#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:54:05 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1002 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000459.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_1000459 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 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 R060299.rod _rod_data_source.block 3500000 _rod_database.code 1000459 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 135.8447 0.0000000E+00 136.3268 0.6741940 136.8089 3.675415 137.2910 14.23315 137.7731 29.14819 138.2552 48.46899 138.7374 72.06213 139.2195 95.60657 139.7016 120.0062 140.1837 143.4292 140.6658 161.2297 141.1479 171.8290 141.6301 180.7769 142.1122 191.5138 142.5943 207.1310 143.0764 215.9226 143.5585 216.9037 144.0406 211.1079 144.5228 202.0162 145.0049 188.8464 145.4870 173.4802 145.9691 156.9315 146.4512 137.0906 146.9333 118.8939 147.4155 102.7925 147.8976 88.55688 148.3797 75.13757 148.8618 60.88977 149.3439 48.48816 149.8260 39.62354 150.3082 37.46631 150.7903 35.19080 151.2724 31.43286 151.7545 26.08630 152.2366 23.02075 152.7188 21.77478 153.2009 23.03857 153.6830 27.36609 154.1651 36.33337 154.6472 46.94775 155.1293 59.09143 155.6115 71.27441 156.0936 85.48804 156.5757 103.6644 157.0578 123.8474 157.5399 143.8633 158.0220 163.3353 158.5042 182.7085 158.9863 202.6536 159.4684 224.0016 159.9505 242.6355 160.4326 259.2788 160.9147 272.0570 161.3969 278.1317 161.8790 276.2496 162.3611 267.7438 162.8432 251.9996 163.3253 226.9886 163.8074 201.3862 164.2896 177.7990 164.7717 156.3658 165.2538 137.4008 165.7359 121.6500 166.2180 107.9998 166.7001 95.47070 167.1823 83.65930 167.6644 73.63257 168.1465 66.67468 168.6286 62.15479 169.1107 58.33679 169.5928 55.79590 170.0750 52.86108 170.5571 47.57227 171.0392 38.67383 171.5213 28.78784 172.0034 19.61292 172.4855 11.15479 172.9677 3.596680 173.4498 3.763062 173.9319 10.01904 174.4140 13.76038 174.8961 13.85767 175.3782 12.16760 175.8604 10.43262 176.3425 8.629395 176.8246 6.683350 177.3067 4.639038 177.7888 2.369141 178.2709 0.4136960 178.7531 4.451172 179.2352 8.581299 179.7173 10.72302 180.1994 10.96350 180.6815 11.10217 181.1636 12.34705 181.6458 14.70337 182.1279 18.23755 182.6100 24.40283 183.0921 31.17004 183.5742 34.14087 184.0563 33.12244 184.5385 30.72742 185.0206 28.67969 185.5027 27.14709 185.9848 27.06848 186.4669 29.50256 186.9490 33.52393 187.4312 36.57483 187.9133 38.52710 188.3954 39.82751 188.8775 39.80896 189.3596 38.80444 189.8417 40.27112 190.3239 46.90247 190.8060 57.49353 191.2881 65.02234 191.7702 68.74561 192.2523 72.02722 192.7344 79.87854 193.2166 92.44141 193.6987 103.9253 194.1808 114.2474 194.6629 123.1587 195.1450 128.3914 195.6271 129.5917 196.1093 127.9019 196.5914 124.9130 197.0735 120.6548 197.5556 114.7035 198.0377 106.7224 198.5198 96.68848 199.0020 85.52490 199.4841 72.35901 199.9662 59.27502 200.4483 49.55127 200.9304 43.42993 201.4125 39.31079 201.8947 36.62549 202.3768 35.39294 202.8589 35.72302 203.3410 38.23950 203.8231 41.75073 204.3052 43.48132 204.7874 42.74548 205.2695 41.88000 205.7516 42.05322 206.2337 43.41296 206.7158 46.20374 207.1979 50.49304 207.6801 55.80151 208.1622 61.47327 208.6443 67.38879 209.1264 74.33020 209.6085 83.01086 210.0906 93.99048 210.5728 104.3844 211.0549 114.4976 211.5370 123.5801 212.0191 130.1372 212.5012 134.1545 212.9833 135.9551 213.4655 135.5248 213.9476 132.5952 214.4297 128.1722 214.9118 120.9292 215.3939 112.9487 215.8760 109.5570 216.3581 112.2325 216.8403 116.4774 217.3224 120.1274 217.8045 122.7924 218.2866 125.9583 218.7687 129.1001 219.2508 132.9103 219.7330 139.3684 220.2151 149.2739 220.6972 160.1946 221.1793 171.1459 221.6614 182.9613 222.1435 192.6638 222.6257 200.0084 223.1078 205.2841 223.5899 209.5836 224.0720 213.3303 224.5541 215.4617 225.0362 215.3928 225.5184 212.3699 226.0005 208.8335 226.4826 203.4448 226.9647 197.9701 227.4468 197.6075 227.9289 204.8607 228.4111 213.4823 228.8932 220.8153 229.3753 226.7856 229.8574 231.8430 230.3395 236.7058 230.8216 240.4786 231.3038 240.7363 231.7859 237.4539 232.2680 230.4288 232.7501 219.1240 233.2322 201.0649 233.7143 184.3997 234.1965 168.9021 234.6786 154.7531 235.1607 142.2687 235.6428 131.4055 236.1249 122.1814 236.6070 114.7142 237.0892 109.6947 237.5713 104.7539 238.0534 99.31982 238.5355 94.08801 239.0176 91.30396 239.4997 93.67712 239.9819 94.53296 240.4640 90.73206 240.9461 79.97961 241.4282 69.97754 241.9103 60.90076 242.3924 52.53638 242.8746 44.31836 243.3567 35.94067 243.8388 28.21021 244.3209 21.29285 244.8030 14.84583 245.2851 10.44189 245.7673 8.744019 246.2494 8.846436 246.7315 8.905029 247.2136 9.217407 247.6957 9.032959 248.1778 7.964233 248.6600 5.659668 249.1421 3.591064 249.6242 1.958130 250.1063 0.4383540 250.5884 1.754272 251.0705 5.466431 251.5527 8.444824 252.0348 9.802979 252.5169 9.228882 252.9990 8.187866 253.4811 6.475586 253.9632 4.433472 254.4454 2.589233 254.9275 0.6341550 255.4096 0.5246580 255.8917 0.2792970 256.3738 1.942871 256.8560 2.870483 257.3381 1.967407 257.8202 0.1364750 258.3023 1.306274 258.7844 2.341675 259.2665 2.867676 259.7487 2.975464 260.2308 2.762085 260.7129 1.283936 261.1950 2.747925 261.6771 6.831665 262.1592 6.884399 262.6414 0.7642820 263.1235 4.031372 263.6056 4.494141 264.0877 7.4463002E-02 264.5698 0.8299560 265.0519 3.109131 265.5341 8.659302 266.0162 12.26501 266.4983 13.89478 266.9804 13.52393 267.4625 10.08752 267.9446 3.710205 268.4268 1.491699 268.9089 5.053467 269.3910 9.971069 269.8731 11.37842 270.3552 8.205566 270.8373 5.752686 271.3195 5.175293 271.8016 6.346924 272.2837 8.078003 272.7658 10.51025 273.2479 13.21826 273.7300 15.76245 274.2122 18.02234 274.6943 20.89331 275.1764 24.79968 275.6585 29.46130 276.1406 33.40210 276.6227 36.59790 277.1049 39.21033 277.5870 41.26660 278.0691 42.73901 278.5512 44.01562 279.0333 44.94043 279.5154 45.82739 279.9976 47.93225 280.4797 51.47925 280.9618 55.11011 281.4439 58.47620 281.9260 61.56311 282.4081 62.28503 282.8903 59.86987 283.3724 55.47473 283.8545 51.30054 284.3366 47.22803 284.8187 44.59961 285.3008 45.23389 285.7830 48.76917 286.2651 50.63818 286.7472 50.11194 287.2293 48.40552 287.7114 47.54810 288.1935 47.52917 288.6757 47.97913 289.1578 48.89917 289.6399 50.17163 290.1220 51.08118 290.6041 51.49683 291.0862 51.83850 291.5684 52.66650 292.0505 53.96606 292.5326 55.53174 293.0147 57.46655 293.4968 59.60095 293.9789 61.62195 294.4611 63.56543 294.9432 65.06958 295.4253 65.05554 295.9074 64.00671 296.3895 63.96362 296.8716 66.78992 297.3538 70.99365 297.8359 73.26392 298.3180 73.55054 298.8001 73.63196 299.2822 74.80664 299.7643 77.07886 300.2465 80.51538 300.7286 86.48828 301.2107 92.73267 301.6928 95.24341 302.1749 94.27539 302.6570 94.09399 303.1392 99.61890 303.6213 108.0090 304.1034 114.2975 304.5855 117.0283 305.0676 117.2435 305.5497 116.1470 306.0319 113.6108 306.5140 108.9048 306.9961 100.8252 307.4782 90.61353 307.9603 79.22827 308.4424 65.85693 308.9246 53.20410 309.4067 43.61267 309.8888 36.62280 310.3709 30.70215 310.8530 25.25659 311.3351 20.47327 311.8173 16.50989 312.2994 13.34839 312.7815 10.97205 313.2636 9.964722 313.7457 9.614990 314.2278 8.645020 314.7100 5.814209 315.1921 2.968628 315.6742 1.382202 316.1563 1.366577 316.6384 1.313599 317.1205 0.2266850 317.6027 1.211182 318.0848 2.112549 318.5669 1.468262 319.0490 1.051147 319.5311 1.748413 320.0132 3.495972 320.4954 4.260986 320.9775 4.052490 321.4596 2.904419 321.9417 0.8532710 322.4238 3.868164 322.9059 8.038208 323.3881 10.75940 323.8702 12.11633 324.3523 13.06787 324.8344 12.75098 325.3165 12.61072 325.7986 13.44043 326.2808 16.47815 326.7629 19.25916 327.2450 21.60168 327.7271 23.44983 328.2092 24.78162 328.6913 24.24890 329.1735 24.59338 329.6556 27.05200 330.1377 32.89233 330.6198 37.86560 331.1019 42.05872 331.5840 45.49280 332.0662 48.02368 332.5483 47.83142 333.0304 49.35901 333.5125 54.45752 333.9946 64.13293 334.4767 72.07800 334.9589 77.21606 335.4410 81.55518 335.9231 87.82495 336.4052 96.90967 336.8873 105.4132 337.3694 112.0045 337.8515 116.8710 338.3336 123.8090 338.8158 133.2539 339.2979 143.9736 339.7800 155.1814 340.2621 166.8389 340.7442 178.8262 341.2263 190.8654 341.7085 203.2023 342.1906 215.9432 342.6727 229.1737 343.1548 242.9912 343.6369 257.3752 344.1190 272.2585 344.6012 288.9343 345.0833 307.6431 345.5654 327.7238 346.0475 347.3640 346.5296 366.6262 347.0117 388.4481 347.4939 415.8680 347.9760 446.9138 348.4581 475.2832 348.9402 500.1292 349.4223 525.0532 349.9044 555.9991 350.3866 591.2556 350.8687 625.2839 351.3508 656.9990 351.8329 685.9438 352.3150 711.9844 352.7971 735.1840 353.2793 754.2981 353.7614 769.7339 354.2435 780.5825 354.7256 785.7750 355.2077 786.5063 355.6898 779.6135 356.1720 761.0093 356.6541 731.7118 357.1362 696.6860 357.6183 656.3054 358.1004 612.5112 358.5826 566.2397 359.0647 515.9423 359.5468 467.6465 360.0289 424.2887 360.5110 385.2244 360.9931 349.0779 361.4753 316.2344 361.9574 285.8915 362.4395 257.8032 362.9216 231.9822 363.4037 208.1990 363.8858 186.7560 364.3680 167.1921 364.8501 148.9501 365.3322 131.6289 365.8143 116.2006 366.2964 103.2439 366.7785 92.69421 367.2607 83.12744 367.7428 74.27588 368.2249 66.39526 368.7070 59.63831 369.1891 54.35388 369.6712 49.80750 370.1534 46.54089 370.6355 43.97217 371.1176 40.21472 371.5997 34.09033 372.0818 28.19067 372.5639 23.43018 373.0461 19.91968 373.5282 16.95862 374.0103 14.82727 374.4924 12.95496 374.9745 10.40405 375.4566 6.878540 375.9388 3.448975 376.4209 0.4748540 376.9030 2.055786 377.3851 4.082520 377.8672 5.674927 378.3493 6.686279 378.8315 6.743774 379.3136 5.738281 379.7957 4.604614 380.2778 3.164795 380.7599 1.944702 381.2420 2.444336 381.7242 4.679932 382.2063 6.715942 382.6884 7.162109 383.1705 6.391113 383.6526 5.632080 384.1347 5.070679 384.6169 4.435669 385.0990 3.046143 385.5811 1.243652 386.0632 0.1608890 386.5453 1.526367 387.0274 3.377808 387.5096 2.765625 387.9917 0.3217770 388.4738 3.804443 388.9559 6.415771 389.4380 8.319580 389.9201 9.702148 390.4023 10.23413 390.8844 10.74219 391.3665 11.52332 391.8486 12.68555 392.3307 14.56787 392.8128 17.51550 393.2950 21.09644 393.7771 25.08850 394.2592 29.52795 394.7413 34.06042 395.2234 38.79932 395.7055 43.44641 396.1877 47.55591 396.6698 50.18848 397.1519 53.05347 397.6340 56.77661 398.1161 61.47815 398.5982 66.21375 399.0804 73.37476 399.5625 79.10193 400.0446 80.57056 400.5267 75.89319 401.0088 69.68933 401.4909 61.34460 401.9731 51.73218 402.4552 44.54810 402.9373 40.63843 403.4194 37.80090 403.9015 34.84070 404.3836 31.26685 404.8658 29.63037 405.3479 30.42603 405.8300 32.45312 406.3121 34.03955 406.7942 35.11707 407.2763 35.96313 407.7585 36.33655 408.2406 36.47815 408.7227 37.86426 409.2048 40.52441 409.6869 43.88611 410.1690 46.69409 410.6512 49.48145 411.1333 55.26221 411.6154 65.24731 412.0975 77.32458 412.5796 89.09424 413.0617 100.4713 413.5439 111.2087 414.0260 119.9895 414.5081 128.6506 414.9902 140.3552 415.4723 155.7083 415.9544 170.7834 416.4366 181.7073 416.9187 190.3503 417.4008 199.4666 417.8829 214.3445 418.3650 226.4408 418.8471 230.9673 419.3293 228.3192 419.8114 221.2776 420.2935 207.3955 420.7756 191.8026 421.2577 178.0752 421.7398 166.1981 422.2220 156.8956 422.7041 150.2035 423.1862 146.1407 423.6683 144.6533 424.1504 146.1034 424.6325 149.7849 425.1147 155.4917 425.5968 163.3037 426.0789 172.8655 426.5610 183.1846 427.0431 196.1478 427.5252 213.4097 428.0074 236.2729 428.4895 260.4584 428.9716 285.5935 429.4537 311.3677 429.9358 337.0667 430.4179 363.2930 430.9001 387.0214 431.3822 407.9879 431.8643 426.2905 432.3464 435.9424 432.8285 437.4828 433.3106 428.6295 433.7928 403.7380 434.2749 364.1433 434.7570 320.4442 435.2391 272.8823 435.7212 225.7345 436.2033 187.0708 436.6855 156.9867 437.1676 132.5604 437.6497 112.3000 438.1318 96.28442 438.6139 85.11108 439.0960 79.43054 439.5782 76.06042 440.0603 71.85278 440.5424 68.29126 441.0245 68.07788 441.5066 74.93250 441.9887 83.32397 442.4709 89.64722 442.9530 93.91943 443.4351 99.67554 443.9172 108.4039 444.3993 118.6423 444.8814 129.2208 445.3636 140.1744 445.8457 151.7689 446.3278 163.4507 446.8099 175.6194 447.2920 189.6382 447.7741 205.6370 448.2563 223.4640 448.7384 243.4111 449.2205 266.0715 449.7026 286.1565 450.1847 302.0835 450.6668 317.5137 451.1490 335.6716 451.6311 356.9591 452.1132 379.7877 452.5953 404.2885 453.0774 430.0884 453.5595 457.5203 454.0417 486.7324 454.5238 517.1666 455.0059 549.6873 455.4880 583.4818 455.9701 615.4167 456.4522 644.8629 456.9344 674.8801 457.4165 707.1936 457.8986 742.7213 458.3807 783.1719 458.8628 830.7941 459.3449 882.1465 459.8271 932.9589 460.3092 984.1993 460.7913 1040.822 461.2734 1109.407 461.7555 1182.147 462.2376 1253.708 462.7198 1322.739 463.2019 1390.304 463.6840 1461.448 464.1661 1529.220 464.6482 1585.206 465.1303 1631.744 465.6125 1661.465 466.0946 1671.052 466.5767 1661.306 467.0588 1638.531 467.5409 1601.865 468.0230 1553.458 468.5052 1494.017 468.9873 1423.102 469.4694 1341.752 469.9515 1246.507 470.4336 1144.320 470.9157 1042.346 471.3979 939.7722 471.8800 841.9652 472.3621 748.6584 472.8442 661.6896 473.3263 586.5629 473.8084 523.7805 474.2906 468.7920 474.7727 418.8539 475.2548 373.9927 475.7369 334.6437 476.2190 300.8988 476.7011 271.9761 477.1833 247.2631 477.6654 226.2694 478.1475 207.6641 478.6296 191.4646 479.1117 176.9962 479.5938 163.8320 480.0760 151.8538 480.5581 140.7008 481.0402 129.6356 481.5223 119.4888 482.0044 111.1309 482.4865 105.4681 482.9687 99.83130 483.4508 93.05249 483.9329 85.81982 484.4150 79.20312 484.8971 75.19055 485.3792 69.83691 485.8614 60.67334 486.3435 48.16577 486.8256 39.73718 487.3077 38.13171 487.7898 37.47815 488.2719 34.41357 488.7541 27.72510 489.2362 22.86340 489.7183 20.35559 490.2004 19.01001 490.6825 17.07410 491.1646 14.49146 491.6468 11.65088 492.1289 8.175781 492.6110 4.755859 493.0931 3.573486 493.5752 4.598877 494.0573 5.936279 494.5395 6.545654 495.0216 6.426025 495.5037 5.406372 495.9858 3.370850 496.4679 1.125977 496.9500 0.5664060 497.4322 1.946289 497.9143 3.377441 498.3964 4.837646 498.8785 6.524536 499.3606 8.875854 499.8427 11.67480 500.3249 13.77441 500.8070 14.88696 501.2891 15.13928 501.7712 14.40698 502.2533 12.20850 502.7354 10.37781 503.2176 9.173340 503.6997 8.355591 504.1818 7.759888 504.6639 7.817261 505.1460 7.429077 505.6281 6.844116 506.1103 5.680176 506.5924 1.711914 507.0745 6.187256 507.5566 12.82800 508.0387 14.92676 508.5208 12.73328 509.0030 11.10583 509.4851 9.957520 509.9672 9.914429 510.4493 12.28162 510.9314 16.43909 511.4135 20.10803 511.8957 22.18726 512.3778 24.48901 512.8599 29.42761 513.3420 36.40515 513.8242 43.59839 514.3063 49.71094 514.7884 56.06909 515.2705 63.75989 515.7526 72.83105 516.2347 82.32678 516.7169 91.89868 517.1990 101.6860 517.6811 111.7883 518.1632 122.3011 518.6453 132.9581 519.1274 142.8870 519.6096 153.1140 520.0917 165.6525 520.5738 182.6327 521.0559 198.3524 521.5380 211.8374 522.0201 223.0148 522.5023 230.3418 522.9844 233.3776 523.4665 233.8706 523.9486 232.5389 524.4307 229.4778 524.9128 226.5059 525.3950 223.8666 525.8771 221.1033 526.3592 216.1573 526.8413 210.2528 527.3234 207.7959 527.8055 211.7332 528.2877 218.6208 528.7698 225.6210 529.2519 232.4214 529.7340 238.0111 530.2161 242.6808 530.6982 245.3184 531.1804 244.9156 531.6625 241.1173 532.1446 235.8336 532.6267 228.1232 533.1088 220.0472 533.5909 213.6299 534.0731 207.0928 534.5552 204.8445 535.0373 208.6835 535.5194 216.7208 536.0015 224.2377 536.4836 229.9307 536.9658 237.5524 537.4479 247.9235 537.9300 261.0178 538.4121 278.5414 538.8942 300.7412 539.3763 325.9253 539.8585 352.8394 540.3406 381.5156 540.8227 411.8789 541.3048 443.9443 541.7869 478.6627 542.2690 518.7061 542.7512 562.5145 543.2333 606.1677 543.7154 646.6971 544.1975 687.5323 544.6796 732.8346 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