#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:57:27 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1020 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000476.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_1000476 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 '3 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 R100219.rod _rod_data_source.block 3500000 _rod_database.code 1000476 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 136.8363 0.0000000E+00 137.3184 0.6125790 137.8005 2.5460001E-03 138.2826 0.6111570 138.7648 1.169967 139.2469 1.274865 139.7290 1.021420 140.2111 1.379230 140.6932 2.162540 141.1753 2.796355 141.6575 2.725650 142.1396 1.642844 142.6217 0.6766340 143.1038 1.6098000E-02 143.5859 0.4496490 144.0681 0.3051090 144.5502 0.8672310 145.0323 2.218508 145.5144 2.704018 145.9965 1.510195 146.4786 0.6929340 146.9608 0.7642730 147.4429 1.862804 147.9250 3.310177 148.4071 5.676640 148.8892 8.184484 149.3713 9.613832 149.8535 8.673180 150.3356 7.946823 150.8177 8.209555 151.2998 10.10535 151.7819 11.59796 152.2640 12.69780 152.7462 13.40015 153.2283 13.67163 153.7104 12.63994 154.1925 11.89174 154.6746 12.02701 155.1567 13.54224 155.6389 15.14600 156.1210 16.44544 156.6031 17.71416 157.0852 19.63475 157.5673 22.00629 158.0495 25.28295 158.5316 29.84765 159.0137 36.98753 159.4958 43.62625 159.9779 49.06219 160.4600 53.42084 160.9422 57.11242 161.4243 60.71373 161.9064 63.44209 162.3885 64.75911 162.8706 64.30324 163.3527 62.70733 163.8349 59.37850 164.3170 54.77152 164.7991 51.05985 165.2812 48.73495 165.7633 47.99442 166.2454 49.04070 166.7276 52.72793 167.2097 57.50234 167.6918 62.88409 168.1739 68.74879 168.6560 74.49905 169.1381 81.31002 169.6203 87.68134 170.1024 90.26432 170.5845 89.18023 171.0666 84.63837 171.5487 74.47369 172.0309 59.33060 172.5130 45.06527 172.9951 35.70461 173.4772 29.82496 173.9593 25.23080 174.4414 21.44007 174.9236 18.30076 175.4057 15.76362 175.8878 13.79497 176.3699 12.26755 176.8520 11.15152 177.3341 10.37205 177.8163 9.771854 178.2984 9.460171 178.7805 9.228058 179.2626 8.752102 179.7447 8.025173 180.2268 7.170067 180.7090 6.075993 181.1911 4.902378 181.6732 4.169363 182.1553 4.527185 182.6374 5.433130 183.1195 5.628195 183.6017 4.997341 184.0838 4.184793 184.5659 3.749826 185.0480 3.708759 185.5301 4.157303 186.0123 5.619734 186.4944 7.654758 186.9765 8.593582 187.4586 8.161634 187.9407 7.493275 188.4228 8.249691 188.9050 10.31611 189.3871 12.61346 189.8692 14.89813 190.3513 17.03455 190.8334 18.23923 191.3155 18.31354 191.7977 17.86000 192.2798 17.75345 192.7619 17.99205 193.2440 18.38254 193.7261 19.12890 194.2082 20.13869 194.6904 20.32643 195.1725 19.62376 195.6546 18.08618 196.1367 15.58940 196.6188 12.04082 197.1009 8.680786 197.5831 6.019299 198.0652 3.971794 198.5473 2.659243 199.0294 2.371353 199.5115 2.630287 199.9937 2.519154 200.4758 2.024883 200.9579 1.268112 201.4400 6.2435001E-02 201.9221 1.658222 202.4042 2.531660 202.8864 2.280449 203.3685 1.365715 203.8506 0.9126660 204.3327 1.053776 204.8148 1.140831 205.2969 0.7797780 205.7791 9.6767001E-02 206.2612 0.9273570 206.7433 1.682121 207.2254 2.371441 207.7075 2.995880 208.1896 3.519108 208.6718 4.089108 209.1539 4.795837 209.6360 5.642982 210.1181 6.539661 210.6002 7.399662 211.0823 8.348896 211.5645 9.925117 212.0466 12.56063 212.5287 14.81975 213.0108 15.77924 213.4929 15.04781 213.9750 14.61949 214.4572 14.73446 214.9393 15.16707 215.4214 15.17426 215.9035 14.47159 216.3856 13.92258 216.8678 13.91331 217.3499 14.34756 217.8320 15.70351 218.3141 18.39509 218.7962 21.89554 219.2783 24.45086 219.7605 25.58703 220.2426 26.59641 220.7247 28.16518 221.2068 30.49200 221.6889 32.73952 222.1710 34.60394 222.6532 36.42391 223.1353 39.37517 223.6174 44.35439 224.0995 49.02539 224.5816 52.12263 225.0637 53.03900 225.5459 53.87862 226.0280 54.08252 226.5101 54.38924 226.9922 57.26076 227.4743 64.09346 227.9564 71.31844 228.4386 77.29736 228.9207 81.40774 229.4028 85.61646 229.8849 90.58260 230.3670 95.52933 230.8492 98.34679 231.3313 98.42801 231.8134 97.27003 232.2955 95.42921 232.7776 92.68374 233.2597 89.89771 233.7419 87.43579 234.2240 84.83601 234.7061 80.84026 235.1882 74.69935 235.6703 68.33463 236.1524 62.43946 236.6346 56.98928 237.1167 52.10042 237.5988 47.62069 238.0809 43.73034 238.5630 40.92678 239.0451 39.98088 239.5273 38.99219 240.0094 37.23335 240.4915 34.61924 240.9736 31.33587 241.4557 26.81121 241.9378 21.84769 242.4200 18.19646 242.9021 16.48878 243.3842 15.05233 243.8663 13.25116 244.3484 10.90128 244.8306 8.697517 245.3127 6.504215 245.7948 4.544407 246.2769 3.267357 246.7590 2.858753 247.2411 2.842716 247.7233 3.190655 248.2054 4.159271 248.6875 4.510170 249.1696 4.027065 249.6517 3.071968 250.1338 2.221725 250.6160 1.540230 251.0981 0.8414840 251.5802 1.5530000E-02 252.0623 1.036507 252.5444 1.709217 253.0265 1.849941 253.5087 1.732841 253.9908 1.809525 254.4729 2.391930 254.9550 2.498127 255.4371 1.600990 255.9192 0.4773790 256.4014 1.679222 256.8835 1.589108 257.3656 1.072655 257.8477 1.180702 258.3298 2.109703 258.8120 3.157021 259.2941 4.131332 259.7762 4.960102 260.2583 5.660992 260.7404 6.314354 261.2225 7.155361 261.7047 8.378777 262.1868 10.04019 262.6689 11.66383 263.1510 13.32895 263.6331 15.06880 264.1152 15.97930 264.5974 15.67046 265.0795 15.12309 265.5616 15.25809 266.0437 16.18975 266.5258 17.45691 267.0079 19.08582 267.4901 21.02871 267.9722 22.70540 268.4543 24.08318 268.9364 25.30167 269.4185 26.45372 269.9006 27.51823 270.3828 28.59862 270.8649 29.68729 271.3470 30.81211 271.8291 32.05235 272.3112 33.31423 272.7933 34.97891 273.2755 37.46320 273.7576 40.91917 274.2397 44.11679 274.7218 46.82447 275.2039 49.20473 275.6860 51.70815 276.1682 54.34677 276.6503 57.15354 277.1324 60.34626 277.6145 63.96933 278.0966 67.03945 278.5787 69.48282 279.0609 71.33414 279.5430 72.63150 280.0251 73.33282 280.5072 73.71759 280.9893 74.17057 281.4715 74.68523 281.9536 73.80975 282.4357 71.13069 282.9178 67.72688 283.3999 65.57664 283.8820 64.75392 284.3642 63.80686 284.8463 61.99594 285.3284 59.37749 285.8105 56.68718 286.2926 53.85595 286.7747 51.13420 287.2569 48.73649 287.7390 46.67301 288.2211 45.24559 288.7032 44.87457 289.1853 45.28948 289.6674 45.16754 290.1496 44.42259 290.6317 43.70749 291.1138 43.93588 291.5959 44.96344 292.0780 45.73562 292.5602 45.62377 293.0423 45.13382 293.5244 45.84205 294.0065 47.80287 294.4886 49.63578 294.9707 49.88336 295.4529 48.91859 295.9350 48.08508 296.4171 47.77224 296.8992 47.73862 297.3813 47.47232 297.8634 47.01159 298.3456 46.79107 298.8277 47.32856 299.3098 48.34204 299.7919 49.14271 300.2740 49.39365 300.7561 49.71841 301.2383 51.20906 301.7204 53.61969 302.2025 55.72891 302.6846 56.33243 303.1667 56.28617 303.6488 57.11317 304.1310 59.37610 304.6131 61.45897 305.0952 62.00036 305.5773 61.09637 306.0594 59.01536 306.5415 56.04323 307.0237 51.89144 307.5058 45.65085 307.9879 36.94294 308.4700 28.44958 308.9521 21.89183 309.4343 16.95187 309.9164 12.85625 310.3985 9.637653 310.8806 6.924011 311.3627 4.364334 311.8448 1.906403 312.3270 8.6212002E-02 312.8091 1.081223 313.2912 1.487427 313.7733 1.815033 314.2554 2.525341 314.7375 3.141754 315.2197 3.474445 315.7018 3.520191 316.1839 3.245773 316.6660 2.023422 317.1481 0.7892000 317.6302 0.3596310 318.1124 1.832439 318.5945 3.002300 319.0766 3.020142 319.5587 2.117039 320.0408 1.103745 320.5229 1.1139000E-02 321.0051 0.9666100 321.4872 1.689682 321.9693 1.916553 322.4514 2.287277 322.9335 3.259407 323.4156 4.436890 323.8978 5.056217 324.3799 4.095146 324.8620 3.329639 325.3441 3.487835 325.8262 4.970158 326.3083 6.263832 326.7905 6.993484 327.2726 7.562199 327.7547 8.454529 328.2368 9.849121 328.7189 11.40622 329.2010 13.04385 329.6832 14.72887 330.1653 16.69826 330.6474 19.19646 331.1295 21.80059 331.6116 24.17205 332.0938 25.97634 332.5759 28.10275 333.0580 30.78491 333.5401 33.94200 334.0222 36.70809 334.5043 38.66674 334.9865 40.83913 335.4686 43.95338 335.9507 48.48291 336.4328 52.59280 336.9149 55.74849 337.3970 58.69846 337.8792 63.35354 338.3613 70.12491 338.8434 77.60628 339.3255 85.39675 339.8076 93.61122 340.2898 101.4362 340.7719 108.8407 341.2540 116.0308 341.7361 123.3088 342.2182 130.4803 342.7003 138.3937 343.1825 147.2477 343.6646 157.0784 344.1467 167.5272 344.6288 178.6734 345.1109 190.4845 345.5930 203.1096 346.0752 216.4141 346.5573 230.5325 347.0394 245.3806 347.5215 261.2567 348.0036 279.6547 348.4857 300.4586 348.9679 321.8759 349.4500 342.6999 349.9321 363.3112 350.4142 384.8845 350.8963 408.0408 351.3784 431.3250 351.8606 453.2203 352.3427 473.4470 352.8248 491.4274 353.3069 508.3679 353.7890 522.0486 354.2711 529.9910 354.7533 532.0660 355.2354 528.0035 355.7175 516.3744 356.1996 498.5073 356.6817 476.7388 357.1638 450.0455 357.6460 421.3390 358.1281 392.1051 358.6102 362.4746 359.0923 332.5352 359.5744 301.0301 360.0565 270.2336 360.5387 242.3096 361.0208 218.1483 361.5029 196.3802 361.9850 177.1041 362.4671 160.0609 362.9492 144.4731 363.4314 130.0556 363.9135 116.8653 364.3956 105.0667 364.8777 94.77969 365.3598 85.59207 365.8419 77.50307 366.3241 70.43005 366.8062 64.31206 367.2883 59.56131 367.7704 55.35615 368.2526 51.63011 368.7347 48.47972 369.2168 45.13233 369.6989 41.21593 370.1810 37.28331 370.6631 33.70535 371.1453 30.31510 371.6274 27.62914 372.1095 25.92480 372.5916 25.02782 373.0737 23.80228 373.5558 22.12299 374.0380 20.34973 374.5201 18.64843 375.0022 16.92580 375.4843 15.62220 375.9664 14.76909 376.4485 14.13829 376.9307 13.25873 377.4128 12.11190 377.8949 11.11065 378.3770 10.48202 378.8591 10.15438 379.3412 9.677776 379.8234 9.049694 380.3055 8.294758 380.7876 7.091099 381.2697 5.508148 381.7518 5.068577 382.2339 6.637707 382.7161 9.236847 383.1982 10.29824 383.6803 9.875732 384.1624 9.812775 384.6445 12.03306 385.1266 15.64129 385.6088 18.39509 386.0909 19.86723 386.5730 20.70071 387.0551 21.00582 387.5372 21.15289 388.0193 22.22678 388.5015 25.29357 388.9836 29.30319 389.4657 33.20737 389.9478 36.94638 390.4299 40.69405 390.9120 44.22663 391.3942 47.95284 391.8763 52.32762 392.3584 57.64033 392.8405 63.51684 393.3226 69.54420 393.8047 75.88718 394.2869 83.30106 394.7690 92.41512 395.2511 102.4627 395.7332 113.0216 396.2154 124.1525 396.6975 135.4804 397.1796 148.1474 397.6617 160.8902 398.1438 171.4627 398.6259 181.0088 399.1081 187.0884 399.5902 189.2870 400.0723 187.7864 400.5544 181.2267 401.0365 167.2231 401.5186 149.8597 402.0008 132.4099 402.4829 113.9780 402.9650 96.89975 403.4471 81.27498 403.9292 67.14491 404.4113 55.10086 404.8935 45.34942 405.3756 37.01897 405.8577 29.56939 406.3398 22.96429 406.8219 18.13467 407.3040 15.38213 407.7862 13.83852 408.2683 12.50341 408.7504 11.39888 409.2325 9.776192 409.7146 6.999878 410.1967 3.614716 410.6789 1.342785 411.1610 0.2096020 411.6431 0.4999120 412.1252 1.360352 412.6073 2.280048 413.0894 2.965958 413.5716 3.295948 414.0537 3.488819 414.5358 3.938824 415.0179 4.502243 415.5000 4.722122 415.9821 3.980309 416.4643 2.966839 416.9464 2.492516 417.4285 2.659668 417.9106 2.733471 418.3927 1.961182 418.8748 0.9179690 419.3570 0.3001820 419.8391 1.105389 420.3212 1.636948 420.8033 0.9957160 421.2854 0.5998990 421.7675 2.118122 422.2497 3.276115 422.7318 4.253201 423.2139 5.021557 423.6960 5.104012 424.1781 6.020580 424.6602 8.668224 425.1424 12.04963 425.6245 14.65107 426.1066 15.31454 426.5887 16.61157 427.0709 19.14179 427.5530 22.90422 428.0351 26.88477 428.5172 31.11773 428.9993 35.58599 429.4814 40.34701 429.9636 45.50840 430.4457 50.63241 430.9278 55.91496 431.4099 60.91098 431.8920 65.07497 432.3741 68.64777 432.8563 69.75559 433.3384 67.03458 433.8205 60.89265 434.3026 53.83515 434.7847 45.68541 435.2668 37.76497 435.7490 31.16438 436.2311 25.83409 436.7132 21.90111 437.1953 19.65357 437.6774 18.44129 438.1595 17.40141 438.6417 16.60198 439.1238 16.32541 439.6059 16.99263 440.0880 18.14110 440.5701 19.26194 441.0522 20.28647 441.5344 21.50380 442.0165 22.96806 442.4986 24.78095 442.9807 27.10257 443.4628 30.09496 443.9449 33.50111 444.4271 37.19243 444.9092 41.17849 445.3913 45.60778 445.8734 50.22048 446.3555 55.38021 446.8376 61.25116 447.3198 67.93460 447.8019 75.20556 448.2840 82.54978 448.7661 90.63354 449.2482 100.4040 449.7303 111.9780 450.2125 124.6837 450.6946 138.8391 451.1767 154.4512 451.6588 169.4083 452.1409 183.3758 452.6230 197.7340 453.1052 213.4148 453.5873 230.6471 454.0694 248.0222 454.5515 265.4319 455.0337 282.8747 455.5158 299.6961 455.9979 316.1091 456.4800 333.0262 456.9621 350.2456 457.4442 368.5829 457.9264 389.7416 458.4085 413.6326 458.8906 441.0414 459.3727 472.5022 459.8548 507.7525 460.3369 545.5642 460.8191 585.7514 461.3012 629.3442 461.7833 678.8577 462.2654 732.4503 462.7475 786.0612 463.2296 841.8590 463.7118 894.6679 464.1939 944.3168 464.6760 991.3096 465.1581 1025.128 465.6402 1042.400 466.1223 1045.144 466.6045 1034.373 467.0866 1003.285 467.5687 967.3163 468.0508 926.5916 468.5329 881.4416 469.0150 831.7368 469.4972 776.9149 469.9793 719.2487 470.4614 658.7874 470.9435 595.2408 471.4256 534.9135 471.9077 477.2259 472.3899 423.9463 472.8720 376.9745 473.3541 335.9364 473.8362 299.6723 474.3183 267.9969 474.8004 240.4362 475.2826 216.5409 475.7647 196.2302 476.2468 178.3701 476.7289 163.1313 477.2110 149.7014 477.6931 136.3331 478.1753 122.9703 478.6574 110.7451 479.1395 100.9591 479.6216 92.74680 480.1037 84.84668 480.5858 76.57149 481.0680 69.18744 481.5501 63.93224 482.0322 60.16957 482.5143 56.62864 482.9964 52.71575 483.4786 48.99571 483.9607 45.69822 484.4428 42.87329 484.9249 40.41143 485.4070 38.93008 485.8892 37.43580 486.3713 35.18124 486.8534 30.95499 487.3355 27.78512 487.8176 26.00816 488.2997 25.24461 488.7819 24.72628 489.2640 24.59776 489.7461 24.39508 490.2282 24.06789 490.7103 23.58577 491.1924 22.40394 491.6746 20.39918 492.1567 18.17187 492.6388 16.30251 493.1209 14.71166 493.6030 12.89540 494.0851 10.69473 494.5673 8.425198 495.0494 6.385941 495.5315 4.631340 496.0136 3.432716 496.4957 3.502460 496.9778 3.832664 497.4600 3.040569 497.9421 1.258034 498.4242 0.2012980 498.9063 7.4065998E-02 499.3884 0.4411240 499.8705 0.2422790 500.3527 1.179901 500.8348 2.582905 501.3169 3.596355 501.7990 4.289986 502.2811 4.764462 502.7632 5.013577 503.2454 5.058887 503.7275 4.816490 504.2096 4.320625 504.6917 3.921078 505.1738 3.608646 505.6559 3.408096 506.1381 3.503536 506.6202 4.233337 507.1023 3.755978 507.5844 1.745018 508.0665 0.8821680 508.5486 2.840641 509.0308 4.120018 509.5129 5.504730 509.9950 7.209816 510.4771 9.142982 510.9592 11.20376 511.4413 13.36745 511.9235 15.48769 512.4056 16.92770 512.8877 18.46404 513.3698 21.49807 513.8519 26.20685 514.3340 31.22694 514.8162 35.43213 515.2983 39.42216 515.7804 43.89167 516.2625 48.75507 516.7446 54.53241 517.2267 61.65393 517.7089 69.82249 518.1910 78.24703 518.6731 86.48827 519.1552 95.25320 519.6373 104.7142 520.1194 114.9199 520.6016 125.7871 521.0837 137.9035 521.5658 149.8832 522.0479 161.0752 522.5300 171.9525 523.0121 180.0904 523.4943 185.5870 523.9764 187.9220 524.4585 184.6623 524.9406 175.7133 525.4227 168.0400 525.9048 163.9678 526.3870 163.0011 526.8691 164.0883 527.3513 167.2069 527.8334 171.7977 528.3155 179.3224 528.7976 187.4372 529.2797 193.2335 529.7618 196.6105 530.2440 196.3107 530.7261 190.5990 531.2082 180.9257 531.6903 169.2663 532.1724 154.2067 532.6545 139.3141 533.1367 124.6136 533.6188 110.7090 534.1009 99.16043 534.5830 90.31152 535.0651 83.95990 535.5472 80.50997 536.0294 80.33853 536.5115 80.05102 536.9936 78.97820 537.4757 78.72169 537.9578 80.63466 538.4399 84.89294 538.9221 90.30711 539.4042 96.80072 539.8863 104.4333 540.3684 113.4381 540.8505 123.7806 541.3326 135.0355 541.8148 146.7869 542.2969 159.4319 542.7790 173.7807 543.2611 189.7858 543.7432 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