#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:01:20 +0300 (Thu, 26 Apr 2018) $ #$Revision: 606 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000145.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_1000145 loop_ _publ_author_name 'Pekov, I. V.' 'Zubkova, N. V.' 'Pushcharovsky, D. Y.' 'Kolitsch, U.' 'Tillmanns, E.' _publ_section_title ; Refined crystal structure of parakeldyshite and genetic crystal chemistry of zirconium minerals with [Si2O7] diorthogroups ; _journal_name_full 'Crystallography Reports' _journal_page_first 1066 _journal_page_last 1071 _journal_paper_doi 10.1134/S1063774507060223 _journal_volume 52 _journal_year 2007 _chemical_compound_source 'Alluaiv Mountain (Lovozero), Kola Peninsula, Russia' _chemical_formula_sum 'H0.066 Na1.934 O7 Si2 Zr' _chemical_name_mineral Parakeldyshite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.26 _cell_angle_beta 85.68 _cell_angle_gamma 71.75 _cell_length_a 6.617 _cell_length_b 8.813 _cell_length_c 5.426 _cell_volume 299.553 _exptl_crystal_density_diffrn 3.369 _cod_original_formula_sum 'Na1.934 H.066 Zr Si2 O7' _cod_database_code 9014451 _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 R120048.rod _rod_data_source.block 3500000 _rod_database.code 1000145 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 9014451 COD http://www.crystallography.net/cod/9014451.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 108.4776 0.0000000E+00 108.9597 0.3242800 109.4418 0.3021550 109.9240 1.5045000E-02 110.4061 3.9276000E-02 110.8882 0.4660340 111.3703 1.350494 111.8524 2.253998 112.3345 2.573486 112.8167 1.518005 113.2988 0.9652710 113.7809 1.212524 114.2630 2.038574 114.7451 3.245209 115.2272 4.753693 115.7094 6.574646 116.1915 7.916870 116.6736 8.242767 117.1557 8.630005 117.6378 9.333984 118.1199 10.30530 118.6021 11.37128 119.0842 12.39172 119.5663 13.37189 120.0484 14.40799 120.5305 15.67154 121.0126 16.89230 121.4948 17.92065 121.9769 18.77573 122.4590 19.52411 122.9411 20.40341 123.4232 21.18713 123.9053 21.29419 124.3875 21.19559 124.8696 21.41354 125.3517 21.13800 125.8338 19.79086 126.3159 18.24258 126.7980 17.44400 127.2802 17.43832 127.7623 17.69980 128.2444 17.90393 128.7265 18.07736 129.2086 17.90265 129.6907 16.89886 130.1729 15.85947 130.6550 15.23483 131.1371 15.03763 131.6192 14.89227 132.1013 14.27957 132.5834 13.00580 133.0656 11.58508 133.5477 9.854736 134.0298 8.110748 134.5119 6.608887 134.9940 5.431091 135.4761 4.432159 135.9583 3.274475 136.4404 1.498138 136.9225 0.1518250 137.4046 0.6266480 137.8867 0.9573360 138.3688 0.9007260 138.8510 0.4093930 139.3331 0.2874150 139.8152 0.4100650 140.2973 0.3968200 140.7794 1.131866 141.2615 1.387390 141.7437 1.218933 142.2258 0.8910220 142.7079 0.6237490 143.1900 0.2013240 143.6721 0.7283940 144.1542 2.314392 144.6364 4.252014 145.1185 6.321442 145.6006 8.548615 146.0827 10.74103 146.5648 13.07101 147.0469 15.24118 147.5291 16.84998 148.0112 17.62607 148.4933 17.89963 148.9754 18.37567 149.4575 19.04623 149.9396 19.99051 150.4218 21.25488 150.9039 22.74908 151.3860 24.28912 151.8681 25.69388 152.3502 27.07016 152.8323 29.25873 153.3145 33.28366 153.7966 37.20038 154.2787 40.96021 154.7608 44.33264 155.2429 46.93478 155.7250 48.36435 156.2072 48.48871 156.6893 49.59396 157.1714 52.07602 157.6535 54.72537 158.1356 56.93103 158.6177 58.82690 159.0999 61.18817 159.5820 64.68442 160.0641 69.60019 160.5462 74.21930 161.0283 78.27539 161.5104 82.29791 161.9926 86.99384 162.4747 92.10297 162.9568 96.64120 163.4389 99.38113 163.9210 100.3759 164.4031 99.98169 164.8853 98.15204 165.3674 94.97971 165.8495 90.38153 166.3316 84.10867 166.8137 77.25421 167.2958 70.51157 167.7780 63.96857 168.2601 58.34354 168.7422 54.23300 169.2243 51.38577 169.7064 48.77988 170.1885 45.79611 170.6707 43.85880 171.1528 44.00598 171.6349 45.93298 172.1170 48.32758 172.5991 50.22812 173.0812 51.60883 173.5634 53.00888 174.0455 53.94409 174.5276 55.36093 175.0097 57.94348 175.4918 61.53815 175.9739 65.33810 176.4561 68.37363 176.9382 70.32318 177.4203 72.67447 177.9024 76.39893 178.3845 79.73193 178.8666 81.54395 179.3488 81.78842 179.8309 81.31686 180.3130 81.32288 180.7951 82.45322 181.2772 82.48712 181.7593 81.05936 182.2415 78.94675 182.7236 76.83331 183.2057 74.84558 183.6878 72.44760 184.1699 68.73483 184.6520 62.54880 185.1342 57.34207 185.6163 53.38565 186.0984 50.35980 186.5805 48.16788 187.0626 46.83145 187.5447 45.76178 188.0269 43.78815 188.5090 40.52045 188.9911 38.01895 189.4732 37.04880 189.9553 37.09549 190.4374 37.33560 190.9196 37.58527 191.4017 37.84918 191.8838 37.95306 192.3659 37.78754 192.8480 38.23575 193.3301 40.51694 193.8123 43.93256 194.2944 45.83743 194.7765 45.06573 195.2586 43.01501 195.7407 41.38412 196.2228 40.21121 196.7050 38.88730 197.1871 37.10699 197.6692 34.82675 198.1513 31.74625 198.6334 27.17889 199.1155 22.31992 199.5977 17.73532 200.0798 13.52258 200.5619 9.993134 201.0440 7.640594 201.5261 6.650085 202.0082 5.620148 202.4904 4.216217 202.9725 2.827667 203.4546 1.539734 203.9367 0.4055790 204.4188 0.4368900 204.9009 0.8058780 205.3831 0.6452940 205.8652 0.1489870 206.3473 1.309143 206.8294 2.601166 207.3115 2.963867 207.7936 2.329620 208.2758 1.237457 208.7579 0.3912660 209.2400 0.2532040 209.7221 0.4914860 210.2042 5.4168999E-02 210.6863 0.5231630 211.1685 0.8866270 211.6506 0.9641720 212.1327 0.9199520 212.6148 1.023407 213.0969 1.594971 213.5790 1.558624 214.0612 0.1872560 214.5433 1.300476 215.0254 1.898041 215.5075 1.382965 215.9896 0.3022460 216.4717 0.5868530 216.9539 1.172119 217.4360 1.829376 217.9181 2.355743 218.4002 3.060272 218.8823 4.369080 219.3644 6.385803 219.8466 8.645203 220.3287 10.57251 220.8108 12.18344 221.2929 13.44464 221.7750 14.39188 222.2571 14.97092 222.7393 14.93826 223.2214 14.15567 223.7035 13.29446 224.1856 13.36935 224.6677 14.30096 225.1498 14.97113 225.6320 14.66168 226.1141 14.04660 226.5962 14.39261 227.0783 16.09149 227.5604 18.01123 228.0425 18.83203 228.5247 18.83093 229.0068 19.20319 229.4889 20.46994 229.9710 22.45163 230.4531 24.77048 230.9352 27.44534 231.4174 30.25238 231.8995 32.97330 232.3816 35.63712 232.8637 38.38403 233.3458 41.41458 233.8279 44.59421 234.3101 47.49310 234.7922 49.88596 235.2743 52.29224 235.7564 55.23950 236.2385 58.46597 236.7206 61.39459 237.2028 63.70734 237.6849 65.41327 238.1670 66.68759 238.6491 67.76532 239.1312 68.07025 239.6133 66.97522 240.0955 65.12537 240.5776 63.53674 241.0597 62.71576 241.5418 62.65900 242.0239 63.45673 242.5060 65.97455 242.9882 68.18710 243.4703 69.33093 243.9524 69.86212 244.4345 70.44925 244.9166 71.47238 245.3987 72.84778 245.8809 74.19580 246.3630 75.88748 246.8451 77.00735 247.3272 77.49454 247.8093 77.31671 248.2914 76.39908 248.7736 74.68427 249.2557 72.26645 249.7378 69.54443 250.2199 66.31192 250.7020 62.97922 251.1841 59.67337 251.6663 56.29437 252.1484 52.68423 252.6305 48.73981 253.1126 44.64981 253.5947 40.90424 254.0768 37.52798 254.5590 34.58636 255.0411 32.24173 255.5232 30.26047 256.0053 28.35504 256.4874 26.41263 256.9695 24.54401 257.4517 23.01950 257.9338 22.18835 258.4159 21.30786 258.8980 20.01544 259.3801 18.81992 259.8622 18.29004 260.3444 18.61600 260.8265 19.50186 261.3086 20.40662 261.7907 21.47357 262.2728 22.28836 262.7549 22.50037 263.2371 22.65759 263.7192 23.29044 264.2013 24.52121 264.6834 26.10767 265.1655 27.69650 265.6476 29.14508 266.1298 31.01025 266.6119 33.68188 267.0940 36.56747 267.5761 39.06735 268.0582 41.11795 268.5403 43.09314 269.0225 45.53104 269.5046 48.64886 269.9867 51.08533 270.4688 52.53366 270.9509 53.45822 271.4330 54.40182 271.9152 55.38947 272.3973 55.71597 272.8794 54.75226 273.3615 52.41760 273.8436 49.82425 274.3257 46.78479 274.8079 43.52063 275.2900 40.16498 275.7721 36.72940 276.2542 33.35132 276.7363 30.10345 277.2184 27.01495 277.7006 23.99408 278.1827 20.98669 278.6648 18.11020 279.1469 15.44919 279.6290 13.00723 280.1111 10.75290 280.5933 8.638947 281.0754 6.746399 281.5575 5.199463 282.0396 4.258484 282.5217 3.349213 283.0038 1.985901 283.4860 0.2860720 283.9681 1.139099 284.4502 1.960541 284.9323 2.362671 285.4144 2.766144 285.8965 3.124329 286.3787 3.588165 286.8608 4.380280 287.3429 5.379242 287.8250 6.163452 288.3071 6.611816 288.7892 6.744965 289.2714 6.593384 289.7535 6.146210 290.2356 5.608795 290.7177 5.067963 291.1998 4.509705 291.6819 3.839783 292.1641 2.940094 292.6462 2.121552 293.1283 1.853790 293.6104 2.062286 294.0925 2.099487 294.5746 1.738251 295.0568 1.028595 295.5389 4.0070001E-02 296.0210 1.612427 296.5031 3.114990 296.9852 3.788971 297.4673 3.952576 297.9495 4.519501 298.4316 6.256897 298.9137 8.381378 299.3958 9.619019 299.8779 9.785156 300.3600 9.833099 300.8422 10.50845 301.3243 11.47583 301.8064 12.12589 302.2885 12.10596 302.7706 11.93768 303.2527 12.34521 303.7349 13.38782 304.2170 14.16406 304.6991 13.87042 305.1812 13.25122 305.6633 13.29602 306.1454 14.19507 306.6276 15.59900 307.1097 17.44550 307.5918 19.69128 308.0739 21.61536 308.5560 22.81818 309.0381 23.69873 309.5203 24.59827 310.0024 25.49414 310.4845 26.77783 310.9666 28.57562 311.4487 30.93457 311.9308 34.19562 312.4130 38.77936 312.8951 43.77032 313.3772 48.26923 313.8593 52.35339 314.3414 56.38544 314.8235 60.51324 315.3057 64.72821 315.7878 69.15002 316.2699 73.92761 316.7520 78.52179 317.2341 82.22717 317.7162 85.42542 318.1984 88.99323 318.6805 93.24890 319.1626 98.03815 319.6447 103.1713 320.1268 108.6798 320.6089 114.3732 321.0911 120.1299 321.5732 126.0624 322.0553 132.2995 322.5374 138.8334 323.0195 145.7912 323.5016 153.3390 323.9838 161.5249 324.4659 169.8798 324.9480 178.0173 325.4301 186.4042 325.9122 195.5721 326.3943 205.7612 326.8765 216.0314 327.3586 225.6299 327.8407 234.7242 328.3228 244.1119 328.8049 254.3107 329.2870 264.3560 329.7692 273.7381 330.2513 282.4047 330.7334 289.3019 331.2155 293.9398 331.6976 296.4103 332.1797 296.8995 332.6619 295.3947 333.1440 291.9677 333.6261 286.2706 334.1082 278.7318 334.5903 269.8038 335.0724 259.1913 335.5546 247.5405 336.0367 235.6049 336.5188 223.4359 337.0009 210.9510 337.4830 197.6469 337.9651 184.1378 338.4473 171.6752 338.9294 160.7327 339.4115 150.3333 339.8936 139.2350 340.3757 127.6970 340.8578 118.1259 341.3400 111.7767 341.8221 107.4056 342.3042 102.9901 342.7863 98.43707 343.2684 94.36572 343.7505 91.30475 344.2327 88.93359 344.7148 86.37091 345.1969 83.25964 345.6790 80.36523 346.1611 78.99963 346.6432 78.91040 347.1254 78.36169 347.6075 76.88629 348.0896 74.74927 348.5717 72.13635 349.0538 69.03925 349.5359 65.91870 350.0181 63.22644 350.5002 60.78430 350.9823 57.84119 351.4644 53.69861 351.9465 49.58118 352.4286 46.11267 352.9108 43.34515 353.3929 41.46436 353.8750 40.70850 354.3571 40.68158 354.8392 40.39557 355.3214 39.76984 355.8035 39.11670 356.2856 38.54657 356.7677 38.02551 357.2498 37.44611 357.7319 36.75165 358.2141 36.13763 358.6962 35.89520 359.1783 36.06689 359.6604 36.33325 360.1425 36.55963 360.6246 36.93066 361.1068 37.62823 361.5889 38.67029 362.0710 39.93164 362.5531 41.31622 363.0352 42.84174 363.5173 44.53070 363.9995 46.50842 364.4816 48.51740 364.9637 50.26483 365.4458 51.92828 365.9279 53.94495 366.4100 56.53064 366.8922 59.63678 367.3743 63.10559 367.8564 67.17352 368.3385 71.24011 368.8206 75.50116 369.3027 79.60797 369.7849 83.09491 370.2670 85.82867 370.7491 88.08685 371.2312 90.19275 371.7133 91.96747 372.1954 94.13617 372.6776 97.08905 373.1597 100.0686 373.6418 102.3188 374.1239 104.0698 374.6060 106.3357 375.0881 110.0135 375.5703 115.0484 376.0524 119.8677 376.5345 123.6592 377.0166 128.1917 377.4987 133.9860 377.9808 140.7653 378.4630 148.0397 378.9451 155.6597 379.4272 163.8951 379.9093 173.4313 380.3914 185.7871 380.8735 197.0496 381.3557 207.5353 381.8378 216.8078 382.3199 224.7873 382.8020 231.3167 383.2841 235.9348 383.7662 238.2631 384.2484 238.4175 384.7305 235.4260 385.2126 227.5023 385.6947 217.9644 386.1768 207.0282 386.6589 195.2982 387.1411 183.5547 387.6232 172.1338 388.1053 161.1440 388.5874 151.0434 389.0695 141.8740 389.5516 133.6306 390.0338 126.0632 390.5159 119.2843 390.9980 113.3652 391.4801 108.3124 391.9622 104.2997 392.4443 101.7543 392.9265 100.8115 393.4086 99.90771 393.8907 98.57532 394.3728 97.63208 394.8549 97.62427 395.3370 98.42950 395.8192 99.51691 396.3013 100.3494 396.7834 101.2112 397.2655 103.0421 397.7476 105.9674 398.2297 109.5417 398.7119 113.5614 399.1940 118.0956 399.6761 123.3225 400.1582 129.3542 400.6403 135.8965 401.1224 142.9307 401.6046 150.4587 402.0867 157.4797 402.5688 163.2816 403.0509 168.9268 403.5330 176.0620 404.0151 184.7435 404.4973 192.4725 404.9794 198.6337 405.4615 203.0017 405.9436 205.2734 406.4257 205.4444 406.9078 203.2316 407.3900 197.9280 407.8721 189.7812 408.3542 180.6290 408.8363 170.0701 409.3184 159.0314 409.8005 148.0066 410.2827 137.0180 410.7648 126.2423 411.2469 115.7220 411.7290 105.5359 412.2111 95.87872 412.6932 86.47528 413.1754 78.14423 413.6575 70.97247 414.1396 64.97809 414.6217 60.39575 415.1038 57.19080 415.5859 54.66638 416.0681 52.22363 416.5502 49.89709 417.0323 47.20099 417.5144 42.77765 417.9965 39.43652 418.4786 39.12451 418.9608 40.64435 419.4429 41.60327 419.9250 40.75183 420.4071 38.74164 420.8892 37.37219 421.3713 37.13611 421.8535 36.85107 422.3356 36.86304 422.8177 36.55847 423.2998 35.30072 423.7819 33.11365 424.2640 30.67627 424.7462 28.72052 425.2283 27.29236 425.7104 25.54004 426.1925 23.33374 426.6746 20.90729 427.1567 18.17810 427.6389 15.30609 428.1210 12.43939 428.6031 9.576355 429.0852 7.032837 429.5673 5.547302 430.0494 5.340942 430.5316 5.377136 431.0137 5.782715 431.4958 6.116211 431.9779 6.090820 432.4600 5.690308 432.9421 5.072754 433.4243 4.234863 433.9064 3.253967 434.3885 2.524475 434.8706 2.231567 435.3527 1.792175 435.8348 0.3842770 436.3170 1.358887 436.7991 2.263855 437.2812 1.501282 437.7633 0.5789790 438.2454 1.164063 438.7275 3.014099 439.2097 4.418701 439.6918 4.763062 440.1739 4.444092 440.6560 3.965515 441.1381 3.322388 441.6202 2.664795 442.1024 1.856018 442.5845 1.151367 443.0666 0.9093020 443.5487 1.138855 444.0308 1.497864 444.5129 1.725464 444.9951 1.851501 445.4772 2.170166 445.9593 2.840027 446.4414 3.483948 446.9235 4.256592 447.4056 4.853943 447.8878 4.683167 448.3699 3.559204 448.8520 2.089783 449.3341 1.214417 449.8162 1.215942 450.2983 1.034302 450.7805 0.3114620 451.2626 0.2396850 451.7447 4.7240999E-02 452.2268 0.6464840 452.7089 1.156128 453.1910 1.006531 453.6732 0.3524780 454.1553 0.1599120 454.6374 0.4363400 455.1195 0.7260130 455.6016 1.174988 456.0837 1.584290 456.5659 1.611450 457.0480 1.265076 457.5301 1.142639 458.0122 2.205017 458.4943 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