#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:28:29 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1125 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000554.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_1000554 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 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 R110010.rod _rod_data_source.block 3500000 _rod_database.code 1000554 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 134.9602 0.0000000E+00 135.4423 5.3710002E-03 135.9244 0.9275700 136.4065 1.799557 136.8886 2.021198 137.3708 1.613419 137.8529 1.392349 138.3350 1.394154 138.8171 1.510536 139.2992 1.883324 139.7813 2.361412 140.2635 2.601566 140.7456 2.245777 141.2277 1.151031 141.7098 0.7909090 142.1919 1.645611 142.6740 2.679058 143.1561 3.357948 143.6383 3.634567 144.1204 3.761406 144.6025 3.968391 145.0846 4.264580 145.5667 4.642265 146.0488 5.178909 146.5310 5.759480 147.0131 6.258911 147.4952 6.649830 147.9773 6.993752 148.4594 7.279163 148.9415 7.512318 149.4237 8.044922 149.9058 9.095337 150.3879 10.53103 150.8700 11.91730 151.3521 12.95718 151.8342 14.27961 152.3164 16.56085 152.7985 19.67281 153.2806 22.71027 153.7627 24.94291 154.2448 26.36388 154.7269 27.73181 155.2091 29.54908 155.6912 30.97053 156.1733 31.62626 156.6554 31.46027 157.1375 30.54221 157.6196 28.88928 158.1018 26.35191 158.5839 23.45878 159.0660 19.72206 159.5481 16.02980 160.0302 12.90192 160.5123 10.48477 160.9945 8.870937 161.4766 8.020775 161.9587 7.792900 162.4408 7.002705 162.9229 6.112999 163.4050 5.387520 163.8871 4.912754 164.3693 4.769520 164.8514 5.079090 165.3335 5.433998 165.8156 5.850151 166.2977 6.266094 166.7798 6.506695 167.2620 6.507168 167.7441 6.471367 168.2262 6.689281 168.7083 7.115368 169.1904 7.601593 169.6725 8.261734 170.1547 8.806450 170.6368 9.140522 171.1189 9.330181 171.6010 9.605453 172.0831 10.08597 172.5652 10.70958 173.0474 11.32638 173.5295 12.02890 174.0116 12.76555 174.4937 13.38983 174.9758 13.96167 175.4579 14.70092 175.9401 15.85069 176.4222 17.13932 176.9043 18.31320 177.3864 19.39449 177.8685 20.22240 178.3506 20.69318 178.8328 20.83817 179.3149 20.47865 179.7970 19.34974 180.2791 17.81097 180.7612 16.11034 181.2433 14.31288 181.7255 12.45284 182.2076 10.56272 182.6897 8.497017 183.1718 6.696136 183.6539 5.171543 184.1360 3.926777 184.6181 3.052757 185.1003 2.613708 185.5824 2.441147 186.0645 1.930801 186.5466 0.6022800 187.0287 0.4904520 187.5108 1.304310 187.9930 1.783806 188.4751 1.751839 188.9572 1.073402 189.4393 5.4935001E-02 189.9214 0.5075150 190.4035 0.5002710 190.8857 1.314579 191.3678 1.604397 191.8499 1.492592 192.3320 1.174709 192.8141 0.6878320 193.2962 0.1144100 193.7784 0.1485060 194.2605 9.3906000E-02 194.7426 0.3579290 195.2247 0.4678730 195.7068 0.4647940 196.1889 0.4868970 196.6711 0.6313670 197.1532 0.8638500 197.6353 1.004261 198.1174 1.148212 198.5995 1.131058 199.0816 0.7498130 199.5638 5.6853998E-02 200.0459 0.5875630 200.5280 0.9500920 201.0101 1.115929 201.4922 1.396645 201.9743 2.080757 202.4565 2.613663 202.9386 2.233013 203.4207 0.8995400 203.9028 2.9868999E-02 204.3849 0.7883220 204.8670 2.376122 205.3492 3.680145 205.8313 4.502872 206.3134 4.972771 206.7955 5.215706 207.2776 5.222057 207.7597 5.041870 208.2419 4.588135 208.7240 3.997902 209.2061 3.388618 209.6882 2.797771 210.1703 2.202583 210.6524 1.516678 211.1346 0.6293950 211.6167 3.9066002E-02 212.0988 0.3468440 212.5809 0.4043270 213.0630 0.2885130 213.5451 2.1880999E-02 214.0273 0.3698540 214.5094 0.8607670 214.9915 1.604282 215.4736 2.155193 215.9557 2.484802 216.4378 2.597706 216.9200 2.460453 217.4021 2.052013 217.8842 1.465706 218.3663 0.9475670 218.8484 0.3698580 219.3305 7.9689004E-02 219.8127 9.7153001E-02 220.2948 0.3989560 220.7769 1.048233 221.2590 2.074375 221.7411 3.289478 222.2232 4.133579 222.7054 4.203537 223.1875 4.351910 223.6696 4.623329 224.1517 4.999424 224.6338 5.450813 225.1159 5.966423 225.5980 6.555195 226.0802 7.245361 226.5623 7.754948 227.0444 8.718777 227.5265 10.46241 228.0086 12.61002 228.4907 14.64032 228.9729 16.32526 229.4550 17.85725 229.9371 19.74334 230.4192 22.50316 230.9013 24.79646 231.3834 26.34377 231.8656 27.30946 232.3477 27.90669 232.8298 28.20363 233.3119 28.22220 233.7940 28.04317 234.2761 27.98741 234.7583 27.10330 235.2404 24.45091 235.7225 20.91832 236.2046 18.02096 236.6867 16.26146 237.1688 15.27518 237.6510 14.54560 238.1331 14.11553 238.6152 13.62412 239.0973 12.71313 239.5794 11.66782 240.0615 11.08804 240.5437 11.13036 241.0258 11.70701 241.5079 12.95685 241.9900 14.89711 242.4721 16.41011 242.9542 16.57900 243.4364 15.95611 243.9185 15.96318 244.4006 16.92392 244.8827 18.40689 245.3648 20.13439 245.8469 22.08366 246.3290 23.96556 246.8112 25.72639 247.2933 27.36754 247.7754 28.88707 248.2575 30.47391 248.7396 31.34473 249.2217 31.09332 249.7039 29.83139 250.1860 27.71119 250.6681 24.27724 251.1502 19.96933 251.6323 16.34923 252.1144 13.69090 252.5966 11.37399 253.0787 8.997101 253.5608 6.648380 254.0429 4.467216 254.5250 2.311802 255.0071 0.3705860 255.4893 0.4508970 255.9714 0.6646960 256.4535 1.622490 256.9356 1.264416 257.4177 0.2183300 257.8998 0.5415230 258.3820 0.4670980 258.8641 0.2386510 259.3462 0.9049760 259.8283 1.565746 260.3104 2.117363 260.7925 2.431728 261.2747 2.666435 261.7568 2.983421 262.2389 3.526138 262.7210 4.259960 263.2031 5.212006 263.6852 6.619781 264.1674 7.833076 264.6495 8.584030 265.1316 9.140945 265.6137 9.794422 266.0958 10.67398 266.5779 11.66566 267.0601 12.47274 267.5422 12.89169 268.0243 13.49580 268.5064 14.59657 268.9885 15.77016 269.4706 16.59769 269.9528 16.95162 270.4349 17.01852 270.9170 17.07497 271.3991 16.88547 271.8812 17.22332 272.3633 18.47257 272.8455 19.93094 273.3276 21.07700 273.8097 21.78353 274.2918 22.24832 274.7739 22.68648 275.2560 22.74824 275.7382 23.59846 276.2202 25.43677 276.7024 27.72998 277.1845 30.23796 277.6666 32.89133 278.1487 35.65228 278.6308 38.51113 279.1129 41.58636 279.5951 44.30646 280.0772 46.53118 280.5593 48.63668 281.0414 51.06552 281.5235 53.62514 282.0056 55.61269 282.4878 56.34159 282.9699 55.67040 283.4520 54.71564 283.9341 53.14280 284.4162 51.65261 284.8983 50.43187 285.3805 49.51803 285.8626 48.92372 286.3447 48.67212 286.8268 48.76292 287.3089 49.15630 287.7910 49.73720 288.2732 50.70588 288.7553 52.32349 289.2374 54.36418 289.7195 56.37930 290.2016 58.08260 290.6837 59.57133 291.1659 61.45526 291.6480 63.68790 292.1301 66.35068 292.6122 69.69063 293.0943 73.41483 293.5764 77.11090 294.0586 80.60432 294.5407 84.00075 295.0228 87.60340 295.5049 91.77061 295.9870 95.71288 296.4691 99.38116 296.9513 102.8209 297.4334 106.3391 297.9155 109.9798 298.3976 113.0773 298.8797 114.4740 299.3618 113.2837 299.8440 111.7870 300.3261 110.1173 300.8082 108.0820 301.2903 105.3787 301.7724 102.0116 302.2545 98.34747 302.7367 94.72001 303.2188 91.00152 303.7009 88.03876 304.1830 85.95969 304.6651 84.42966 305.1472 83.20547 305.6294 82.30318 306.1115 81.94518 306.5936 82.37085 307.0757 83.62971 307.5578 84.91655 308.0399 86.15548 308.5221 87.48974 309.0042 88.96961 309.4863 90.59502 309.9684 92.35235 310.4505 94.24132 310.9326 96.24309 311.4148 98.16576 311.8969 100.7021 312.3790 102.4039 312.8611 102.8002 313.3432 102.1502 313.8253 100.9377 314.3075 99.38733 314.7896 97.31081 315.2717 94.15744 315.7538 89.38105 316.2359 84.27543 316.7180 78.71137 317.2001 72.96258 317.6823 67.24740 318.1644 61.61768 318.6465 56.22795 319.1286 51.27060 319.6107 46.80202 320.0928 42.84649 320.5750 39.45667 321.0571 36.50529 321.5392 33.89854 322.0213 31.63029 322.5034 29.73563 322.9855 28.32688 323.4677 27.49651 323.9498 26.38784 324.4319 24.53047 324.9140 22.86721 325.3961 21.98689 325.8782 21.72240 326.3604 21.59528 326.8425 21.35961 327.3246 20.99932 327.8067 20.29574 328.2888 19.02393 328.7709 17.71953 329.2531 16.41907 329.7352 15.19649 330.2173 14.20901 330.6994 13.54533 331.1815 13.07380 331.6636 12.34862 332.1458 11.16637 332.6279 9.873158 333.1100 8.340740 333.5921 6.821354 334.0742 5.542957 334.5563 4.546822 335.0385 3.735294 335.5206 2.967068 336.0027 2.361233 336.4848 1.624207 336.9669 0.2359470 337.4490 1.047356 337.9312 1.724354 338.4133 1.722504 338.8954 1.172482 339.3775 0.1328620 339.8596 1.453182 340.3417 2.126049 340.8239 1.203270 341.3060 0.2687030 341.7881 0.3163070 342.2702 0.5698700 342.7523 0.4589230 343.2344 5.4691002E-02 343.7166 0.8540340 344.1987 1.364750 344.6808 1.119354 345.1629 1.110786 345.6450 1.608044 346.1271 2.313374 346.6093 2.888458 347.0914 3.207798 347.5735 3.399921 348.0556 3.720734 348.5377 4.393738 349.0198 4.776917 349.5020 4.593002 349.9841 4.367683 350.4662 4.394390 350.9483 4.747288 351.4304 5.418446 351.9125 6.480896 352.3947 8.064934 352.8768 9.178913 353.3589 9.359020 353.8410 9.435925 354.3231 9.616329 354.8052 9.907257 355.2874 10.31167 355.7695 10.84671 356.2516 11.41491 356.7337 11.57246 357.2158 10.86520 357.6979 10.40347 358.1800 10.50459 358.6621 10.88398 359.1443 11.26813 359.6264 11.55186 360.1085 11.72216 360.5906 11.73828 361.0727 11.55708 361.5548 11.43354 362.0370 11.29984 362.5191 11.21219 363.0012 11.31212 363.4833 11.57439 363.9654 11.75302 364.4475 11.51645 364.9297 10.81266 365.4118 10.17575 365.8939 9.526329 366.3760 9.104954 366.8581 9.214458 367.3402 9.603477 367.8224 9.777748 368.3045 9.444775 368.7866 8.702599 369.2687 7.762753 369.7508 6.435619 370.2329 5.351521 370.7151 4.799400 371.1972 4.534405 371.6793 4.317966 372.1614 4.083679 372.6435 3.924492 373.1256 4.081409 373.6078 4.603458 374.0899 4.747528 374.5720 4.088871 375.0541 3.217445 375.5362 2.494526 376.0183 1.942829 376.5005 1.580387 376.9826 1.507706 377.4647 1.652782 377.9468 1.719307 378.4289 1.668049 378.9110 1.579117 379.3932 1.449505 379.8753 1.327946 380.3574 1.314159 380.8395 1.664047 381.3216 1.970753 381.8037 1.512688 382.2859 0.2661290 382.7680 0.6275220 383.2501 0.5208700 383.7322 0.1536830 384.2143 0.6761360 384.6964 1.023525 385.1786 1.247154 385.6607 1.370529 386.1428 1.390648 386.6249 1.289463 387.1070 1.052937 387.5891 0.7250820 388.0713 0.2555430 388.5534 0.3362880 389.0355 0.6723590 389.5176 0.4592700 389.9997 8.1913002E-02 390.4818 8.7470002E-03 390.9640 0.1869010 391.4461 0.2533380 391.9282 0.2265010 392.4103 1.040730 392.8924 1.139805 393.3745 0.2956810 393.8567 1.475281 394.3388 1.446465 394.8209 0.6961710 395.3030 0.2215460 395.7851 0.4103850 396.2672 0.8477250 396.7494 0.7773740 397.2315 0.1983380 397.7136 0.7134060 398.1957 0.2022060 398.6778 0.4498900 399.1599 0.4422380 399.6420 0.2463530 400.1241 1.078613 400.6063 1.606125 401.0884 1.829674 401.5705 1.895874 402.0526 1.648182 402.5347 1.440132 403.0168 1.409256 403.4990 1.483761 403.9811 1.544937 404.4632 1.536381 404.9453 1.530190 405.4274 1.497978 405.9095 1.410721 406.3917 1.336651 406.8738 1.211403 407.3559 1.026165 407.8380 0.7517590 408.3201 0.3988760 408.8022 6.1189998E-03 409.2844 0.4831280 409.7665 1.110355 410.2486 1.083973 410.7307 0.5998540 411.2128 1.851936 411.6949 1.773838 412.1771 0.9181900 412.6592 0.1499250 413.1413 0.1375920 413.6234 1.4500000E-03 414.1055 0.5844800 414.5876 1.892372 415.0698 2.790752 415.5519 2.751667 416.0340 2.377785 416.5161 2.039310 416.9982 1.782223 417.4803 1.462986 417.9625 0.7675170 418.4446 0.1842800 418.9267 0.4865880 419.4088 0.2974740 419.8909 1.058262 420.3730 0.9383850 420.8552 0.2888370 421.3373 0.2062380 421.8194 0.3824350 422.3015 0.2415810 422.7836 0.4231950 423.2657 1.600124 423.7479 2.426270 424.2300 2.439816 424.7121 2.009079 425.1942 1.694160 425.6763 1.474937 426.1584 1.457653 426.6406 1.914711 427.1227 2.539680 427.6048 2.707626 428.0869 2.280773 428.5690 1.886951 429.0511 2.225258 429.5333 3.277866 430.0154 3.702187 430.4975 2.895630 430.9796 2.022686 431.4617 1.713387 431.9438 1.861309 432.4260 2.216721 432.9081 2.709606 433.3902 3.151306 433.8723 3.066895 434.3544 1.918587 434.8365 1.128277 435.3187 1.005278 435.8008 1.081377 436.2829 0.8465060 436.7650 0.3277570 437.2471 8.2112998E-02 437.7292 0.7061710 438.2114 2.237610 438.6935 3.228079 439.1756 3.190506 439.6577 3.145870 440.1398 3.425106 440.6219 3.765179 441.1040 3.841600 441.5862 3.526747 442.0683 3.021563 442.5504 2.766294 443.0325 2.874495 443.5146 2.881611 443.9967 2.548607 444.4789 2.273577 444.9610 2.411968 445.4431 2.839920 445.9252 3.056982 446.4073 2.518671 446.8894 1.485138 447.3716 1.037699 447.8537 1.430149 448.3358 1.792858 448.8179 1.477869 449.3000 1.036530 449.7821 1.181343 450.2643 2.136381 450.7464 3.142271 451.2285 3.396263 451.7106 3.018538 452.1927 2.936029 452.6748 3.496511 453.1570 4.136921 453.6391 4.153978 454.1212 3.671112 454.6033 3.334488 455.0854 3.474176 455.5675 3.721384 456.0497 3.682314 456.5318 3.394093 457.0139 3.403877 457.4960 4.118587 457.9781 5.171774 458.4602 5.608562 458.9424 5.150927 459.4245 4.779753 459.9066 4.699160 460.3887 4.769047 460.8708 4.864655 461.3529 4.964443 461.8351 5.080549 462.3172 5.221424 462.7993 5.397940 463.2814 5.488857 463.7635 5.372955 464.2456 5.318970 464.7278 5.367558 465.2099 5.526915 465.6920 5.883917 466.1741 6.452745 466.6562 6.971365 467.1383 6.937057 467.6205 6.092564 468.1026 5.501431 468.5847 5.462276 469.0668 5.536695 469.5489 5.550541 470.0310 5.535843 470.5132 5.612320 470.9953 5.919617 471.4774 6.363701 471.9595 6.678970 472.4416 6.873749 472.9237 6.870796 473.4059 6.353119 473.8880 5.767529 474.3701 5.573792 474.8522 5.836494 475.3343 6.178030 475.8164 6.373030 476.2986 6.422520 476.7807 6.413921 477.2628 6.401960 477.7449 6.472004 478.2270 6.740492 478.7091 7.126171 479.1913 7.348211 479.6734 7.398283 480.1555 7.332104 480.6376 7.128445 481.1197 6.841419 481.6018 6.588846 482.0839 6.420666 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