#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:54:50 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1013 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000469.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_1000469 loop_ _publ_author_name 'Xu, Y.P.' 'He, M.' 'Li, X.Z.' 'Dai, L.' 'Wu, L.' 'Li, H.' 'Chen, X.L.' _publ_section_title ; Structure determination of a new compound Li Ca B O3 ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 1111 _journal_page_last 1116 _journal_paper_doi 10.1016/j.jssc.2003.10.018 _journal_volume 177 _journal_year 2004 _chemical_compound_source R110010 _chemical_formula_sum 'B Ca Li O3' _chemical_name_systematic 'Li Ca (B O3)' _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_formula_units_Z 8 _cell_length_a 13.227 _cell_length_b 6.1675 _cell_length_c 6.062 _cell_volume 494.523 _citation_journal_id_ASTM JSSCBI _cod_data_source_file boron0-1_92.cif _cod_data_source_block B1Ca1Li1O3 _cod_original_cell_volume 494.5229 _cod_original_formula_sum 'B1 Ca1 Li1 O3' _cod_database_code 1511464 _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 R110010.rod _rod_data_source.block 3500000 _rod_database.code 1000469 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 1511464 COD http://www.crystallography.net/cod/1511464.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 160.9422 0.0000000E+00 161.4243 0.3508830 161.9064 0.6338350 162.3885 0.4875790 162.8706 5.3482000E-02 163.3527 0.2346950 163.8349 0.4157940 164.3170 1.676567 164.7991 2.536140 165.2812 2.014114 165.7633 1.081970 166.2454 0.6229320 166.7276 1.259514 167.2097 2.112946 167.6918 2.741386 168.1739 3.145538 168.6560 3.447731 169.1381 3.128792 169.6203 2.878159 170.1024 2.975594 170.5845 4.943947 171.0666 7.342667 171.5487 8.651718 172.0309 8.950226 172.5130 9.262657 172.9951 10.57631 173.4772 12.32533 173.9593 13.62995 174.4414 13.61508 174.9236 13.27087 175.4057 13.56988 175.8878 14.51427 176.3699 15.96968 176.8520 18.18489 177.3341 20.84504 177.8163 23.27673 178.2984 25.45914 178.7805 27.14223 179.2626 27.83844 179.7447 27.49579 180.2268 26.58962 180.7090 25.39076 181.1911 23.97220 181.6732 22.56339 182.1553 21.36623 182.6374 20.24134 183.1195 18.86260 183.6017 17.17014 184.0838 15.45468 184.5659 13.88432 185.0480 12.50294 185.5301 11.49561 186.0123 11.36359 186.4944 11.70530 186.9765 11.02616 187.4586 9.031372 187.9407 6.910133 188.4228 6.583931 188.9050 7.883156 189.3871 9.070915 189.8692 9.016525 190.3513 8.004494 190.8334 7.549629 191.3155 7.828232 191.7977 8.401024 192.2798 8.556999 192.7619 8.299034 193.2440 8.031609 193.7261 8.010216 194.2082 8.206131 194.6904 8.257866 195.1725 8.108452 195.6546 7.888550 196.1367 7.900932 196.6188 8.175423 197.1009 8.318398 197.5831 7.964958 198.0652 7.117439 198.5473 6.720779 199.0294 6.923965 199.5115 7.457527 199.9937 7.713989 200.4758 7.615929 200.9579 7.676491 201.4400 8.450256 201.9221 10.05524 202.4042 10.56024 202.8864 9.452042 203.3685 7.594055 203.8506 7.113174 204.3327 8.258797 204.8148 9.754608 205.2969 11.05570 205.7791 12.21069 206.2612 12.74295 206.7433 12.37949 207.2254 11.56531 207.7075 11.57069 208.1896 12.71424 208.6718 13.75296 209.1539 14.08414 209.6360 13.67700 210.1181 13.03483 210.6002 12.13358 211.0823 10.98263 211.5645 9.666916 212.0466 8.103470 212.5287 6.792915 213.0108 6.119957 213.4929 6.333870 213.9750 6.151863 214.4572 5.289177 214.9393 4.074982 215.4214 3.505066 215.9035 3.781517 216.3856 4.289330 216.8678 4.729301 217.3499 5.143219 217.8320 5.361488 218.3141 5.301697 218.7962 4.971794 219.2783 4.733940 219.7605 4.578560 220.2426 4.525284 220.7247 4.615898 221.2068 4.969666 221.6889 5.154381 222.1710 5.130898 222.6532 4.919746 223.1353 4.537376 223.6174 3.829460 224.0995 3.208755 224.5816 2.895111 225.0637 2.989990 225.5459 3.104004 226.0280 3.054077 226.5101 3.054062 226.9922 3.818924 227.4743 5.789032 227.9564 7.842911 228.4386 9.434830 228.9207 10.25187 229.4028 11.30916 229.8849 12.81813 230.3670 14.53040 230.8492 15.75982 231.3313 16.20425 231.8134 16.60223 232.2955 17.27528 232.7776 18.19918 233.2597 19.52023 233.7419 21.80090 234.2240 24.33325 234.7061 25.11454 235.1882 23.41777 235.6703 21.09940 236.1524 18.86282 236.6346 16.64987 237.1167 14.65767 237.5988 12.78978 238.0809 11.16581 238.5630 10.10168 239.0451 9.936844 239.5273 9.824165 240.0094 9.269409 240.4915 7.604874 240.9736 7.327034 241.4557 9.112984 241.9378 11.97671 242.4200 13.79420 242.9021 13.85483 243.3842 14.00085 243.8663 14.90953 244.3484 16.72244 244.8306 18.90387 245.3127 21.55904 245.7948 24.50412 246.2769 27.39600 246.7590 30.15815 247.2411 32.94872 247.7233 35.93165 248.2054 39.36829 248.6875 42.11130 249.1696 44.44850 249.6517 45.88733 250.1338 45.55144 250.6160 43.07278 251.0981 39.46094 251.5802 34.88689 252.0623 29.12634 252.5444 23.34601 253.0265 17.20558 253.5087 11.36373 253.9908 6.861404 254.4729 3.839645 254.9550 1.824585 255.4371 0.9871830 255.9192 1.575165 256.4014 1.286011 256.8835 0.3997800 257.3656 2.448036 257.8477 3.618942 258.3298 3.630096 258.8120 3.396088 259.2941 3.125916 259.7762 2.824501 260.2583 2.365730 260.7404 1.708755 261.2225 0.9423220 261.7047 0.1210020 262.1868 0.7989040 262.6689 1.677917 263.1510 2.605820 263.6331 3.556503 264.1152 3.750504 264.5974 2.726349 265.0795 1.654785 265.5616 1.779282 266.0437 3.502060 266.5258 5.093994 267.0079 6.177185 267.4901 6.839355 267.9722 7.817917 268.4543 9.300919 268.9364 10.75644 269.4185 11.75581 269.9006 12.24391 270.3828 12.48439 270.8649 12.36670 271.3470 12.04515 271.8291 12.32994 272.3112 13.41263 272.7933 14.60336 273.2755 15.33066 273.7576 15.49648 274.2397 15.84207 274.7218 16.39941 275.2039 17.21338 275.6860 18.44580 276.1682 20.14804 276.6503 22.12224 277.1324 24.26691 277.6145 26.56114 278.0966 29.10655 278.5787 32.01181 279.0609 35.05096 279.5430 37.77512 280.0251 40.15060 280.5072 42.36557 280.9893 44.50880 281.4715 46.56555 281.9536 48.70284 282.4357 51.13063 282.9178 53.24854 283.3999 53.84505 283.8820 52.87830 284.3642 51.65541 284.8463 50.83035 285.3284 50.31007 285.8105 49.24565 286.2926 47.38371 286.7747 45.51300 287.2569 44.73824 287.7390 45.05203 288.2211 45.80649 288.7032 47.03102 289.1853 48.52208 289.6674 49.07410 290.1496 48.51369 290.6317 48.25600 291.1138 50.11490 291.5959 53.87793 292.0780 57.85265 292.5602 61.45462 293.0423 64.93262 293.5244 69.00726 294.0065 73.68130 294.4886 78.50858 294.9707 82.98950 295.4529 87.31065 295.9350 92.06209 296.4171 97.59128 296.8992 103.5249 297.3813 109.4116 297.8634 115.1822 298.3456 120.3325 298.8277 124.6432 299.3098 127.9966 299.7919 130.0212 300.2740 130.4697 300.7561 129.8256 301.2383 128.8504 301.7204 127.3961 302.2025 124.8206 302.6846 119.8861 303.1667 113.8051 303.6488 108.2915 304.1310 103.7155 304.6131 99.54626 305.0952 94.89360 305.5773 90.21008 306.0594 86.73264 306.5415 85.32979 307.0237 85.32747 307.5058 86.09053 307.9879 87.59038 308.4700 89.63235 308.9521 92.13203 309.4343 95.07245 309.9164 98.46671 310.3985 102.4634 310.8806 106.8539 311.3627 111.8167 311.8448 117.4121 312.3270 122.3450 312.8091 125.4951 313.2912 127.6694 313.7733 129.8213 314.2554 133.9190 314.7375 136.6679 315.2197 136.0434 315.7018 132.2781 316.1839 127.3489 316.6660 121.6295 317.1481 115.3651 317.6302 108.8341 318.1124 102.2393 318.5945 95.19612 319.0766 86.88029 319.5587 77.81923 320.0408 69.71857 320.5229 63.17197 321.0051 57.69026 321.4872 53.02473 321.9693 49.35094 322.4514 46.18759 322.9335 43.69043 323.4156 41.62349 323.8978 39.53250 324.3799 36.83528 324.8620 34.53993 325.3441 33.09947 325.8262 32.85268 326.3083 32.52469 326.7905 32.15109 327.2726 31.61131 327.7547 30.76439 328.2368 29.29211 328.7189 27.83185 329.2010 26.39952 329.6832 24.96991 330.1653 23.98903 330.6474 23.79460 331.1295 23.82849 331.6116 23.69588 332.0938 23.92705 332.5759 23.05830 333.0580 20.44595 333.5401 16.38065 334.0222 13.22610 334.5043 11.23111 334.9865 9.774338 335.4686 8.578888 335.9507 7.916824 336.4328 6.688126 336.9149 4.444519 337.3970 1.750122 337.8792 0.3090360 338.3613 0.4489290 338.8434 0.8731540 339.3255 1.070358 339.8076 1.039948 340.2898 0.7383880 340.7719 0.1354520 341.2540 0.6857150 341.7361 1.855225 342.2182 3.456665 342.7003 4.376358 343.1825 3.999786 343.6646 2.531830 344.1467 1.303421 344.6288 0.2977600 345.1109 0.4384310 345.5930 0.8280940 346.0752 0.8827510 346.5573 0.7518460 347.0394 0.3484500 347.5215 0.1205900 348.0036 0.1011510 348.4857 0.3947450 348.9679 0.8940120 349.4500 0.8544310 349.9321 0.5106350 350.4142 0.6343840 350.8963 1.402893 351.3784 2.529419 351.8606 3.964752 352.3427 5.541260 352.8248 6.632370 353.3069 6.200668 353.7890 5.250931 354.2711 5.315002 354.7533 6.598282 355.2354 8.095215 355.7175 9.190536 356.1996 9.866867 356.6817 10.10378 357.1638 9.044113 357.6460 8.156860 358.1281 8.900482 358.6102 11.15442 359.0923 13.21318 359.5744 14.08324 360.0565 14.23384 360.5387 14.12738 361.0208 13.64139 361.5029 13.26729 361.9850 13.18320 362.4671 13.32407 362.9492 13.66937 363.4314 14.79286 363.9135 15.84734 364.3956 16.17574 364.8777 15.11179 365.3598 14.15096 365.8419 13.61281 366.3241 13.42223 366.8062 13.42830 367.2883 13.90968 367.7704 14.30376 368.2526 14.55539 368.7347 14.72717 369.2168 14.33679 369.6989 12.86307 370.1810 11.13478 370.6631 9.825455 371.1453 9.215042 371.6274 8.615646 372.1095 7.736359 372.5916 6.686554 373.0737 6.495453 373.5558 7.829178 374.0380 9.034012 374.5201 9.143707 375.0022 7.832138 375.4843 6.446106 375.9664 4.828491 376.4485 3.328766 376.9307 2.771042 377.4128 3.422302 377.8949 4.026733 378.3770 3.813400 378.8591 2.751373 379.3412 2.254074 379.8234 2.436600 380.3055 2.916641 380.7876 3.423111 381.2697 3.938004 381.7518 3.900909 382.2339 2.825867 382.7161 1.368225 383.1982 1.187775 383.6803 2.251617 384.1624 3.553894 384.6445 4.574448 385.1266 5.253189 385.6088 5.387253 386.0909 4.878372 386.5730 4.041992 387.0551 3.064575 387.5372 2.036880 388.0193 1.199570 388.5015 0.6771550 388.9836 0.4195710 389.4657 0.4199980 389.9478 0.6924290 390.4299 1.084839 390.9120 1.568634 391.3942 2.025116 391.8763 2.323166 392.3584 2.426620 392.8405 2.371979 393.3226 2.001053 393.8047 1.414185 394.2869 1.052231 394.7690 1.274185 395.2511 1.644012 395.7332 1.844528 396.2154 1.566940 396.6975 1.669754 397.1796 2.958435 397.6617 4.658783 398.1438 5.412842 398.6259 3.883865 399.1081 2.457657 399.5902 1.822189 400.0723 2.076416 400.5544 2.292191 401.0365 2.685562 401.5186 3.057343 402.0008 3.167328 402.4829 2.863068 402.9650 2.499634 403.4471 1.967117 403.9292 1.378693 404.4113 1.322006 404.8935 2.094879 405.3756 2.691696 405.8577 2.422745 406.3398 1.095734 406.8219 0.5968320 407.3040 1.186569 407.7862 2.143341 408.2683 2.422073 408.7504 2.008057 409.2325 1.439941 409.7146 0.6981350 410.1967 8.2550002E-03 410.6789 0.2254330 411.1610 1.441711 411.6431 2.537399 412.1252 2.288422 412.6073 1.139114 413.0894 0.3476720 413.5716 0.2022860 414.0537 0.4293670 414.5358 0.9627380 415.0179 1.652359 415.5000 2.026947 415.9821 1.361664 416.4643 0.4957430 416.9464 0.4836120 417.4285 1.465607 417.9106 2.258621 418.3927 1.717682 418.8748 0.6774140 419.3570 0.1385500 419.8391 1.514771 420.3212 2.411926 420.8033 1.173203 421.2854 1.642548 421.7675 3.433502 422.2497 2.808990 422.7318 1.398666 423.2139 5.5098999E-02 423.6960 1.782425 424.1781 2.860519 424.6602 2.782227 425.1424 2.100708 425.6245 1.608368 426.1066 1.219040 426.5887 1.161469 427.0709 1.725296 427.5530 2.909042 428.0351 3.196945 428.5172 1.942749 428.9993 0.6784820 429.4814 0.6627960 429.9636 2.366287 430.4457 3.472610 430.9278 3.677826 431.4099 3.298813 431.8920 2.908554 432.3741 2.466263 432.8563 2.320313 433.3384 3.056778 433.8205 4.388107 434.3026 3.971390 434.7847 1.593826 435.2668 0.8353420 435.7490 1.076172 436.2311 0.3192440 436.7132 1.345505 437.1953 1.232498 437.6774 0.8572240 438.1595 1.684692 438.6417 3.400360 439.1238 4.700958 439.6059 4.285812 440.0880 3.320251 440.5701 3.113403 441.0522 3.906616 441.5344 4.773499 442.0165 5.308456 442.4986 5.510345 442.9807 5.371704 443.4628 4.489731 443.9449 3.658798 444.4271 3.151718 444.9092 2.951462 445.3913 2.934830 445.8734 3.597809 446.3555 4.011719 446.8376 3.602310 447.3198 1.474762 447.8019 0.2807010 448.2840 0.7320710 448.7661 1.867691 449.2482 2.297180 449.7303 1.286911 450.2125 0.8278050 450.6946 1.601471 451.1767 3.480530 451.6588 4.423416 452.1409 4.123001 452.6230 3.634750 453.1052 3.921356 453.5873 5.110168 454.0694 5.121033 454.5515 3.433350 455.0337 1.281387 455.5158 0.9386440 455.9979 2.282211 456.4800 3.540161 456.9621 3.774704 457.4442 3.457275 457.9264 3.907791 458.4085 5.084900 458.8906 6.000702 459.3727 5.334991 459.8548 3.998383 460.3369 3.598679 460.8191 4.922424 461.3012 6.263702 461.7833 5.894730 462.2654 4.565018 462.7475 3.810471 463.2296 5.064926 463.7118 6.429993 464.1939 6.617096 464.6760 5.527374 465.1581 4.894531 465.6402 5.596741 466.1223 6.727280 466.6045 7.646988 467.0866 8.378143 467.5687 8.730820 468.0508 8.395416 468.5329 7.730911 469.0150 7.478653 469.4972 7.831238 469.9793 8.250763 470.4614 8.610779 470.9435 8.909225 471.4256 9.006943 471.9077 8.950134 472.3899 8.648407 472.8720 7.805511 473.3541 6.307617 473.8362 5.475250 474.3183 5.553970 474.8004 6.262207 475.2826 7.396530 475.7647 8.872665 476.2468 9.662567 476.7289 8.392395 477.2110 6.215897 477.6931 6.019958 478.1753 7.790970 478.6574 9.802231 479.1395 10.66888 479.6216 10.63216 480.1037 10.41170 480.5858 10.03261 481.0680 9.839127 481.5501 10.41377 482.0322 11.25185 482.5143 11.35463 482.9964 9.228073 483.4786 7.227768 483.9607 6.698990 484.4428 7.818344 484.9249 8.711456 485.4070 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1302.114 8.2626000E-02 1302.596 0.0000000E+00