#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:38:16 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1203 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000617.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_1000617 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 '4 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 R100219.rod _rod_data_source.block 3500000 _rod_database.code 1000617 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 152.3164 0.0000000E+00 152.7985 0.1741940 153.2806 0.1433110 153.7627 1.6998000E-02 154.2448 0.4038090 154.7269 2.138580 155.2091 5.419983 155.6912 10.01169 156.1733 16.01208 156.6554 23.33530 157.1375 31.51089 157.6196 39.93655 158.1018 48.37115 158.5839 58.07663 159.0660 72.13843 159.5481 85.25406 160.0302 94.33557 160.5123 98.49551 160.9945 98.59512 161.4766 96.04636 161.9587 89.03342 162.4408 81.67624 162.9229 72.31598 163.4050 63.77115 163.8871 58.12085 164.3693 56.00238 164.8514 57.35959 165.3335 62.69144 165.8156 73.61649 166.2977 85.46857 166.7798 100.0646 167.2620 116.2613 167.7441 131.5755 168.2262 146.5970 168.7083 158.6973 169.1904 159.3630 169.6725 147.0733 170.1547 130.4058 170.6368 109.9512 171.1189 86.74979 171.6010 65.16757 172.0831 46.82611 172.5652 32.22351 173.0474 20.65173 173.5295 12.54373 174.0116 6.704010 174.4937 2.761139 174.9758 1.143341 175.4579 0.9220890 175.9401 1.609344 176.4222 2.665253 176.9043 3.532928 177.3864 4.733292 177.8685 5.782730 178.3506 5.987350 178.8328 5.405182 179.3149 5.908234 179.7970 11.20531 180.2791 17.02980 180.7612 18.87434 181.2433 14.64642 181.7255 7.637650 182.2076 5.275589 182.6897 10.99242 183.1718 15.28052 183.6539 14.95457 184.1360 12.86223 184.6181 12.10968 185.1003 14.25224 185.5824 18.27887 186.0645 20.60495 186.5466 20.50464 187.0287 19.31714 187.5108 15.66705 187.9930 11.46536 188.4751 9.205231 188.9572 10.35486 189.4393 14.28934 189.9214 17.56314 190.4035 20.41235 190.8857 22.33801 191.3678 22.90625 191.8499 22.49069 192.3320 21.68842 192.8141 20.83203 193.2962 19.90555 193.7784 18.76669 194.2605 17.85352 194.7426 16.34821 195.2247 13.59894 195.7068 9.958557 196.1889 6.356598 196.6711 3.261841 197.1532 0.7352290 197.6353 1.201691 198.1174 2.381012 198.5995 3.190002 199.0816 3.867035 199.5638 4.398834 200.0459 4.604584 200.5280 4.277283 201.0101 3.661194 201.4922 3.477814 201.9743 4.251190 202.4565 4.943268 202.9386 4.528687 203.4207 2.994904 203.9028 1.507782 204.3849 0.9362790 204.8670 0.6869200 205.3492 0.1050420 205.8313 1.841309 206.3134 3.795807 206.7955 4.957031 207.2776 5.147644 207.7597 5.451508 208.2419 6.466248 208.7240 7.817383 209.2061 9.186523 209.6882 10.48920 210.1703 12.05878 210.6524 13.62045 211.1346 15.27127 211.6167 16.64743 212.0988 17.69144 212.5809 18.40573 213.0630 18.63043 213.5451 18.20941 214.0273 17.62076 214.5094 18.04886 214.9915 20.26544 215.4736 22.12961 215.9557 22.82553 216.4378 23.19122 216.9200 24.02487 217.4021 25.67096 217.8842 28.00037 218.3663 30.63113 218.8484 33.55374 219.3305 36.85794 219.8127 40.95929 220.2948 45.26004 220.7769 49.11426 221.2590 52.22672 221.7411 54.83289 222.2232 57.61627 222.7054 60.09048 223.1875 63.42505 223.6696 68.15768 224.1517 73.61896 224.6338 79.03165 225.1159 84.06824 225.5980 88.88196 226.0802 93.92203 226.5623 98.10059 227.0444 103.8457 227.5265 113.2425 228.0086 123.7729 228.4907 132.1423 228.9729 136.9625 229.4550 139.0596 229.9371 140.3723 230.4192 141.8621 230.9013 141.2159 231.3834 136.8356 231.8656 130.3404 232.3477 124.1505 232.8298 119.2164 233.3119 114.8542 233.7940 109.4464 234.2761 102.5812 234.7583 95.97165 235.2404 89.67865 235.7225 83.98175 236.2046 79.49234 236.6867 76.57657 237.1688 74.48196 237.6510 72.07205 238.1331 69.49997 238.6152 66.12192 239.0973 61.25192 239.5794 55.39340 240.0615 49.60968 240.5437 44.09738 241.0258 39.10028 241.5079 34.97571 241.9900 31.64151 242.4721 28.82516 242.9542 26.56647 243.4364 24.77063 243.9185 23.07407 244.4006 21.17767 244.8827 19.81253 245.3648 20.28027 245.8469 22.27585 246.3290 23.34030 246.8112 21.49475 247.2933 17.74582 247.7754 15.19949 248.2575 14.68277 248.7396 14.70026 249.2217 14.16168 249.7039 13.16782 250.1860 12.02353 250.6681 10.89517 251.1502 9.755493 251.6323 8.398590 252.1144 6.539673 252.5966 4.906982 253.0787 3.803864 253.5608 3.194855 254.0429 3.024475 254.5250 3.500610 255.0071 4.529236 255.4893 5.727295 255.9714 7.385864 256.4535 8.578156 256.9356 8.501007 257.4177 7.700470 257.8998 7.218506 258.3820 7.746246 258.8641 9.098145 259.3462 10.50629 259.8283 11.87726 260.3104 13.36346 260.7925 15.38199 261.2747 17.59106 261.7568 19.36417 262.2389 20.21918 262.7210 20.41110 263.2031 20.69424 263.6852 21.07669 264.1674 21.57098 264.6495 22.04587 265.1316 22.64218 265.6137 23.48657 266.0958 24.62610 266.5779 26.07654 267.0601 27.87772 267.5422 30.04666 268.0243 32.57510 268.5064 36.05698 268.9885 39.52173 269.4706 41.94617 269.9528 42.99768 270.4349 43.35596 270.9170 44.27295 271.3991 45.79749 271.8812 47.86084 272.3633 50.10724 272.8455 52.99442 273.3276 57.14648 273.8097 62.59515 274.2918 68.47437 274.7739 73.36334 275.2560 76.35706 275.7382 80.32346 276.2202 86.46112 276.7024 92.48416 277.1845 96.87695 277.6666 99.50882 278.1487 101.3629 278.6308 103.7549 279.1129 107.3151 279.5951 109.0906 280.0772 108.5675 280.5593 107.0788 281.0414 105.1589 281.5235 102.9109 282.0056 100.2550 282.4878 97.09457 282.9699 93.36115 283.4520 89.49005 283.9341 84.18588 284.4162 79.97104 284.8983 79.03061 285.3805 80.22699 285.8626 80.45447 286.3447 77.14157 286.8268 70.38034 287.3089 65.10864 287.7910 61.21487 288.2732 58.76999 288.7553 58.49939 289.2374 59.69345 289.7195 61.18863 290.2016 62.32697 290.6837 63.10172 291.1659 63.49490 291.6480 63.19287 292.1301 62.86502 292.6122 62.39871 293.0943 62.02277 293.5764 62.28284 294.0586 63.47360 294.5407 64.93457 295.0228 64.87906 295.5049 61.11310 295.9870 58.47263 296.4691 57.89316 296.9513 58.19244 297.4334 58.02466 297.9155 56.96909 298.3976 55.70712 298.8797 55.39203 299.3618 56.64120 299.8440 57.79169 300.3261 58.45197 300.8082 59.24060 301.2903 61.04486 301.7724 63.86884 302.2545 66.52890 302.7367 67.62885 303.2188 66.74710 303.7009 65.65900 304.1830 64.92075 304.6651 63.54059 305.1472 60.86523 305.6294 56.90955 306.1115 52.08148 306.5936 46.71768 307.0757 40.78961 307.5578 34.10068 308.0399 24.85223 308.5221 16.72260 309.0042 11.74460 309.4863 9.255188 309.9684 7.529053 310.4505 5.568451 310.9326 3.366516 311.4148 0.8655700 311.8969 2.836761 312.3790 5.758789 312.8611 7.488098 313.3432 8.113800 313.8253 7.547394 314.3075 5.660248 314.7896 3.097656 315.2717 1.510956 315.7538 1.371887 316.2359 1.523010 316.7180 2.038635 317.2001 2.741058 317.6823 3.648560 318.1644 4.722992 318.6465 5.409760 319.1286 4.821777 319.6107 2.216766 320.0928 9.4116002E-02 320.5750 1.518311 321.0571 2.694519 321.5392 3.093658 322.0213 2.859863 322.5034 3.065063 322.9855 4.974579 323.4677 9.063324 323.9498 11.34888 324.4319 10.31668 324.9140 9.158813 325.3961 9.480103 325.8782 11.09161 326.3604 13.01260 326.8425 14.55878 327.3246 15.78857 327.8067 17.42218 328.2888 19.55582 328.7709 21.92761 329.2531 24.80310 329.7352 27.81342 330.2173 30.21497 330.6994 31.61200 331.1815 32.56299 331.6636 34.60980 332.1458 38.72681 332.6279 42.80841 333.1100 46.54218 333.5921 50.30988 334.0742 54.44174 334.5563 59.01373 335.0385 64.11642 335.5206 69.90540 336.0027 76.93427 336.4848 83.24780 336.9669 88.19577 337.4490 93.07782 337.9312 98.77216 338.4133 105.3120 338.8954 112.1240 339.3775 118.6685 339.8596 124.9177 340.3417 131.4536 340.8239 137.8686 341.3060 144.9095 341.7881 152.3801 342.2702 160.7156 342.7523 170.8975 343.2344 183.6283 343.7166 198.2731 344.1987 211.6116 344.6808 220.0570 345.1629 231.4158 345.6450 246.8146 346.1271 265.2324 346.6093 285.7498 347.0914 307.8352 347.5735 331.4595 348.0556 356.2260 348.5377 383.2553 349.0198 409.6887 349.5020 434.9481 349.9841 460.1190 350.4662 486.4967 350.9483 513.6891 351.4304 539.7437 351.9125 562.8245 352.3947 583.4422 352.8768 598.3596 353.3589 608.4907 353.8410 611.7544 354.3231 606.8734 354.8052 594.3813 355.2874 575.0533 355.7695 549.0037 356.2516 517.0284 356.7337 482.8751 357.2158 444.0529 357.6979 406.3012 358.1800 370.3049 358.6621 336.0751 359.1443 303.5073 359.6264 272.4043 360.1085 243.6046 360.5906 218.5636 361.0727 198.1714 361.5548 178.9370 362.0370 160.0607 362.5191 142.7155 363.0012 127.8257 363.4833 115.2836 363.9654 104.4115 364.4475 94.49524 364.9297 85.50836 365.4118 77.96722 365.8939 72.81750 366.3760 68.17908 366.8581 63.49536 367.3402 58.73029 367.8224 53.79358 368.3045 48.37329 368.7866 42.98175 369.2687 39.46893 369.7508 38.86713 370.2329 37.36713 370.7151 32.98309 371.1972 27.65338 371.6793 23.16663 372.1614 20.12335 372.6435 18.07361 373.1256 16.32098 373.6078 14.73773 374.0899 14.00153 374.5720 15.40924 375.0541 16.61914 375.5362 15.57312 376.0183 12.43689 376.5005 9.339905 376.9826 7.834656 377.4647 7.693909 377.9468 7.451721 378.4289 6.624451 378.9110 6.297607 379.3932 7.687805 379.8753 10.04608 380.3574 11.91296 380.8395 12.24261 381.3216 12.43896 381.8037 14.57697 382.2859 18.69464 382.7680 22.26459 383.2501 24.04413 383.7322 24.71240 384.2143 25.42877 384.6964 26.17554 385.1786 27.07703 385.6607 28.28015 386.1428 29.68530 386.6249 30.97736 387.1070 32.00708 387.5891 33.09949 388.0713 34.30914 388.5534 35.64581 389.0355 38.49756 389.5176 43.80316 389.9997 50.34540 390.4818 56.83783 390.9640 63.27667 391.4461 70.41974 391.9282 78.74432 392.4103 88.27679 392.8924 98.74945 393.3745 108.8998 393.8567 121.2529 394.3388 137.9314 394.8209 157.3739 395.3030 176.6337 395.7851 194.9138 396.2672 211.9871 396.7494 227.9483 397.2315 244.0922 397.7136 255.3276 398.1957 262.5955 398.6778 264.1893 399.1599 257.8889 399.6420 243.9964 400.1241 225.1714 400.6063 203.3412 401.0884 178.3215 401.5705 153.9736 402.0526 128.2106 402.5347 105.2550 403.0168 86.49951 403.4990 71.37555 403.9811 59.45459 404.4632 50.60883 404.9453 43.77509 405.4274 36.29828 405.9095 26.51086 406.3917 19.12433 406.8738 15.14996 407.3559 12.72028 407.8380 11.11353 408.3201 9.869568 408.8022 8.090393 409.2844 4.540344 409.7665 0.9850460 410.2486 4.876038 410.7307 6.225464 411.2128 6.786499 411.6949 6.809875 412.1771 6.455811 412.6592 5.927917 413.1413 5.347168 413.6234 4.583008 414.1055 3.128113 414.5876 0.4324950 415.0698 1.306458 415.5519 1.094727 416.0340 4.6691999E-02 416.5161 1.601196 416.9982 3.677307 417.4803 5.059021 417.9625 4.763489 418.4446 2.915405 418.9267 0.1076050 419.4088 4.280640 419.8909 8.399292 420.3730 11.14294 420.8552 12.76227 421.3373 13.56604 421.8194 13.32599 422.3015 12.65881 422.7836 11.86102 423.2657 10.95007 423.7479 11.44440 424.2300 14.46954 424.7121 18.81525 425.1942 22.27271 425.6763 24.43872 426.1584 27.68689 426.6406 33.36377 427.1227 40.70581 427.6048 48.66949 428.0869 57.21503 428.5690 65.50690 429.0511 72.61481 429.5333 78.53864 430.0154 84.86395 430.4975 93.44128 430.9796 100.7035 431.4617 105.8621 431.9438 108.1373 432.4260 105.1761 432.9081 95.46283 433.3902 81.44580 433.8723 68.79889 434.3544 57.10840 434.8365 47.73065 435.3187 41.80280 435.8008 37.45319 436.2829 33.07898 436.7650 28.59180 437.2471 25.08600 437.7292 23.71326 438.2114 24.53314 438.6935 24.90808 439.1756 23.44910 439.6577 23.19238 440.1398 25.32837 440.6219 29.06274 441.1040 33.43060 441.5862 37.92749 442.0683 42.29266 442.5504 45.78918 443.0325 47.54907 443.5146 51.42059 443.9967 58.39417 444.4789 66.64655 444.9610 75.79980 445.4431 85.79395 445.9252 96.40833 446.4073 106.9919 446.8894 117.6456 447.3716 129.8303 447.8537 144.3687 448.3358 159.0255 448.8179 172.5765 449.3000 185.6133 449.7821 198.7463 450.2643 211.8734 450.7464 226.1509 451.2285 242.9974 451.7106 262.0184 452.1927 280.8081 452.6748 298.8840 453.1570 316.3683 453.6391 332.9037 454.1212 348.7643 454.6033 365.4510 455.0854 382.6490 455.5675 401.2001 456.0497 420.8726 456.5318 442.1382 457.0139 467.7051 457.4960 498.5331 457.9781 535.1334 458.4602 579.8010 458.9424 632.8259 459.4245 691.3241 459.9066 754.5314 460.3887 822.9731 460.8708 899.1828 461.3529 982.5621 461.8351 1067.854 462.3172 1152.149 462.7993 1235.352 463.2814 1303.876 463.7635 1364.226 464.2456 1403.714 464.7278 1417.333 465.2099 1408.965 465.6920 1382.104 466.1741 1338.337 466.6562 1282.074 467.1383 1220.203 467.6205 1151.456 468.1026 1078.652 468.5847 999.4571 469.0668 918.5946 469.5489 835.6429 470.0310 752.7004 470.5132 675.0159 470.9953 605.5721 471.4774 543.6116 471.9595 487.6018 472.4416 438.1669 472.9237 392.8685 473.4059 350.9207 473.8880 313.0875 474.3701 280.5375 474.8522 253.6251 475.3343 230.1416 475.8164 209.9706 476.2986 192.4198 476.7807 175.1384 477.2628 157.5933 477.7449 141.4903 478.2270 128.5129 478.7091 118.2142 479.1913 108.3757 479.6734 98.28979 480.1555 89.30774 480.6376 82.19019 481.1197 76.68109 481.6018 72.53845 482.0839 69.76971 482.5660 67.41772 483.0482 64.09625 483.5303 59.42657 484.0124 55.09430 484.4945 51.16760 484.9766 47.47302 485.4587 43.64679 485.9409 39.97064 486.4230 37.04388 486.9051 35.18719 487.3872 34.35156 487.8693 34.58270 488.3514 37.39886 488.8336 38.39429 489.3157 36.85376 489.7978 34.02173 490.2799 30.29047 490.7620 25.96082 491.2441 21.59076 491.7263 17.34058 492.2084 13.44684 492.6905 11.30902 493.1726 11.76044 493.6547 11.97424 494.1368 10.42493 494.6190 8.224915 495.1011 6.556763 495.5832 5.717041 496.0653 4.719543 496.5474 2.628357 497.0295 0.2379150 497.5117 3.050659 497.9938 5.826111 498.4759 7.942871 498.9580 8.653931 499.4401 8.182129 499.9222 7.866272 500.4044 8.612915 500.8865 8.684814 501.3686 6.149536 501.8507 2.412659 502.3328 0.6364140 502.8149 1.968262 503.2971 4.283142 503.7792 4.460266 504.2613 1.471436 504.7434 7.1410001E-03 505.2255 1.730103 505.7076 3.117737 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170.0254 533.1883 151.2936 533.6704 135.4312 534.1525 123.5345 534.6346 115.0201 535.1168 108.4338 535.5989 103.4441 536.0810 100.4762 536.5631 100.2200 537.0452 102.8373 537.5273 105.6903 538.0095 106.3071 538.4916 109.8826 538.9737 117.9420 539.4558 130.3232 539.9379 147.1404 540.4200 168.2385 540.9022 192.3702 541.3843 217.5707 541.8664 245.3389 542.3485 272.4937 542.8306 307.0941 543.3127 341.8942 543.7948 378.5299 544.2769 413.2025 544.7590 441.2292 545.2411 461.4069 545.7233 471.7832 546.2054 470.5950 546.6875 457.6886 547.1696 428.8320 547.6517 377.5529 548.1339 321.4607 548.6160 272.4388 549.0981 230.0951 549.5802 194.5134 550.0623 166.6379 550.5444 144.8127 551.0266 129.2719 551.5087 118.7992 551.9908 110.6322 552.4729 103.9479 552.9550 99.44434 553.4371 98.32898 553.9193 101.3942 554.4014 103.4973 554.8835 103.5470 555.3656 103.3197 555.8477 102.6776 556.3298 102.6106 556.8120 104.3497 557.2941 108.4391 557.7762 114.7673 558.2583 122.6691 558.7404 131.7321 559.2225 144.4390 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