#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:17 +0300 (Thu, 26 Apr 2018) $ #$Revision: 497 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000051.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_1000051 loop_ _publ_author_name 'Tait, K. T.' 'Yang, H.' 'Downs, R. T.' 'Li, C.' 'Pinch, W. W.' _publ_section_title ; The crystal structure of esperite, with a revised chemical formula, PbCa2(ZnSiO4)3, isostructural with beryllonite ; _journal_name_full 'American Mineralogist' _journal_page_first 699 _journal_page_last 705 _journal_paper_doi 10.2138/am.2010.3415 _journal_volume 95 _journal_year 2010 _chemical_compound_source 'Franklin, New Jersey, USA' _chemical_formula_sum 'Ca2 O12 Pb Si3 Zn3' _chemical_name_mineral Esperite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.050 _cell_angle_gamma 90 _cell_length_a 8.7889 _cell_length_b 8.2685 _cell_length_c 15.2535 _cell_volume 1108.487 _exptl_crystal_density_diffrn 4.553 _cod_original_formula_sum 'Pb Ca2 Zn3 Si3 O12' _cod_database_code 9016115 _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 R060295.rod _rod_data_source.block 3500000 _rod_database.code 1000051 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 9016115 COD http://www.crystallography.net/cod/9016115.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 111.6215 0.0000000E+00 112.1036 9.9120997E-02 112.5858 0.2935790 113.0679 6.411682 113.5500 20.69067 114.0321 39.62946 114.5142 63.50146 114.9964 92.20026 115.4785 120.2778 115.9606 142.6713 116.4427 160.0627 116.9248 168.8663 117.4069 163.3501 117.8891 148.4637 118.3712 134.2673 118.8533 123.0644 119.3354 111.9890 119.8175 97.76520 120.2996 81.27673 120.7818 66.70911 121.2639 57.02673 121.7460 51.52234 122.2281 48.54944 122.7102 49.35712 123.1923 52.81775 123.6745 58.91669 124.1566 67.02478 124.6387 76.25067 125.1208 86.01288 125.6029 98.28174 126.0850 107.0346 126.5672 113.1837 127.0493 116.1715 127.5314 115.9512 128.0135 113.7024 128.4956 111.6255 128.9777 107.9331 129.4599 94.40344 129.9420 80.62549 130.4241 66.94379 130.9062 54.92975 131.3883 46.52063 131.8704 43.68890 132.3526 45.30597 132.8347 45.52844 133.3168 44.86078 133.7989 43.20764 134.2810 39.82611 134.7632 35.23267 135.2453 31.45831 135.7274 29.63782 136.2095 29.57843 136.6916 29.95923 137.1737 30.72614 137.6559 31.88324 138.1380 33.48975 138.6201 35.60516 139.1022 37.48694 139.5843 38.63306 140.0664 39.19153 140.5486 39.38995 141.0307 40.05438 141.5128 40.39044 141.9949 37.85052 142.4770 31.20874 142.9591 23.40527 143.4413 14.98663 143.9234 6.538940 144.4055 1.036377 144.8876 7.155762 145.3697 11.81573 145.8518 14.92542 146.3340 15.97659 146.8161 15.75528 147.2982 13.81061 147.7803 10.60223 148.2624 7.186920 148.7445 4.622681 149.2267 3.211243 149.7088 1.488861 150.1909 0.7478330 150.6730 3.043121 151.1551 4.834381 151.6372 6.234283 152.1194 8.075562 152.6015 11.38876 153.0836 16.80048 153.5657 22.26044 154.0478 28.06674 154.5299 33.75909 155.0121 39.03952 155.4942 43.88455 155.9763 47.91800 156.4584 50.31198 156.9405 51.25955 157.4226 50.88513 157.9048 47.89240 158.3869 43.55420 158.8690 40.77875 159.3511 40.83133 159.8332 41.91367 160.3153 41.57990 160.7975 39.79153 161.2796 38.13019 161.7617 38.04913 162.2438 39.33966 162.7259 39.42755 163.2081 36.72128 163.6902 33.42453 164.1723 30.94766 164.6544 29.41064 165.1365 28.65112 165.6186 28.48932 166.1008 28.92621 166.5829 29.94571 167.0650 31.73834 167.5471 33.97055 168.0292 36.59940 168.5113 39.58978 168.9935 42.70145 169.4756 47.04434 169.9577 50.83081 170.4398 54.65652 170.9219 57.90042 171.4040 61.46863 171.8862 66.34073 172.3683 72.83365 172.8504 80.20950 173.3325 86.77942 173.8146 92.08792 174.2967 96.93460 174.7789 101.5013 175.2610 105.5783 175.7431 108.5993 176.2252 110.2570 176.7073 111.2456 177.1894 113.9259 177.6716 120.1976 178.1537 125.6378 178.6358 129.5267 179.1179 132.0158 179.6000 133.2569 180.0821 133.0829 180.5643 132.0050 181.0464 131.6956 181.5285 132.9903 182.0106 133.7092 182.4927 133.1871 182.9748 131.3603 183.4570 127.7872 183.9391 121.6997 184.4212 113.9156 184.9033 106.5446 185.3854 99.65649 185.8675 93.09265 186.3497 86.55963 186.8318 80.03088 187.3139 74.18228 187.7960 69.07056 188.2781 64.94836 188.7602 62.45996 189.2424 62.15958 189.7245 62.57758 190.2066 61.79764 190.6887 59.53839 191.1708 57.02878 191.6530 54.11026 192.1351 51.38760 192.6172 49.52240 193.0993 48.83936 193.5814 48.84088 194.0635 48.45798 194.5457 47.14575 195.0278 46.61261 195.5099 47.72040 195.9920 49.42233 196.4741 50.65021 196.9562 50.90408 197.4384 50.57828 197.9205 50.92532 198.4026 53.44421 198.8847 54.47885 199.3668 52.74902 199.8489 49.65811 200.3311 46.89178 200.8132 45.32629 201.2953 44.37039 201.7774 41.79785 202.2595 35.30017 202.7416 29.27658 203.2238 24.36621 203.7059 20.34174 204.1880 16.82965 204.6701 13.66779 205.1522 10.97049 205.6343 8.891632 206.1165 7.836334 206.5986 6.848541 207.0807 5.127533 207.5628 3.315399 208.0449 2.760986 208.5270 4.274719 209.0092 7.212250 209.4913 9.044281 209.9734 9.182617 210.4555 9.232849 210.9376 9.598907 211.4197 10.28110 211.9019 11.37698 212.3840 13.01926 212.8661 14.99088 213.3482 16.79160 213.8303 18.76666 214.3124 20.06885 214.7946 19.62140 215.2767 17.78925 215.7588 16.65210 216.2409 17.46625 216.7230 19.31927 217.2052 20.44980 217.6873 20.70581 218.1694 20.51346 218.6515 19.98914 219.1336 19.15192 219.6157 18.54904 220.0979 18.36597 220.5800 18.57358 221.0621 19.18179 221.5442 20.27020 222.0263 21.44415 222.5084 22.34766 222.9906 22.97610 223.4727 23.46051 223.9548 23.89453 224.4369 24.14917 224.9190 24.06540 225.4011 23.60187 225.8833 22.99561 226.3654 22.51160 226.8475 22.17453 227.3296 21.84674 227.8117 21.57684 228.2938 21.25226 228.7760 20.69992 229.2581 19.90524 229.7402 19.17554 230.2223 18.93414 230.7044 19.32562 231.1865 19.75513 231.6687 20.32248 232.1508 20.79794 232.6329 20.87827 233.1150 20.57431 233.5971 20.32660 234.0792 20.83545 234.5614 22.55695 235.0435 23.91916 235.5256 24.87854 236.0077 25.54330 236.4898 25.83133 236.9719 25.79883 237.4541 25.72836 237.9362 26.03107 238.4183 26.93964 238.9004 27.65817 239.3825 28.29688 239.8646 28.70328 240.3468 28.73126 240.8289 28.38483 241.3110 27.79202 241.7931 27.02725 242.2752 25.76062 242.7573 25.41162 243.2395 26.03134 243.7216 27.36179 244.2037 29.74054 244.6858 32.95648 245.1679 35.95953 245.6501 37.46445 246.1322 36.86359 246.6143 37.12735 247.0964 39.33832 247.5785 41.50146 248.0606 41.88141 248.5428 40.51746 249.0249 39.14496 249.5070 39.59958 249.9891 42.29147 250.4712 43.95154 250.9533 44.16284 251.4355 43.56039 251.9176 42.38602 252.3997 40.77768 252.8818 39.13562 253.3639 37.78461 253.8460 36.74298 254.3282 35.79651 254.8103 35.19131 255.2924 34.30682 255.7745 32.61560 256.2566 30.22940 256.7387 27.84647 257.2209 25.97290 257.7030 24.57367 258.1851 23.03833 258.6672 20.82846 259.1493 18.97577 259.6314 18.53964 260.1136 19.34164 260.5957 19.84348 261.0778 18.99252 261.5599 17.19626 262.0420 15.87564 262.5241 15.17233 263.0063 14.79077 263.4884 14.61523 263.9705 14.62769 264.4526 14.67963 264.9347 14.82553 265.4168 14.86227 265.8990 14.43237 266.3811 13.31494 266.8632 12.22791 267.3453 11.78320 267.8274 11.88702 268.3095 11.72659 268.7917 10.40894 269.2738 9.308807 269.7559 10.35187 270.2380 13.94592 270.7201 17.63501 271.2022 19.81943 271.6844 20.63107 272.1665 20.89166 272.6486 20.45322 273.1307 19.86847 273.6128 19.58426 274.0949 19.60999 274.5771 20.05136 275.0592 21.02853 275.5413 22.49759 276.0234 24.27597 276.5055 26.66644 276.9876 28.91434 277.4698 30.65475 277.9519 31.86096 278.4340 32.42139 278.9161 31.98163 279.3982 30.76538 279.8803 29.80441 280.3625 29.41003 280.8446 28.85895 281.3267 27.67432 281.8088 26.02896 282.2909 24.29529 282.7730 22.51120 283.2552 20.80106 283.7373 19.68375 284.2194 19.56610 284.7015 19.27383 285.1836 17.95880 285.6658 16.18530 286.1479 14.79666 286.6300 14.23618 287.1121 14.23590 287.5942 14.20624 288.0764 14.08829 288.5585 14.09778 289.0406 14.45407 289.5227 14.91235 290.0048 15.13351 290.4869 14.92612 290.9691 14.70197 291.4512 15.31094 291.9333 17.13397 292.4154 18.57883 292.8975 19.11255 293.3796 19.19211 293.8618 18.93179 294.3439 18.36606 294.8260 17.99225 295.3081 18.77121 295.7902 21.15887 296.2723 22.52252 296.7545 21.93558 297.2366 20.50516 297.7187 18.45798 298.2008 15.96243 298.6829 13.56860 299.1650 12.08096 299.6472 11.65802 300.1293 10.56552 300.6114 8.057465 301.0935 5.405243 301.5756 3.035156 302.0577 0.9969480 302.5399 0.7764590 303.0220 2.301880 303.5041 3.581360 303.9862 4.726440 304.4683 5.831024 304.9504 6.651764 305.4326 6.942078 305.9147 6.913361 306.3968 7.012817 306.8789 7.655243 307.3610 8.546692 307.8431 8.292419 308.3253 5.877380 308.8074 3.889771 309.2895 3.059082 309.7716 2.981110 310.2537 3.365570 310.7358 4.178101 311.2180 4.946167 311.7001 4.484894 312.1822 2.091522 312.6643 5.3099999E-03 313.1464 1.572052 313.6285 2.587158 314.1107 2.602997 314.5928 1.568024 315.0749 0.6020200 315.5570 1.535034 316.0391 5.024963 316.5212 8.007874 317.0034 9.603210 317.4855 11.06451 317.9676 13.07828 318.4497 15.68286 318.9318 18.46677 319.4139 20.89185 319.8961 22.85019 320.3782 25.49924 320.8603 29.78436 321.3424 33.89230 321.8245 37.10388 322.3066 39.57074 322.7888 41.79538 323.2709 44.05688 323.7530 46.36887 324.2351 48.72894 324.7172 50.91302 325.1993 53.53299 325.6815 56.85858 326.1636 60.70178 326.6457 64.82166 327.1278 69.06641 327.6099 73.42999 328.0920 78.24774 328.5742 84.43332 329.0563 89.01248 329.5384 89.74457 330.0205 89.71313 330.5026 91.76401 330.9847 96.61023 331.4669 102.1826 331.9490 105.8705 332.4311 107.3116 332.9132 108.7786 333.3953 111.2592 333.8774 113.3517 334.3596 114.0428 334.8417 113.3927 335.3238 112.3871 335.8059 112.2050 336.2880 112.8770 336.7701 112.2861 337.2523 109.6237 337.7344 106.4483 338.2165 103.6255 338.6986 100.8905 339.1807 97.52774 339.6628 92.98380 340.1450 87.50500 340.6271 81.83850 341.1092 75.49963 341.5913 69.98035 342.0735 65.87073 342.5556 62.76959 343.0377 60.41354 343.5198 58.91049 344.0019 57.48502 344.4840 54.49146 344.9662 49.25977 345.4483 45.31656 345.9304 44.96127 346.4125 45.62003 346.8946 45.44675 347.3767 44.14920 347.8589 42.99939 348.3410 43.33377 348.8231 45.11710 349.3052 46.88425 349.7873 48.18503 350.2694 49.75436 350.7516 52.14246 351.2337 55.22748 351.7158 58.42850 352.1979 61.63513 352.6800 64.72067 353.1621 67.07324 353.6443 68.23740 354.1264 69.69598 354.6085 72.62805 355.0906 76.36121 355.5727 79.84326 356.0548 82.59531 356.5370 85.11774 357.0191 88.20325 357.5012 91.91290 357.9833 95.36234 358.4654 98.32361 358.9475 100.6986 359.4297 102.0980 359.9118 102.2105 360.3939 102.6550 360.8760 104.7076 361.3581 108.1552 361.8402 112.1240 362.3224 116.9347 362.8045 121.3569 363.2866 124.1180 363.7687 125.3713 364.2508 125.9849 364.7329 125.7672 365.2151 125.2328 365.6972 125.5814 366.1793 127.2311 366.6614 128.7169 367.1435 128.7201 367.6256 127.5636 368.1078 126.3740 368.5899 125.5356 369.0720 124.4661 369.5541 123.0624 370.0362 121.3385 370.5183 118.5674 371.0005 114.2382 371.4826 108.6051 371.9647 102.4646 372.4468 95.96118 372.9289 88.73984 373.4110 80.20239 373.8932 70.98029 374.3753 62.37656 374.8574 54.73633 375.3395 47.73279 375.8216 40.99463 376.3037 34.47968 376.7859 28.73578 377.2680 23.97726 377.7501 19.89853 378.2322 16.28290 378.7143 13.09909 379.1964 10.35446 379.6786 8.079376 380.1607 6.263794 380.6428 4.602417 381.1249 2.955597 381.6070 1.599731 382.0891 0.8217160 382.5713 0.3782040 383.0534 0.2343140 383.5355 1.255463 384.0176 2.410980 384.4997 3.111664 384.9818 3.001587 385.4640 2.986328 385.9461 2.985321 386.4282 3.145172 386.9103 4.018127 387.3924 5.457825 387.8745 6.235352 388.3567 4.820831 388.8388 0.7052920 389.3209 1.888153 389.8030 1.999451 390.2851 1.853333 390.7672 2.115417 391.2494 2.781677 391.7315 3.717865 392.2136 4.862762 392.6957 6.139526 393.1778 7.212158 393.6599 7.591461 394.1421 8.487457 394.6242 10.28778 395.1063 12.45566 395.5884 14.63620 396.0706 16.69128 396.5527 18.44684 397.0348 19.59799 397.5169 19.93726 397.9990 20.47098 398.4811 20.99219 398.9633 21.90573 399.4454 23.57974 399.9275 25.80658 400.4096 28.13715 400.8917 30.38620 401.3738 32.42743 401.8560 33.55716 402.3381 32.98676 402.8202 33.02451 403.3023 34.91168 403.7844 37.42877 404.2665 39.31052 404.7487 40.16577 405.2308 40.61710 405.7129 41.29291 406.1950 42.18961 406.6771 43.49561 407.1592 45.66010 407.6414 47.81766 408.1235 49.38669 408.6056 50.39496 409.0877 51.11011 409.5698 51.82797 410.0519 52.33667 410.5341 51.98602 411.0162 50.55682 411.4983 49.08353 411.9804 48.36652 412.4625 47.97266 412.9446 47.18549 413.4268 45.78131 413.9089 44.14624 414.3910 42.43723 414.8731 40.71561 415.3552 39.27200 415.8373 38.18799 416.3195 37.44559 416.8016 37.26761 417.2837 37.73932 417.7658 37.59546 418.2479 36.09784 418.7300 34.02628 419.2122 31.89429 419.6943 29.83014 420.1764 28.74930 420.6585 29.57220 421.1406 32.15421 421.6227 34.35333 422.1049 35.77887 422.5870 37.30844 423.0691 39.21249 423.5512 41.46762 424.0333 44.09946 424.5154 47.11929 424.9976 50.33316 425.4797 53.33899 425.9618 55.84390 426.4439 58.75284 426.9260 61.57687 427.4081 65.17096 427.8903 70.48358 428.3724 77.30209 428.8545 84.38605 429.3366 90.65771 429.8187 96.23816 430.3008 102.9080 430.7830 112.0272 431.2651 120.8489 431.7472 128.6023 432.2293 135.9582 432.7114 143.7535 433.1935 152.2767 433.6757 160.9499 434.1578 168.6454 434.6399 174.9462 435.1220 181.6573 435.6041 188.9876 436.0862 196.6431 436.5684 204.7365 437.0505 213.0677 437.5326 221.1367 438.0147 228.3164 438.4968 235.0097 438.9789 242.8125 439.4611 252.2542 439.9432 261.4389 440.4253 269.5413 440.9074 277.0433 441.3895 284.3389 441.8716 291.5241 442.3538 298.5855 442.8359 305.5467 443.3180 312.4280 443.8001 319.1667 444.2822 326.1826 444.7643 332.2580 445.2465 336.6096 445.7286 339.3288 446.2107 339.6101 446.6928 336.2736 447.1749 331.0971 447.6570 326.5993 448.1392 322.5008 448.6213 315.6870 449.1034 304.3445 449.5855 289.3506 450.0677 272.8846 450.5498 254.3389 451.0319 235.9623 451.5140 218.7575 451.9961 201.8578 452.4782 183.8584 452.9604 164.5908 453.4425 145.8583 453.9246 129.4902 454.4067 115.6308 454.8888 102.8972 455.3709 91.46371 455.8531 80.81360 456.3352 70.73068 456.8173 61.33533 457.2994 52.74457 457.7815 45.04916 458.2636 38.21262 458.7458 32.14688 459.2279 26.99692 459.7100 22.35855 460.1921 18.38901 460.6742 14.70303 461.1563 10.83646 461.6385 6.974670 462.1206 3.880371 462.6027 2.261230 463.0848 1.862762 463.5669 1.366791 464.0490 0.6574100 464.5312 9.2834003E-02 465.0133 0.3006590 465.4954 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