#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:52:57 +0300 (Thu, 07 Jun 2018) $ #$Revision: 986 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000443.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_1000443 loop_ _publ_author_name 'Peacor D R' 'Rouse R C' 'Ahn J-H' _publ_section_title ; Crystal structure of tiptopite, a framework beryllophosphate isotypic with basic cancrinite Note: U(1,2) for OH5 has been altered to match symmetry constraints. ; _journal_name_full 'American Mineralogist' _journal_page_first 816 _journal_page_last 820 _journal_volume 72 _journal_year 1987 _chemical_compound_source R050352 _chemical_formula_sum 'Be3 Ca0.36 H7.26 K Li1.44 Na0.84 O15.01 P3' _chemical_name_mineral Tiptopite _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 11.655 _cell_length_b 11.655 _cell_length_c 4.692 _cell_volume 551.967 _cod_original_formula_sum 'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26' _cod_database_code 9001089 _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 R050352.rod _rod_data_source.block 3500000 _rod_database.code 1000443 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 9001089 COD http://www.crystallography.net/cod/9001089.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 109.2276 0.0000000E+00 109.7097 6.123962 110.1918 2.403442 110.6740 0.8107300 111.1561 7.772949 111.6382 23.59052 112.1203 44.87750 112.6024 71.62854 113.0845 105.3405 113.5667 149.1405 114.0488 197.4597 114.5309 247.1667 115.0130 297.0834 115.4951 347.7679 115.9772 400.6921 116.4594 456.1274 116.9415 508.8943 117.4236 555.6273 117.9057 599.2651 118.3878 642.7263 118.8699 692.1305 119.3521 738.2854 119.8342 776.1588 120.3163 805.0468 120.7984 829.1361 121.2805 851.0109 121.7626 869.7617 122.2448 883.8589 122.7269 891.2593 123.2090 894.2661 123.6911 894.7866 124.1732 892.8132 124.6553 889.2075 125.1375 883.7295 125.6196 877.2899 126.1017 872.2604 126.5838 869.7467 127.0659 869.5216 127.5480 871.2482 128.0302 874.9061 128.5123 880.0643 128.9944 886.3196 129.4765 893.6315 129.9586 901.8373 130.4407 911.7657 130.9229 922.7871 131.4050 932.5476 131.8871 940.8497 132.3692 947.1980 132.8513 950.1772 133.3334 946.6646 133.8156 931.5220 134.2977 908.2947 134.7798 883.8679 135.2619 856.9835 135.7440 826.7827 136.2261 794.3164 136.7083 761.4276 137.1904 727.9257 137.6725 694.4315 138.1546 661.0444 138.6367 627.5638 139.1188 594.6676 139.6010 562.8030 140.0831 533.5747 140.5652 504.5854 141.0473 473.2075 141.5294 442.5591 142.0115 417.6763 142.4937 399.1095 142.9758 382.7051 143.4579 366.4376 143.9400 349.8765 144.4221 334.2704 144.9042 319.0099 145.3864 304.3588 145.8685 292.1008 146.3506 284.3925 146.8327 276.2628 147.3148 265.7498 147.7969 252.6053 148.2791 238.5273 148.7612 222.9391 149.2433 207.0446 149.7254 193.8608 150.2075 185.9235 150.6896 178.7244 151.1718 170.6742 151.6539 160.5381 152.1360 151.3759 152.6181 143.1400 153.1002 135.8876 153.5823 129.8278 154.0645 125.7269 154.5466 122.1877 155.0287 118.5782 155.5108 115.2109 155.9929 111.2287 156.4750 106.2753 156.9572 100.5181 157.4393 94.74951 157.9214 88.41663 158.4035 82.49060 158.8856 77.55945 159.3677 74.64270 159.8499 71.82654 160.3320 68.27502 160.8141 64.21136 161.2962 60.99207 161.7783 60.01801 162.2604 59.69354 162.7426 58.70172 163.2247 55.66595 163.7068 52.75537 164.1889 51.25702 164.6710 51.05933 165.1531 50.46002 165.6353 48.46875 166.1174 45.68951 166.5995 42.77643 167.0816 40.65961 167.5637 37.73389 168.0458 32.18439 168.5280 24.10706 169.0101 16.12213 169.4922 10.34552 169.9743 5.666077 170.4564 0.5698850 170.9385 6.287476 171.4207 13.41193 171.9028 19.75500 172.3849 25.27228 172.8670 29.61389 173.3491 32.40491 173.8312 33.87158 174.3134 34.43854 174.7955 33.47986 175.2776 32.08551 175.7597 31.74860 176.2418 32.65607 176.7239 33.57660 177.2061 33.18561 177.6882 31.85388 178.1703 30.61353 178.6524 30.08771 179.1345 29.92200 179.6166 29.63635 180.0988 29.24091 180.5809 28.49817 181.0630 26.84985 181.5451 24.50403 182.0272 22.38434 182.5093 21.45880 182.9915 21.06970 183.4736 19.62689 183.9557 16.94110 184.4378 13.48303 184.9199 9.412354 185.4020 4.929077 185.8842 0.7894290 186.3663 2.651245 186.8484 5.406250 187.3305 7.077515 187.8126 7.345093 188.2947 7.377686 188.7769 9.294434 189.2590 13.01538 189.7411 16.73828 190.2232 19.29749 190.7053 20.89868 191.1874 22.85901 191.6696 25.24268 192.1517 28.17139 192.6338 32.32007 193.1159 37.75342 193.5980 42.72717 194.0801 45.57495 194.5623 46.50916 195.0444 49.02563 195.5265 53.73279 196.0086 59.68591 196.4907 65.15442 196.9728 70.16345 197.4550 74.42847 197.9371 76.94250 198.4192 77.62769 198.9013 80.85327 199.3834 87.68420 199.8655 96.50769 200.3477 103.4075 200.8298 108.0044 201.3119 112.3217 201.7940 117.4285 202.2761 123.3101 202.7582 130.3199 203.2404 138.7673 203.7225 148.1810 204.2046 157.2366 204.6867 165.8500 205.1688 174.4973 205.6509 183.3156 206.1331 192.3389 206.6152 201.6516 207.0973 211.1312 207.5794 220.9775 208.0615 231.9098 208.5436 244.1721 209.0258 256.9321 209.5079 269.6713 209.9900 282.3651 210.4721 294.8643 210.9542 307.1650 211.4363 319.2400 211.9185 330.8920 212.4006 341.8490 212.8827 353.0481 213.3648 364.8962 213.8469 377.7924 214.3290 390.3989 214.8112 402.9055 215.2933 414.9283 215.7754 425.5616 216.2575 434.6859 216.7396 442.6588 217.2217 449.3260 217.7038 453.9557 218.1860 459.6176 218.6681 467.2882 219.1502 475.9872 219.6323 481.8739 220.1144 484.0480 220.5965 484.8838 221.0787 485.7241 221.5608 486.9510 222.0429 487.1676 222.5250 486.0872 223.0071 483.9811 223.4892 481.9391 223.9714 480.4814 224.4535 478.3029 224.9356 474.4810 225.4177 468.0864 225.8998 462.4690 226.3819 458.5095 226.8641 455.3345 227.3462 449.8889 227.8283 441.0610 228.3104 431.3037 228.7925 421.8557 229.2746 412.8938 229.7568 403.5919 230.2389 394.1842 230.7210 384.3948 231.2031 373.6216 231.6852 362.2900 232.1673 349.5990 232.6495 334.9139 233.1316 316.4122 233.6137 300.0986 234.0958 286.9260 234.5779 275.9221 235.0600 264.6323 235.5422 252.8037 236.0243 241.0610 236.5064 229.5471 236.9885 217.9786 237.4706 207.2782 237.9527 197.9706 238.4349 189.5187 238.9170 180.5908 239.3991 170.6936 239.8812 161.1416 240.3633 152.4420 240.8454 144.8433 241.3276 137.3258 241.8097 129.2430 242.2918 121.6924 242.7739 117.2308 243.2560 117.0702 243.7381 118.1763 244.2203 119.4657 244.7024 120.8643 245.1845 122.2451 245.6666 123.0093 246.1487 123.9683 246.6308 126.7421 247.1130 131.4677 247.5951 137.7777 248.0772 145.6503 248.5593 155.4567 249.0414 165.4685 249.5235 174.9231 250.0057 185.0365 250.4878 198.2097 250.9699 215.7219 251.4520 234.0679 251.9341 251.8256 252.4162 268.6721 252.8984 286.9802 253.3805 306.9258 253.8626 328.3772 254.3447 350.4213 254.8268 372.8662 255.3089 396.9388 255.7911 422.7434 256.2732 450.4110 256.7553 479.7916 257.2374 511.6587 257.7195 544.6145 258.2017 576.9182 258.6838 608.4209 259.1659 640.2952 259.6480 673.0343 260.1301 706.3370 260.6122 740.9609 261.0944 777.5846 261.5765 814.8584 262.0586 851.3616 262.5407 886.3883 263.0228 922.3569 263.5049 959.4514 263.9871 997.9773 264.4692 1037.177 264.9513 1077.632 265.4334 1118.391 265.9155 1159.523 266.3976 1200.473 266.8798 1241.135 267.3619 1280.869 267.8440 1320.151 268.3261 1360.363 268.8082 1402.242 269.2903 1443.323 269.7725 1481.344 270.2546 1515.586 270.7367 1548.064 271.2188 1579.242 271.7009 1608.473 272.1830 1633.879 272.6652 1655.408 273.1473 1672.685 273.6294 1686.510 274.1115 1697.587 274.5936 1700.120 275.0757 1693.357 275.5579 1677.889 276.0400 1655.823 276.5221 1627.428 277.0042 1591.261 277.4863 1546.035 277.9684 1491.539 278.4506 1430.152 278.9327 1360.610 279.4148 1286.097 279.8969 1212.389 280.3790 1139.306 280.8611 1068.478 281.3433 1000.701 281.8254 935.7141 282.3075 873.3091 282.7896 812.7040 283.2717 755.4714 283.7538 704.2771 284.2360 659.1935 284.7181 618.2744 285.2002 580.3156 285.6823 545.5459 286.1644 516.1978 286.6465 492.7673 287.1287 473.9215 287.6108 458.3340 288.0929 445.9941 288.5750 436.9948 289.0571 431.5474 289.5392 429.4500 290.0214 430.4113 290.5035 434.5636 290.9856 440.5366 291.4677 447.1572 291.9498 454.4655 292.4319 462.5498 292.9141 472.0651 293.3962 482.1107 293.8783 490.5275 294.3604 497.2771 294.8425 503.3058 295.3246 510.6183 295.8068 518.1647 296.2889 522.0367 296.7710 520.3191 297.2531 515.7485 297.7352 513.0088 298.2173 511.8585 298.6995 510.0325 299.1816 506.3832 299.6637 500.8290 300.1458 493.4529 300.6279 484.4053 301.1100 473.0087 301.5922 457.5884 302.0743 438.8182 302.5564 419.5768 303.0385 401.4532 303.5206 383.8109 304.0027 365.3857 304.4849 346.2008 304.9670 326.2003 305.4491 305.4777 305.9312 284.1168 306.4133 262.3108 306.8954 239.5625 307.3776 216.7297 307.8597 194.9865 308.3418 174.2502 308.8239 154.6742 309.3060 136.5497 309.7881 119.7655 310.2703 104.3983 310.7524 90.75073 311.2345 77.99475 311.7166 65.48694 312.1987 53.17639 312.6808 42.01672 313.1630 32.53003 313.6451 24.40088 314.1272 17.22241 314.6093 10.94128 315.0914 5.406616 315.5735 0.5740970 316.0557 3.526611 316.5378 6.742676 317.0199 8.846313 317.5020 10.06055 317.9841 10.65210 318.4662 10.89526 318.9484 9.946655 319.4305 7.014587 319.9126 2.730347 320.3947 1.385315 320.8768 4.360596 321.3589 7.367981 321.8411 10.89911 322.3232 14.97052 322.8053 20.08447 323.2874 26.46381 323.7695 33.87653 324.2516 41.97992 324.7338 51.03027 325.2159 60.28186 325.6980 69.41650 326.1801 78.35144 326.6622 87.79272 327.1443 97.62634 327.6265 108.2612 328.1086 120.1059 328.5907 133.1865 329.0728 147.2845 329.5549 162.8945 330.0370 180.1384 330.5192 196.3844 331.0013 211.1072 331.4834 225.4127 331.9655 240.2206 332.4476 256.0270 332.9297 271.5753 333.4119 286.5879 333.8940 301.1876 334.3761 315.7881 334.8582 330.2484 335.3403 344.4545 335.8224 358.2551 336.3046 371.5734 336.7867 384.7352 337.2688 397.7634 337.7509 410.6809 338.2330 423.8717 338.7151 437.3636 339.1973 450.7736 339.6794 463.8146 340.1615 476.3204 340.6436 490.2332 341.1257 505.5984 341.6078 522.0437 342.0899 539.5953 342.5721 558.1337 343.0542 575.9551 343.5363 591.9273 344.0184 606.6744 344.5005 623.9318 344.9826 643.9783 345.4648 663.6186 345.9469 680.4398 346.4290 694.5069 346.9111 704.6796 347.3932 710.3325 347.8753 712.6708 348.3575 715.0245 348.8396 717.0002 349.3217 714.1363 349.8038 702.0178 350.2859 682.8464 350.7680 661.6324 351.2502 638.7333 351.7323 614.6862 352.2144 590.6925 352.6965 566.0692 353.1786 539.4831 353.6607 508.8188 354.1429 476.4855 354.6250 445.2318 355.1071 415.1979 355.5892 386.2065 356.0713 358.2327 356.5534 331.2092 357.0356 305.0320 357.5177 279.9370 357.9998 255.3241 358.4819 230.7872 358.9640 206.5043 359.4461 184.1621 359.9283 165.0528 360.4104 148.0223 360.8925 132.1953 361.3746 117.7234 361.8567 103.7920 362.3388 89.71967 362.8210 75.98859 363.3031 63.34497 363.7852 51.51508 364.2673 41.24274 364.7494 33.34723 365.2315 28.75079 365.7137 23.38397 366.1958 15.42957 366.6779 6.721802 367.1600 0.6670530 367.6421 5.967834 368.1242 10.48987 368.6064 14.61060 369.0885 18.37012 369.5706 20.89868 370.0527 21.22229 370.5348 21.08313 371.0169 21.68140 371.4991 23.89233 371.9812 25.29559 372.4633 25.46112 372.9454 24.71307 373.4275 24.13922 373.9096 23.66888 374.3918 23.55219 374.8739 23.90582 375.3560 24.79486 375.8381 25.99512 376.3202 27.84509 376.8023 29.52136 377.2845 29.68213 377.7666 28.16675 378.2487 25.92780 378.7308 22.95660 379.2129 19.46747 379.6950 17.34155 380.1772 16.77856 380.6593 16.49133 381.1414 15.50592 381.6235 13.81610 382.1056 11.17255 382.5877 7.266479 383.0699 2.749390 383.5520 1.313843 384.0341 4.954773 384.5162 8.089844 384.9983 10.01654 385.4804 11.51917 385.9626 14.57086 386.4447 19.59833 386.9268 24.91669 387.4089 28.70618 387.8910 31.48328 388.3731 34.32355 388.8553 37.71295 389.3374 41.38708 389.8195 45.03638 390.3016 48.62274 390.7837 52.42847 391.2658 56.28906 391.7480 60.55829 392.2301 65.69867 392.7122 72.73315 393.1943 79.43420 393.6764 84.05023 394.1585 87.40387 394.6407 91.71661 395.1228 98.79456 395.6049 106.2400 396.0870 112.7769 396.5691 117.7272 397.0512 123.4039 397.5334 130.1053 398.0155 137.8480 398.4976 146.5466 398.9797 157.9967 399.4618 168.5225 399.9439 176.8281 400.4261 182.9155 400.9082 190.4780 401.3903 200.5594 401.8724 211.0917 402.3545 220.6971 402.8366 228.3815 403.3188 237.0581 403.8009 246.9778 404.2830 257.9369 404.7651 269.3951 405.2472 281.0446 405.7293 293.7595 406.2115 308.3128 406.6936 324.6545 407.1757 339.9829 407.6578 353.9069 408.1399 368.0133 408.6220 384.5045 409.1042 403.3433 409.5863 422.7791 410.0684 442.7866 410.5505 462.7249 411.0326 481.7302 411.5147 499.9286 411.9969 518.4760 412.4790 538.4274 412.9611 559.5961 413.4432 581.5521 413.9253 604.8591 414.4074 627.4636 414.8896 647.1525 415.3717 664.5250 415.8538 680.8297 416.3359 697.1364 416.8180 712.2004 417.3001 725.0284 417.7823 735.7051 418.2644 743.2565 418.7465 747.4619 419.2286 748.3564 419.7107 745.9570 420.1928 740.2962 420.6750 731.2470 421.1571 718.3770 421.6392 701.9924 422.1213 683.1870 422.6034 661.0549 423.0855 637.6775 423.5677 613.6663 424.0498 589.2905 424.5319 563.7325 425.0140 535.4781 425.4961 506.3348 425.9782 477.9226 426.4604 449.3160 426.9425 422.9645 427.4246 399.8711 427.9067 379.6408 428.3888 359.6976 428.8709 339.4595 429.3531 320.3618 429.8352 303.2495 430.3173 288.6995 430.7994 274.6282 431.2815 260.7861 431.7636 247.6713 432.2458 236.8177 432.7279 228.3602 433.2100 219.0576 433.6921 206.8695 434.1742 192.9906 434.6563 182.5642 435.1385 175.6683 435.6206 169.8125 436.1027 163.2015 436.5848 155.9838 437.0669 148.3400 437.5490 139.9867 438.0312 131.6045 438.5133 123.5835 438.9954 116.1699 439.4775 109.9436 439.9596 105.9887 440.4417 103.0341 440.9239 99.28601 441.4060 94.61975 441.8881 92.06586 442.3702 94.69580 442.8523 99.54083 443.3344 103.8171 443.8166 106.2986 444.2987 108.7334 444.7808 110.9705 445.2629 113.4176 445.7450 117.4079 446.2271 123.1318 446.7093 130.3688 447.1914 139.1729 447.6735 149.8672 448.1556 161.0521 448.6377 172.1191 449.1198 183.9604 449.6020 197.6924 450.0841 213.9526 450.5662 230.0282 451.0483 244.8005 451.5304 259.1733 452.0125 276.8954 452.4947 298.6963 452.9768 322.0579 453.4589 344.9954 453.9410 367.6160 454.4231 395.4763 454.9052 429.9601 455.3874 466.7317 455.8695 500.7736 456.3516 532.5820 456.8337 564.3726 457.3158 596.2444 457.7979 629.5136 458.2801 668.6815 458.7622 712.6320 459.2443 754.9449 459.7264 791.0143 460.2085 822.5661 460.6906 851.7504 461.1728 879.3511 461.6549 902.3306 462.1370 919.5449 462.6191 930.1636 463.1012 932.4398 463.5833 922.9235 464.0655 907.6119 464.5476 889.6482 465.0297 868.7639 465.5118 841.2059 465.9939 803.5044 466.4760 761.0927 466.9582 716.7760 467.4403 667.9057 467.9224 621.4156 468.4045 577.3513 468.8866 535.9359 469.3687 496.6465 469.8509 459.1915 470.3330 425.6218 470.8151 396.4984 471.2972 371.7485 471.7793 350.9268 472.2614 334.3995 472.7436 320.3035 473.2257 307.1627 473.7078 294.9092 474.1899 285.3173 474.6720 278.5596 475.1541 274.1494 475.6363 271.7898 476.1184 271.3217 476.6005 271.7380 477.0826 272.2531 477.5647 273.6315 478.0468 277.0425 478.5290 282.4733 479.0111 289.8328 479.4932 301.0901 479.9753 313.3688 480.4574 322.6895 480.9395 327.1877 481.4217 332.6479 481.9038 342.2809 482.3859 355.0881 482.8680 369.5737 483.3501 386.7936 483.8322 403.9608 484.3144 419.6937 484.7965 434.0790 485.2786 449.8799 485.7607 467.6881 486.2428 486.3634 486.7249 505.4796 487.2071 524.9728 487.6892 544.8130 488.1713 564.6053 488.6534 584.9686 489.1355 607.5842 489.6176 633.8546 490.0998 658.6907 490.5819 681.2247 491.0640 701.6945 491.5461 720.7061 492.0282 738.3512 492.5103 755.6559 492.9925 773.4807 493.4746 791.5839 493.9567 808.0549 494.4388 823.1653 494.9209 836.0000 495.4030 845.1898 495.8852 851.1647 496.3673 855.4777 496.8494 858.7971 497.3315 860.5259 497.8136 860.6242 498.2957 858.8618 498.7779 854.1731 499.2600 845.1771 499.7421 833.3934 500.2242 819.6054 500.7063 803.4850 501.1884 786.9974 501.6706 771.6287 502.1527 755.8766 502.6348 738.5060 503.1169 717.9079 503.5990 697.5903 504.0811 678.7479 504.5633 660.5544 505.0454 639.5451 505.5275 614.5325 506.0096 590.1586 506.4917 568.5533 506.9738 549.5186 507.4560 528.5734 507.9381 505.0406 508.4202 482.0691 508.9023 463.6877 509.3844 449.5260 509.8665 433.5776 510.3487 413.9747 510.8308 393.4935 511.3129 377.0542 511.7950 363.9636 512.2772 351.1404 512.7593 336.7150 513.2414 321.9325 513.7235 307.8102 514.2056 294.3292 514.6877 281.6147 515.1699 270.2343 515.6520 259.4727 516.1341 248.7138 516.6162 238.0001 517.0983 226.8095 517.5804 214.3374 518.0626 201.3483 518.5447 189.0602 519.0268 177.2876 519.5089 166.5359 519.9910 157.3122 520.4731 149.4781 520.9553 141.3096 521.4374 132.5538 521.9195 124.0682 522.4016 116.4252 522.8837 109.9182 523.3658 102.9324 523.8480 95.20911 524.3301 87.53796 524.8122 81.09979 525.2943 75.88678 525.7764 71.11127 526.2585 66.68512 526.7407 62.49731 527.2228 57.92743 527.7049 53.10315 528.1870 48.99408 528.6691 46.71527 529.1512 45.11316 529.6334 42.84460 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