
237.1824 4828.752
237.6646 5101.466
238.1467 5396.816
238.6288 5748.229
239.1109 6153.064
239.5930 6627.511
240.0751 7183.408
240.5573 7823.854
241.0394 8552.750
241.5215 9370.846
242.0036 10284.33
242.4857 11284.32
242.9678 12468.50
243.4500 13660.87
243.9321 14860.87
244.4142 16018.21
244.8963 16992.87
245.3784 17650.09
245.8605 18013.96
246.3427 17934.46
246.8248 17286.57
247.3069 16340.65
247.7890 15103.31
248.2711 13643.06
248.7532 12134.28
249.2354 10730.42
249.7175 9427.002
250.1996 8277.788
250.6817 7285.193
251.1638 6420.724
251.6459 5691.056
252.1281 5084.325
252.6102 4577.803
253.0923 4150.743
253.5744 3811.744
254.0565 3505.013
254.5386 3229.851
255.0208 2980.278
255.5029 2753.971
255.9850 2550.290
256.4671 2369.646
256.9492 2213.177
257.4313 2083.272
257.9135 1958.188
258.3956 1829.330
258.8777 1712.339
259.3598 1615.400
259.8419 1536.517
260.3240 1468.324
260.8062 1405.966
261.2883 1349.386
261.7704 1292.185
262.2525 1230.217
262.7346 1171.662
263.2167 1121.390
263.6989 1077.475
264.1810 1034.991
264.6631 990.4622
265.1452 944.7002
265.6273 903.7410
266.1094 866.3799
266.5916 832.4546
267.0737 802.6655
267.5558 776.4419
268.0379 752.4685
268.5200 730.1387
269.0021 709.4678
269.4843 690.5078
269.9664 674.4385
270.4485 658.2239
270.9306 637.9612
271.4127 616.8979
271.8948 602.5364
272.3770 598.9561
272.8591 602.5708
273.3412 604.5249
273.8233 604.0493
274.3054 603.8398
274.7875 604.7458
275.2697 605.5789
275.7518 604.8757
276.2339 602.0518
276.7160 599.2322
277.1981 601.1626
277.6802 608.9204
278.1623 615.6255
278.6444 617.6448
279.1266 617.9932
279.6087 621.9897
280.0908 631.4800
280.5729 643.2129
281.0550 652.1392
281.5371 658.1709
282.0193 667.8020
282.5014 688.3237
282.9835 711.6946
283.4656 724.2400
283.9477 722.1438
284.4298 718.0950
284.9120 726.0781
285.3941 744.5962
285.8762 763.3301
286.3583 780.6897
286.8404 796.1736
287.3225 808.1868
287.8047 816.1313
288.2868 825.3359
288.7689 838.9343
289.2510 857.3191
289.7331 882.7373
290.2152 918.0654
290.6974 959.0183
291.1795 998.5752
291.6616 1036.501
292.1437 1083.798
292.6258 1145.710
293.1079 1224.163
293.5901 1321.615
294.0722 1443.104
294.5543 1578.348
295.0364 1717.733
295.5185 1862.294
296.0006 2019.699
296.4828 2195.573
296.9649 2387.206
297.4470 2585.680
297.9291 2788.640
298.4112 3000.850
298.8933 3225.913
299.3755 3462.858
299.8576 3711.488
300.3397 3973.574
300.8218 4245.826
301.3039 4522.348
301.7860 4802.051
302.2682 5087.544
302.7503 5378.022
303.2324 5676.318
303.7145 5996.341
304.1966 6347.609
304.6787 6714.048
305.1609 7070.974
305.6430 7422.058
306.1251 7800.788
306.6072 8228.737
307.0893 8693.894
307.5714 9169.875
308.0536 9650.880
308.5357 10149.44
309.0178 10672.11
309.4999 11217.26
309.9820 11791.34
310.4641 12398.36
310.9463 13033.02
311.4284 13684.15
311.9105 14349.34
312.3926 15029.39
312.8747 15729.06
313.3568 16442.31
313.8390 17156.18
314.3211 17887.40
314.8032 18596.84
315.2853 19261.42
315.7674 19880.12
316.2495 20428.58
316.7317 20912.79
317.2138 21301.72
317.6959 21565.56
318.1780 21699.34
318.6601 21713.33
319.1422 21617.54
319.6243 21409.55
320.1064 21072.43
320.5886 20580.21
321.0707 19965.69
321.5528 19281.41
322.0349 18525.78
322.5170 17719.68
322.9991 16847.84
323.4813 15931.96
323.9634 15018.72
324.4455 14115.96
324.9276 13231.65
325.4097 12379.72
325.8918 11555.52
326.3740 10773.29
326.8561 10033.08
327.3382 9338.059
327.8203 8690.679
328.3024 8093.057
328.7845 7528.072
329.2667 6984.458
329.7488 6464.766
330.2309 5975.928
330.7130 5519.827
331.1951 5097.010
331.6772 4711.916
332.1594 4364.256
332.6415 4040.037
333.1236 3732.184
333.6057 3444.045
334.0878 3175.350
334.5699 2929.453
335.0521 2699.842
335.5342 2479.779
336.0163 2272.083
336.4984 2083.901
336.9805 1922.550
337.4626 1777.460
337.9448 1632.712
338.4269 1485.630
338.9090 1346.757
339.3911 1220.679
339.8732 1105.147
340.3553 998.1582
340.8375 900.2048
341.3196 807.5518
341.8017 714.6536
342.2838 621.9951
342.7659 540.3369
343.2480 477.2542
343.7302 422.9600
344.2123 367.7771
344.6944 311.1914
345.1765 255.9849
345.6586 202.4434
346.1407 152.5762
346.6229 112.2830
347.1050 89.24878
347.5871 69.39209
348.0692 43.89380
348.5513 14.38159
349.0334 13.93970
349.5156 38.76855
349.9977 59.92456
350.4798 76.54077
350.9619 88.46094
351.4440 97.36890
351.9261 101.5330
352.4083 103.3696
352.8904 106.6213
353.3725 112.3054
353.8546 120.3489
354.3367 132.6239
354.8188 152.4957
355.3010 161.5098
355.7831 151.7209
356.2652 134.3019
356.7473 118.8667
357.2294 106.5392
357.7115 93.40820
358.1937 75.70239
358.6758 53.15283
359.1579 32.04785
359.6400 17.13257
360.1221 1.044189
360.6042 29.16650
361.0863 64.53857
361.5685 99.52148
362.0506 129.9541
362.5327 156.8147
363.0148 184.0515
363.4969 214.9973
363.9790 242.1301
364.4612 267.2354
364.9433 286.9465
365.4254 296.2651
365.9075 293.6924
366.3896 282.6055
366.8717 268.5428
367.3539 253.7148
367.8360 229.4597
368.3181 189.0974
368.8002 145.3063
369.2823 105.8925
369.7644 71.71790
370.2466 39.18860
370.7287 4.330444
371.2108 33.41858
371.6929 63.12158
372.1750 80.99658
372.6571 95.70190
373.1393 109.7059
373.6214 122.4042
374.1035 132.5481
374.5856 139.3500
375.0677 143.2905
375.5498 146.0463
376.0320 148.6536
376.5141 148.1686
376.9962 145.4076
377.4783 139.1958
377.9604 126.6967
378.4425 107.9269
378.9247 88.09619
379.4068 75.92078
379.8889 76.30054
380.3710 66.94812
380.8531 40.09192
381.3352 9.955811
381.8174 17.77649
382.2995 43.38550
382.7816 69.72522
383.2637 98.73926
383.7458 130.2561
384.2279 162.2400
384.7101 194.2183
385.1922 226.6520
385.6743 256.2506
386.1564 287.2148
386.6385 326.1436
387.1206 376.2806
387.6028 431.1252
388.0849 479.3595
388.5670 518.3479
389.0491 562.7180
389.5312 616.2732
390.0133 676.7334
390.4955 744.7781
390.9776 819.8545
391.4597 896.7566
391.9418 971.2490
392.4239 1044.149
392.9060 1117.725
393.3882 1189.624
393.8703 1266.980
394.3524 1356.199
394.8345 1453.747
395.3166 1552.584
395.7987 1647.182
396.2809 1743.748
396.7630 1850.382
397.2451 1968.318
397.7272 2090.030
398.2093 2213.273
398.6914 2338.977
399.1736 2466.579
399.6557 2595.380
400.1378 2732.087
400.6199 2881.511
401.1020 3042.100
401.5841 3209.103
402.0662 3380.341
402.5483 3560.463
403.0305 3758.982
403.5126 3974.647
403.9947 4184.702
404.4768 4375.107
404.9589 4564.942
405.4410 4774.510
405.9232 5002.191
406.4053 5231.492
406.8874 5454.973
407.3695 5668.610
407.8516 5862.536
408.3337 6034.578
408.8159 6191.900
409.2980 6343.101
409.7801 6480.334
410.2622 6594.240
410.7443 6682.805
411.2264 6739.276
411.7086 6752.918
412.1907 6712.475
412.6728 6647.903
413.1549 6557.833
413.6370 6447.851
414.1191 6322.183
414.6013 6179.966
415.0834 6016.272
415.5655 5826.363
416.0476 5611.276
416.5297 5394.500
417.0118 5180.026
417.4940 4959.564
417.9761 4726.806
418.4582 4488.164
418.9403 4253.326
419.4224 4024.850
419.9045 3803.668
420.3867 3588.746
420.8688 3380.198
421.3509 3181.077
421.8330 2998.440
422.3151 2819.958
422.7972 2636.688
423.2794 2451.719
423.7615 2275.935
424.2436 2117.737
424.7257 1976.383
425.2078 1845.541
425.6899 1728.887
426.1721 1617.128
426.6542 1502.818
427.1363 1391.819
427.6184 1291.787
428.1005 1205.615
428.5826 1125.197
429.0648 1041.740
429.5469 955.0538
430.0290 873.2129
430.5111 799.4521
430.9932 730.6990
431.4753 663.8005
431.9575 598.8876
432.4396 536.3530
432.9217 476.3577
433.4038 419.3716
433.8859 365.5898
434.3680 315.3140
434.8502 269.4050
435.3323 229.6216
435.8144 195.3132
436.2965 162.8578
436.7786 131.6128
437.2607 102.7117
437.7429 75.54785
438.2250 51.30591
438.7071 32.44482
439.1892 19.65796
439.6713 11.97656
440.1534 9.085449
440.6356 12.32959
441.1177 12.78931
441.5998 2.437500
442.0819 5.719727
442.5640 0.8984380
443.0461 15.54199
443.5282 34.86572
444.0103 50.90674
444.4925 65.16455
444.9746 86.01953
445.4567 119.0366
445.9388 151.8394
446.4209 181.6414
446.9030 211.1987
447.3852 243.2856
447.8673 278.6033
448.3494 317.2629
448.8315 361.2698
449.3136 414.1270
449.7957 454.4255
450.2779 474.2200
450.7600 489.1233
451.2421 505.2542
451.7242 520.1841
452.2063 528.1331
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