#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:47:18 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1254 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000660.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_1000660 loop_ _publ_author_name 'Ye, Y.' 'Smyth, J. R.' 'Boni, P.' _publ_section_title ; Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 415 K ; _journal_name_full 'American Mineralogist' _journal_page_first 707 _journal_page_last 712 _journal_paper_doi 10.2138/am.2012.3923 _journal_volume 97 _journal_year 2012 _chemical_compound_source natural _chemical_formula_sum 'C Ca0.997 O3 Sr0.003' _chemical_name_mineral Aragonite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2n 2a' _symmetry_space_group_name_H-M 'P m c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.9667 _cell_length_b 7.9775 _cell_length_c 5.7680 _cell_volume 228.539 _exptl_crystal_density_diffrn 2.913 _cod_original_formula_sum '(Ca.997 Sr.003) C O3' _cod_database_code 9014618 _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 R150021.rod _rod_data_source.block 3500000 _rod_database.code 1000660 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 9014618 COD http://www.crystallography.net/cod/9014618.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 94.93475 0.0000000E+00 95.41687 0.6303100 95.89898 0.9556880 96.38110 1.429382 96.86321 2.786865 97.34533 4.820068 97.82745 6.167664 98.30956 5.685608 98.79168 3.369080 99.27380 1.454285 99.75591 0.1502690 100.2380 0.6137080 100.7201 0.7637330 101.2023 0.2161870 101.6844 0.9947510 102.1665 2.379639 102.6486 4.065247 103.1307 5.689880 103.6128 6.714050 104.0950 6.949402 104.5771 7.394409 105.0592 8.729431 105.5413 10.47571 106.0234 11.98499 106.5055 13.00562 106.9877 13.54211 107.4698 13.47980 107.9519 11.11041 108.4340 10.65790 108.9161 14.12909 109.3982 20.23615 109.8804 26.23004 110.3625 29.47540 110.8446 29.53479 111.3267 28.88977 111.8088 26.03467 112.2909 23.70886 112.7731 23.38208 113.2552 25.15698 113.7373 28.08514 114.2194 30.91669 114.7015 34.67029 115.1836 36.16492 115.6658 34.06702 116.1479 30.45667 116.6300 27.37897 117.1121 25.57764 117.5942 24.36169 118.0763 22.01337 118.5584 18.01233 119.0406 14.23608 119.5227 11.50732 120.0048 9.466431 120.4869 6.922913 120.9690 2.747620 121.4511 1.673767 121.9333 3.795898 122.4154 2.907227 122.8975 0.9733280 123.3796 0.4805300 123.8617 1.419678 124.3438 2.135132 124.8260 2.148499 125.3081 2.217163 125.7902 3.334412 126.2723 6.327698 126.7544 9.938538 127.2365 10.98407 127.7187 7.284729 128.2008 4.653992 128.6829 4.783325 129.1650 6.852051 129.6471 9.872131 130.1292 13.35254 130.6114 17.24585 131.0935 20.79535 131.5756 23.34204 132.0577 26.20178 132.5398 29.86133 133.0219 34.14594 133.5041 38.48047 133.9862 42.28967 134.4683 45.34149 134.9504 49.73761 135.4325 56.63531 135.9146 63.68909 136.3968 69.26086 136.8789 73.30188 137.3610 77.18823 137.8431 82.43927 138.3252 89.39154 138.8073 96.41339 139.2895 103.0733 139.7716 109.9095 140.2537 117.2469 140.7358 124.9020 141.2179 133.9495 141.7000 146.6702 142.1821 162.6781 142.6643 178.2903 143.1464 191.7920 143.6285 203.6271 144.1106 215.5787 144.5927 228.4443 145.0748 240.9601 145.5570 251.2812 146.0391 259.4283 146.5212 268.8054 147.0033 282.0747 147.4854 299.3760 147.9675 319.5043 148.4497 341.8197 148.9318 367.6639 149.4139 398.4899 149.8960 434.4028 150.3781 474.3677 150.8602 517.0084 151.3424 564.5848 151.8245 610.7549 152.3066 659.3469 152.7887 704.1820 153.2708 743.3515 153.7529 775.4664 154.2351 797.8282 154.7172 803.4146 155.1993 786.1856 155.6814 755.9808 156.1635 708.4155 156.6456 649.8749 157.1278 586.0858 157.6099 519.3431 158.0920 451.7566 158.5741 393.0718 159.0562 343.4131 159.5383 300.6998 160.0205 266.1544 160.5026 238.5266 160.9847 215.2710 161.4668 195.5125 161.9489 179.1018 162.4310 164.6269 162.9131 152.6005 163.3953 141.8334 163.8774 132.2696 164.3595 123.7643 164.8416 115.0125 165.3237 104.7528 165.8058 93.80469 166.2880 83.98328 166.7701 75.35632 167.2522 67.98120 167.7343 62.15344 168.2164 58.05798 168.6985 54.68256 169.1807 51.16785 169.6628 48.08380 170.1449 46.29248 170.6270 46.26843 171.1091 47.73047 171.5912 50.13934 172.0734 53.98932 172.5555 57.85907 173.0376 60.63849 173.5197 63.15363 174.0018 66.50220 174.4839 71.13702 174.9661 77.16278 175.4482 85.21497 175.9303 97.33112 176.4124 109.3672 176.8945 118.9295 177.3766 127.6234 177.8588 138.2113 178.3409 152.8868 178.8230 171.7297 179.3051 191.0435 179.7872 213.9904 180.2693 234.3802 180.7515 252.4865 181.2336 266.6790 181.7157 273.5751 182.1978 269.9579 182.6799 254.9265 183.1620 236.7761 183.6441 212.6200 184.1263 188.6352 184.6084 167.2914 185.0905 148.9166 185.5726 133.0233 186.0547 119.1013 186.5368 107.3329 187.0190 99.54211 187.5011 97.26776 187.9832 97.70380 188.4653 99.51727 188.9474 102.4442 189.4296 105.4848 189.9117 107.4722 190.3938 108.4607 190.8759 110.2927 191.3580 113.8195 191.8401 117.9779 192.3223 121.5002 192.8044 124.1428 193.2865 126.7162 193.7686 129.9030 194.2507 133.6124 194.7328 137.8220 195.2150 142.2560 195.6971 147.2372 196.1792 153.4041 196.6613 160.8380 197.1434 169.4832 197.6255 179.0343 198.1077 189.5948 198.5898 201.5096 199.0719 214.4838 199.5540 228.8917 200.0361 246.1300 200.5182 266.3060 201.0004 289.8160 201.4825 315.1449 201.9646 343.1328 202.4467 375.4983 202.9288 412.8997 203.4109 455.4590 203.8930 504.6144 204.3752 562.6854 204.8573 625.7336 205.3394 695.5646 205.8215 769.0777 206.3036 841.3046 206.7857 911.7073 207.2679 981.6202 207.7500 1023.378 208.2321 1033.777 208.7142 1016.524 209.1963 962.9601 209.6784 880.0483 210.1606 782.4332 210.6427 680.3760 211.1248 572.4185 211.6069 478.8837 212.0890 401.5084 212.5711 335.2970 213.0533 279.6833 213.5354 233.8691 214.0175 196.0319 214.4996 164.9746 214.9817 141.2365 215.4638 121.3899 215.9460 106.3288 216.4281 93.31439 216.9102 80.92609 217.3923 69.22742 217.8744 59.01556 218.3565 51.20831 218.8387 46.13879 219.3208 41.33917 219.8029 36.96069 220.2850 32.67145 220.7671 28.02106 221.2492 23.10474 221.7314 18.66150 222.2135 15.34985 222.6956 13.30096 223.1777 11.54510 223.6598 10.36761 224.1419 9.266785 224.6240 7.773987 225.1062 5.887634 225.5883 4.134583 226.0704 3.014343 226.5525 2.465515 227.0346 1.773315 227.5167 0.9538570 227.9989 6.0302999E-02 228.4810 1.499329 228.9631 3.390747 229.4452 5.059937 229.9273 5.964294 230.4094 6.209290 230.8916 6.171997 231.3737 5.722534 231.8558 5.197998 232.3379 4.989258 232.8200 5.093262 233.3021 5.073059 233.7843 5.044189 234.2664 4.950134 234.7485 4.317627 235.2306 2.926086 235.7127 0.8892820 236.1948 1.591187 236.6770 4.549805 237.1591 7.355042 237.6412 9.577881 238.1233 11.51813 238.6054 13.53925 239.0875 15.77191 239.5697 18.12671 240.0518 20.45697 240.5339 22.85071 241.0160 25.24646 241.4981 26.71625 241.9802 28.26978 242.4624 31.18298 242.9445 36.01721 243.4266 42.02979 243.9087 48.18427 244.3908 54.84760 244.8729 60.61035 245.3550 63.98553 245.8372 66.84119 246.3193 70.99988 246.8014 77.14789 247.2835 83.93542 247.7656 89.12689 248.2477 92.30945 248.7299 94.72375 249.2120 97.02423 249.6941 98.52380 250.1762 98.41339 250.6583 96.48608 251.1404 93.61603 251.6226 91.36816 252.1047 90.55939 252.5868 88.48083 253.0689 83.42419 253.5510 78.17798 254.0331 74.86395 254.5153 73.95673 254.9974 74.19421 255.4795 73.70508 255.9616 72.28870 256.4437 70.51904 256.9258 67.74976 257.4080 65.17206 257.8901 63.32678 258.3722 62.42755 258.8543 62.62994 259.3364 64.34357 259.8185 68.61560 260.3007 71.70349 260.7828 73.64136 261.2649 74.69873 261.7470 75.09229 262.2291 74.80908 262.7112 73.62750 263.1934 71.24976 263.6755 67.50909 264.1576 63.02802 264.6397 57.37158 265.1218 51.54517 265.6039 45.51825 266.0861 39.64233 266.5682 34.89276 267.0503 32.37659 267.5324 32.56714 268.0145 32.10272 268.4966 30.96906 268.9788 29.35938 269.4609 26.68402 269.9430 23.44745 270.4251 21.21246 270.9072 21.43109 271.3893 24.23254 271.8715 25.77502 272.3536 25.20026 272.8357 24.51453 273.3178 24.71655 273.7999 25.55188 274.2820 26.21393 274.7642 26.18762 275.2463 25.47272 275.7284 24.12885 276.2105 21.54901 276.6926 19.15997 277.1747 17.35175 277.6568 16.08557 278.1389 15.39026 278.6211 15.42047 279.1032 15.83740 279.5853 15.11078 280.0674 11.53217 280.5495 9.055603 281.0316 9.815247 281.5138 12.20917 281.9959 13.21564 282.4780 11.40436 282.9601 8.012878 283.4422 6.379822 283.9243 7.122925 284.4065 7.643433 284.8886 7.179260 285.3707 6.330139 285.8528 5.850708 286.3349 6.004028 286.8170 6.226501 287.2992 5.491089 287.7813 3.439575 288.2634 2.054871 288.7455 2.453247 289.2276 3.399231 289.7097 3.057678 290.1919 0.9408570 290.6740 1.282593 291.1561 1.147278 291.6382 1.842651 292.1203 3.272156 292.6024 1.483215 293.0846 1.180786 293.5667 2.535828 294.0488 2.323364 294.5309 1.409241 295.0130 0.3540040 295.4951 0.8399050 295.9773 1.834167 296.4594 3.024963 296.9415 3.696228 297.4236 2.756775 297.9057 0.3751220 298.3878 1.500244 298.8700 1.387329 299.3521 0.4913940 299.8342 2.140015 300.3163 4.223572 300.7984 5.585083 301.2805 4.832642 301.7627 2.492188 302.2448 1.068970 302.7269 2.195313 303.2090 4.908142 303.6911 6.196167 304.1732 5.234497 304.6554 4.361877 305.1375 4.946594 305.6196 6.442505 306.1017 7.307434 306.5838 6.764709 307.0659 5.702026 307.5481 6.013977 308.0302 8.060547 308.5123 9.744507 308.9944 10.47650 309.4765 10.38654 309.9586 9.367981 310.4408 7.172180 310.9229 5.037903 311.4050 5.137878 311.8871 7.584045 312.3692 8.859070 312.8513 6.693420 313.3335 3.723694 313.8156 3.728088 314.2977 7.366150 314.7798 10.89178 315.2619 10.39294 315.7440 6.139893 316.2262 3.205566 316.7083 2.865479 317.1904 3.302246 317.6725 3.169983 318.1546 2.435913 318.6367 1.622375 319.1188 1.011230 319.6010 0.6309200 320.0831 0.4435420 320.5652 0.7128910 321.0473 0.9038090 321.5294 0.4858400 322.0115 0.3104860 322.4937 0.6361690 322.9758 2.1790000E-02 323.4579 1.263306 323.9400 2.087341 324.4221 2.371582 324.9042 2.535400 325.3864 3.011841 325.8685 3.542297 326.3506 3.487000 326.8327 2.538025 327.3148 1.348938 327.7969 0.9746700 328.2791 1.489624 328.7612 2.131470 329.2433 3.139465 329.7254 4.029419 330.2075 4.086487 330.6896 3.187134 331.1718 2.077881 331.6539 1.409668 332.1360 1.232483 332.6181 1.470398 333.1002 2.556763 333.5823 3.728516 334.0645 4.522583 334.5466 4.898987 335.0287 4.819458 335.5108 4.039734 335.9929 2.783752 336.4750 2.613342 336.9572 4.561707 337.4393 6.367188 337.9214 7.255371 338.4035 7.281006 338.8856 6.525757 339.3677 4.959778 339.8499 2.795166 340.3320 0.4512330 340.8141 3.155518 341.2962 5.037964 341.7783 3.220276 342.2604 0.1295170 342.7426 2.039307 343.2247 1.653625 343.7068 0.5296020 344.1889 0.8987430 344.6710 3.635132 345.1531 5.338013 345.6353 5.191284 346.1174 4.571716 346.5995 4.710693 347.0816 5.559021 347.5637 5.919800 348.0458 4.411621 348.5280 0.8129880 349.0101 0.7631230 349.4922 1.082642 349.9743 3.306335 350.4564 5.058044 350.9385 6.071472 351.4207 6.123718 351.9028 5.056702 352.3849 3.240540 352.8670 2.085938 353.3491 1.755249 353.8312 1.841858 354.3134 2.972168 354.7955 4.210510 355.2776 4.077087 355.7597 2.069336 356.2418 0.3723750 356.7239 0.5193480 357.2061 3.396301 357.6882 6.341797 358.1703 8.225342 358.6524 9.250793 359.1345 9.301819 359.6166 8.521484 360.0987 7.374329 360.5808 6.318115 361.0630 5.285217 361.5451 4.829651 362.0272 5.790466 362.5093 6.420471 362.9914 5.868469 363.4735 4.571777 363.9557 3.428894 364.4378 2.993042 364.9199 3.096741 365.4020 3.006409 365.8841 2.273438 366.3662 1.993347 366.8484 2.686951 367.3305 3.673523 367.8126 4.292114 368.2947 4.332336 368.7768 4.051270 369.2589 3.825562 369.7411 3.679749 370.2232 3.528442 370.7053 3.315613 371.1874 3.137512 371.6695 3.193115 372.1516 3.379272 372.6338 3.256653 373.1159 2.117615 373.5980 3.6132999E-02 374.0801 0.3432620 374.5622 3.009644 375.0443 5.595825 375.5265 5.460571 376.0086 3.728088 376.4907 2.113464 376.9728 1.403503 377.4549 1.379578 377.9370 1.542847 378.4192 1.837830 378.9013 2.549683 379.3834 5.056763 379.8655 7.169189 380.3476 6.628906 380.8297 3.091370 381.3119 0.6474610 381.7940 1.552185 382.2761 0.3002930 382.7582 1.811462 383.2403 2.534302 383.7224 2.880798 384.2046 3.195374 384.6867 3.416321 385.1688 3.334290 385.6509 2.484436 386.1330 1.354004 386.6151 1.115540 387.0973 1.999817 387.5794 2.946167 388.0615 3.380493 388.5436 3.468628 389.0257 3.381042 389.5078 3.022461 389.9900 2.731384 390.4721 2.856628 390.9542 3.364868 391.4363 3.946411 391.9184 4.637451 392.4005 5.161499 392.8827 5.061401 393.3648 4.291992 393.8469 3.605225 394.3290 3.488892 394.8111 3.612671 395.2932 3.267212 395.7754 2.288818 396.2575 1.522705 396.7396 1.913269 397.2217 3.336060 397.7038 4.130310 398.1859 3.579285 398.6681 2.724792 399.1501 2.700317 399.6323 3.441223 400.1144 3.866455 400.5965 3.135559 401.0786 1.631775 401.5607 0.6121830 402.0428 0.4225460 402.5250 0.1385500 403.0071 1.102783 403.4892 2.268921 403.9713 1.884827 404.4534 0.3067630 404.9355 3.011658 405.4177 4.708618 405.8998 5.131958 406.3819 5.716492 406.8640 7.241760 407.3461 8.266785 407.8282 7.354309 408.3104 5.200806 408.7925 3.645264 409.2746 3.857849 409.7567 5.496033 410.2388 6.978821 410.7209 8.542603 411.2031 9.583984 411.6852 9.564453 412.1673 9.294434 412.6494 9.825500 413.1315 11.30139 413.6136 12.58447 414.0958 11.82605 414.5779 8.205139 415.0600 6.095520 415.5421 6.939392 416.0242 7.895142 416.5063 7.714050 416.9885 6.746521 417.4706 6.055725 417.9527 6.388855 418.4348 7.426208 418.9169 8.079590 419.3990 8.264465 419.8812 8.237793 420.3633 7.617310 420.8454 7.078735 421.3275 7.559509 421.8096 9.325012 422.2917 10.90216 422.7739 10.33972 423.2560 7.664734 423.7381 6.262878 424.2202 7.195374 424.7023 8.759277 425.1844 9.996216 425.6666 10.80865 426.1487 10.80341 426.6308 9.028259 427.1129 6.692932 427.5950 5.661499 428.0771 5.987610 428.5593 6.748230 429.0414 7.817810 429.5235 8.825195 430.0056 9.006714 430.4877 8.044495 430.9698 6.983643 431.4520 6.033142 431.9341 5.392395 432.4162 5.793518 432.8983 7.519653 433.3804 9.151611 433.8625 8.688843 434.3447 5.695374 434.8268 4.414612 435.3089 6.756409 435.7910 9.352234 436.2731 9.946106 436.7552 8.814514 437.2374 7.311951 437.7195 6.100342 438.2016 5.181274 438.6837 4.915100 439.1658 6.101501 439.6479 6.833191 440.1301 6.360168 440.6122 5.905762 441.0943 7.039185 441.5764 9.876099 442.0585 12.91791 442.5406 14.49164 443.0227 14.51190 443.5049 13.72583 443.9870 10.87390 444.4691 8.523438 444.9512 7.848755 445.4333 8.151550 445.9154 8.147339 446.3976 7.136414 446.8797 5.722595 447.3618 5.248291 447.8439 5.896729 448.3260 6.944092 448.8081 9.537720 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437.3762 1084.237 530.8038 1084.720 676.3087 1085.202 878.9401 1085.684 1182.441 1086.166 1621.591 1086.648 1912.787 1087.130 1927.104 1087.612 1774.761 1088.094 1399.198 1088.577 981.2344 1089.059 664.4692 1089.541 445.4144 1090.023 293.4489 1090.505 200.7814 1090.987 135.6300 1091.469 95.40189 1091.951 67.26389 1092.433 49.96121 1092.916 38.19431 1093.398 29.13986 1093.880 22.38513 1094.362 18.35574 1094.844 16.91315 1095.326 15.76239 1095.808 14.31967 1096.290 12.88022 1096.772 11.46869 1097.255 10.16901 1097.737 9.006104 1098.219 7.987457 1098.701 7.273926 1099.183 6.763824 1099.665 5.724915 1100.147 3.191223 1100.629 1.789551 1101.112 3.344330 1101.594 4.823517 1102.076 4.505981 1102.558 3.535370 1103.040 3.155853 1103.522 3.263367 1104.004 3.082764 1104.486 2.302612 1104.969 1.875061 1105.451 2.260773 1105.933 2.634827 1106.415 2.954163 1106.897 2.931549 1107.379 1.844513 1107.861 0.3510130 1108.343 0.1382450 1108.825 1.583405 1109.307 2.815369 1109.790 4.218262 1110.272 4.614563 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