#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:16:53 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1056 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000504.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_1000504 loop_ _publ_author_name 'Bonazzi, P.' 'Mazzi, F.' _publ_section_title ; Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and hydrogen-bond model Sample: BS2, synthetic Note: U(1,2) for Sb1 and Sb3 changed to match symmetry constraints. ; _journal_name_full 'American Mineralogist' _journal_page_first 1494 _journal_page_last 1500 _journal_volume 81 _journal_year 1996 _chemical_compound_source R060263 _chemical_formula_sum 'Ni O18 Sb2' _chemical_name_mineral Bottinoite _space_group_IT_number 143 _symmetry_space_group_name_Hall 'P 3' _symmetry_space_group_name_H-M 'P 3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 16.060 _cell_length_b 16.060 _cell_length_c 9.792 _cell_volume 2187.223 _exptl_crystal_density_diffrn 2.688 _cod_original_formula_sum 'Sb2 Ni O18' _cod_database_code 9001785 _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 R060263.rod _rod_data_source.block 3500000 _rod_database.code 1000504 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 9001785 COD http://www.crystallography.net/cod/9001785.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 90.49219 0.0000000E+00 90.97430 0.2888070 91.45642 0.1860320 91.93854 0.7292560 92.42065 2.237007 92.90277 3.218840 93.38489 3.445292 93.86700 3.453753 94.34912 3.630865 94.83124 3.952944 95.31335 4.590498 95.79547 5.945477 96.27759 7.853536 96.75970 9.404442 97.24182 10.30401 97.72394 10.78290 98.20605 11.57182 98.68817 12.66928 99.17029 14.01214 99.65240 15.78979 100.1345 18.11011 100.6166 20.17295 101.0988 21.92676 101.5809 23.46839 102.0630 24.64703 102.5451 25.20849 103.0272 25.59046 103.5093 26.33421 103.9915 27.81876 104.4736 29.29834 104.9557 30.65932 105.4378 32.21459 105.9199 33.42986 106.4020 33.78780 106.8842 33.25899 107.3663 32.57669 107.8484 32.49550 108.3305 33.31429 108.8126 34.44174 109.2947 35.19289 109.7769 36.96378 110.2590 40.87040 110.7411 46.30380 111.2232 51.49000 111.7053 55.55740 112.1874 59.21919 112.6696 62.32334 113.1517 66.30247 113.6338 69.04448 114.1159 68.87897 114.5980 65.33894 115.0801 61.71985 115.5623 60.15134 116.0444 59.13886 116.5265 57.37759 117.0086 53.34828 117.4907 49.55347 117.9728 47.23528 118.4550 46.47504 118.9371 45.44331 119.4192 43.24616 119.9013 40.35493 120.3834 37.33944 120.8655 33.33535 121.3477 29.98212 121.8298 28.83959 122.3119 30.37570 122.7940 32.15209 123.2761 33.34903 123.7582 33.57010 124.2404 31.93432 124.7225 26.23870 125.2046 19.00797 125.6867 13.40151 126.1688 10.03174 126.6509 7.909607 127.1331 6.402321 127.6152 5.393806 128.0973 4.310452 128.5794 2.666415 129.0615 0.6517310 129.5436 1.300307 130.0258 3.139893 130.5079 4.828721 130.9900 6.280525 131.4721 7.502203 131.9542 8.543304 132.4363 9.565825 132.9185 10.51149 133.4006 10.94351 133.8827 10.52200 134.3648 9.549921 134.8469 9.024628 135.3290 9.046089 135.8112 9.064838 136.2933 8.714443 136.7754 8.026634 137.2575 6.371906 137.7396 3.318954 138.2217 1.010235 138.7039 5.645321 139.1860 10.78999 139.6681 15.92422 140.1502 20.33504 140.6323 23.77381 141.1144 27.10233 141.5966 30.90928 142.0787 35.59391 142.5608 38.65430 143.0429 39.39133 143.5250 38.90580 144.0071 39.72636 144.4893 42.41492 144.9714 45.45973 145.4535 47.99307 145.9356 49.11009 146.4177 51.70464 146.8998 56.60321 147.3820 63.11905 147.8641 68.70046 148.3462 73.35033 148.8283 77.64470 149.3104 82.36369 149.7925 87.77543 150.2747 93.23777 150.7568 98.65316 151.2389 104.0194 151.7210 109.3076 152.2031 115.6129 152.6852 121.1165 153.1674 124.7680 153.6495 123.8696 154.1316 123.8344 154.6137 126.0555 155.0958 130.6029 155.5779 133.9565 156.0601 134.8190 156.5422 134.7253 157.0243 134.9554 157.5064 135.6377 157.9885 136.7572 158.4706 138.3958 158.9528 140.5966 159.4349 142.9212 159.9170 145.4457 160.3991 147.9787 160.8812 150.3007 161.3633 152.2141 161.8455 154.0126 162.3276 155.4929 162.8097 156.2847 163.2918 158.3281 163.7739 162.9795 164.2560 168.9299 164.7382 172.6195 165.2203 175.9266 165.7024 178.6316 166.1845 179.9875 166.6666 179.5988 167.1487 178.9957 167.6309 178.9452 168.1130 179.3131 168.5951 179.7822 169.0772 180.2887 169.5593 180.7913 170.0414 181.3784 170.5236 182.3423 171.0057 182.7939 171.4878 181.7130 171.9699 179.5280 172.4520 177.5228 172.9341 176.8193 173.4163 176.5677 173.8984 175.7054 174.3805 173.7510 174.8626 171.5303 175.3447 169.6327 175.8268 168.0846 176.3090 167.0357 176.7911 167.2363 177.2732 167.8603 177.7553 167.4590 178.2374 165.1145 178.7195 162.2101 179.2017 160.7132 179.6838 160.5086 180.1659 160.2957 180.6480 158.7741 181.1301 156.4555 181.6122 154.5308 182.0944 153.2319 182.5765 152.5134 183.0586 152.7429 183.5407 153.8652 184.0228 154.7430 184.5049 153.9056 184.9871 151.8512 185.4692 150.2977 185.9513 150.0674 186.4334 150.5521 186.9155 150.2482 187.3976 149.0454 187.8798 147.8724 188.3619 147.9542 188.8440 149.1051 189.3261 149.8373 189.8082 149.3097 190.2903 148.0148 190.7725 147.9602 191.2546 149.4020 191.7367 151.1908 192.2188 151.9601 192.7009 151.7693 193.1830 151.6168 193.6652 152.1086 194.1473 153.0908 194.6294 153.1424 195.1115 152.1565 195.5936 150.9570 196.0757 150.4922 196.5579 150.6271 197.0400 151.1353 197.5221 152.4713 198.0042 154.4173 198.4863 154.0967 198.9684 150.9311 199.4506 146.7699 199.9327 144.1457 200.4148 143.0776 200.8969 143.1982 201.3790 145.1966 201.8611 149.1968 202.3433 150.6115 202.8254 148.8843 203.3075 145.4582 203.7896 142.5233 204.2717 140.0159 204.7538 138.3496 205.2360 137.9121 205.7181 138.8186 206.2002 139.5020 206.6823 139.8824 207.1644 140.0937 207.6465 140.3162 208.1287 140.4370 208.6108 140.8965 209.0929 142.0533 209.5750 144.1483 210.0571 145.7206 210.5392 146.5670 211.0214 146.9083 211.5035 147.2335 211.9856 147.4335 212.4677 147.9095 212.9498 148.9188 213.4319 150.5878 213.9140 152.4604 214.3962 154.5316 214.8783 156.7466 215.3604 159.0236 215.8425 161.5480 216.3246 163.4061 216.8067 164.2037 217.2889 163.7358 217.7710 163.6436 218.2531 164.0680 218.7352 164.7995 219.2173 165.2883 219.6994 165.1503 220.1816 165.5074 220.6637 167.0577 221.1458 170.4199 221.6279 173.1948 222.1100 175.1748 222.5921 176.6462 223.0743 178.5256 223.5564 181.1321 224.0385 183.5787 224.5206 185.2592 225.0027 185.7083 225.4848 186.8030 225.9670 188.6523 226.4491 191.1160 226.9312 193.9404 227.4133 197.2073 227.8954 200.6642 228.3775 204.1218 228.8597 207.7681 229.3418 211.0906 229.8239 213.8530 230.3060 216.3372 230.7881 219.3024 231.2702 223.3547 231.7524 227.0162 232.2345 229.4738 232.7166 230.1739 233.1987 231.0608 233.6808 232.0822 234.1629 233.2968 234.6451 235.1966 235.1272 239.1967 235.6093 241.7671 236.0914 241.0444 236.5735 235.0409 237.0556 230.4833 237.5378 228.4629 238.0199 227.6022 238.5020 224.3086 238.9841 217.5062 239.4662 209.8574 239.9483 202.4928 240.4305 195.9662 240.9126 188.5027 241.3947 179.6436 241.8768 169.9766 242.3589 160.9139 242.8410 152.4776 243.3232 144.5893 243.8053 137.2071 244.2874 130.0488 244.7695 124.0244 245.2516 119.1105 245.7337 115.2992 246.2159 112.7231 246.6980 112.1317 247.1801 111.6030 247.6622 110.2368 248.1443 107.3056 248.6264 105.6767 249.1086 105.8670 249.5907 107.1079 250.0728 107.8531 250.5549 108.0308 251.0370 107.8346 251.5191 107.3594 252.0013 106.6688 252.4834 105.5057 252.9655 104.1679 253.4476 102.1696 253.9297 98.38684 254.4118 91.87793 254.8940 85.39276 255.3761 80.12469 255.8582 76.68427 256.3403 71.87411 256.8224 65.31604 257.3046 57.68774 257.7867 50.07327 258.2688 42.07111 258.7509 34.84692 259.2330 29.05069 259.7151 24.98077 260.1973 20.39417 260.6794 15.10916 261.1615 9.572510 261.6436 4.478790 262.1257 0.2544860 262.6078 4.425415 263.0900 7.902466 263.5721 10.67197 264.0542 13.12024 264.5363 15.22873 265.0184 17.07196 265.5005 18.76883 265.9827 20.31479 266.4648 21.76392 266.9469 23.33301 267.4290 25.05716 267.9111 25.50180 268.3932 24.34924 268.8754 22.41714 269.3575 20.49139 269.8396 18.42245 270.3217 16.83044 270.8038 16.08160 271.2859 16.08414 271.7681 15.52530 272.2502 14.57791 272.7323 12.70972 273.2144 9.013062 273.6965 2.978516 274.1786 2.133667 274.6608 5.129272 275.1429 6.509521 275.6250 10.07367 276.1071 16.04895 276.5892 23.52411 277.0714 31.79492 277.5535 41.01050 278.0356 50.00732 278.5177 58.36536 278.9998 66.39880 279.4819 75.33484 279.9641 85.31122 280.4462 96.04346 280.9283 107.7339 281.4104 120.3290 281.8925 132.3190 282.3746 143.2988 282.8568 153.6581 283.3389 164.1920 283.8210 174.7918 284.3031 186.3877 284.7852 199.9388 285.2673 215.2329 285.7495 230.7203 286.2316 245.9615 286.7137 261.6196 287.1958 279.5482 287.6779 299.8087 288.1600 320.0645 288.6422 338.2979 289.1243 355.0969 289.6064 373.6186 290.0885 394.8557 290.5706 416.6772 291.0527 435.3469 291.5349 451.0546 292.0170 466.5870 292.4991 483.2618 292.9812 500.9789 293.4633 518.6592 293.9454 536.3160 294.4276 554.2181 294.9097 572.2115 295.3918 590.4814 295.8739 609.6907 296.3560 630.4062 296.8381 652.2095 297.3203 673.4370 297.8024 693.8632 298.2845 714.5547 298.7666 736.8286 299.2487 760.1471 299.7308 783.5819 300.2130 808.1323 300.6951 832.0391 301.1772 853.2466 301.6593 871.6946 302.1414 886.3577 302.6235 895.4776 303.1057 900.0857 303.5878 901.9894 304.0699 901.6927 304.5520 899.1531 305.0341 893.6992 305.5162 885.5865 305.9984 876.6772 306.4805 867.5021 306.9626 858.6043 307.4447 850.8908 307.9268 844.4776 308.4089 839.3115 308.8911 834.9906 309.3732 831.7149 309.8553 830.3533 310.3374 832.4495 310.8195 836.2183 311.3016 839.8339 311.7838 842.6619 312.2659 845.8151 312.7480 850.0494 313.2301 855.1411 313.7122 860.6010 314.1943 867.1711 314.6765 873.4956 315.1586 878.6434 315.6407 882.3829 316.1228 885.3066 316.6049 886.7512 317.0870 887.6632 317.5692 889.5596 318.0513 895.1167 318.5334 900.0408 319.0155 901.4280 319.4976 898.3688 319.9797 896.6033 320.4619 898.9608 320.9440 903.2463 321.4261 906.9563 321.9082 909.1453 322.3903 911.0454 322.8724 913.2465 323.3546 915.7936 323.8367 917.4890 324.3188 916.1989 324.8009 915.0565 325.2830 916.4458 325.7651 922.6053 326.2473 929.4318 326.7294 936.5388 327.2115 943.9461 327.6936 951.7849 328.1757 958.8558 328.6578 967.0996 329.1400 977.5323 329.6221 992.1428 330.1042 1006.169 330.5863 1019.577 331.0684 1032.523 331.5505 1045.099 332.0327 1057.066 332.5148 1068.712 332.9969 1080.433 333.4790 1092.627 333.9611 1103.136 334.4432 1112.131 334.9254 1119.329 335.4075 1124.251 335.8896 1127.139 336.3717 1127.328 336.8538 1124.363 337.3359 1118.053 337.8180 1110.709 338.3001 1102.541 338.7823 1093.028 339.2644 1082.220 339.7465 1070.631 340.2286 1055.109 340.7107 1033.933 341.1928 1007.825 341.6750 984.5533 342.1571 964.4877 342.6392 944.5741 343.1213 921.3199 343.6034 894.8467 344.0855 869.8510 344.5677 847.7008 345.0498 827.0994 345.5319 805.4202 346.0140 782.6251 346.4961 759.8809 346.9782 737.7304 347.4604 716.1052 347.9425 695.8874 348.4246 677.1613 348.9067 659.2433 349.3888 640.8553 349.8709 622.2004 350.3531 604.3493 350.8352 588.2839 351.3173 573.3712 351.7994 557.8860 352.2815 541.7550 352.7636 526.2274 353.2458 513.2406 353.7279 501.7478 354.2100 489.4465 354.6921 473.7318 355.1742 458.0016 355.6563 446.3849 356.1385 438.5660 356.6206 430.7520 357.1027 420.9496 357.5848 409.4927 358.0669 396.3616 358.5490 379.9559 359.0312 364.3212 359.5133 352.3801 359.9954 343.3107 360.4775 334.3825 360.9596 324.3696 361.4417 314.0059 361.9239 303.5131 362.4060 292.6134 362.8881 282.5263 363.3702 274.4483 363.8523 267.3307 364.3344 259.5667 364.8166 249.6912 365.2987 239.9258 365.7808 231.4633 366.2629 224.4349 366.7450 217.2661 367.2271 209.7545 367.7093 201.9919 368.1914 194.0667 368.6735 185.5652 369.1556 177.3549 369.6377 169.8620 370.1198 162.9183 370.6020 155.7386 371.0841 147.8444 371.5662 140.1405 372.0483 133.3047 372.5304 128.3809 373.0125 122.1773 373.4947 113.9880 373.9768 104.7499 374.4589 96.52905 374.9410 89.41339 375.4231 83.11407 375.9052 77.50800 376.3874 72.59808 376.8695 68.34833 377.3516 65.00537 377.8337 61.80267 378.3158 57.45404 378.7979 51.74377 379.2801 46.49878 379.7622 42.28955 380.2443 38.88519 380.7264 34.86499 381.2085 30.12213 381.6906 25.73730 382.1728 22.88397 382.6549 21.31439 383.1370 19.63202 383.6191 17.46344 384.1012 15.07343 384.5833 13.01587 385.0655 11.26508 385.5476 9.285583 386.0297 6.234009 386.5118 2.792664 386.9939 5.9264999E-02 387.4760 1.880859 387.9582 3.085327 388.4403 3.056152 388.9224 2.331360 389.4045 2.068542 389.8866 3.228943 390.3687 4.765625 390.8509 5.842712 391.3330 6.517944 391.8151 7.007568 392.2972 7.309875 392.7793 7.450745 393.2614 7.470886 393.7436 7.199890 394.2257 7.053711 394.7078 7.504333 395.1899 8.292542 395.6720 8.614288 396.1541 7.745911 396.6363 6.618561 397.1184 5.735077 397.6005 5.304565 398.0826 4.775726 398.5647 4.194580 399.0468 3.387634 399.5290 2.204559 400.0111 8.2001001E-02 400.4932 1.913300 400.9753 2.915405 401.4574 3.127930 401.9395 3.655334 402.4217 4.589264 402.9038 5.738037 403.3859 6.866211 403.8680 7.636292 404.3501 9.116058 404.8322 11.75052 405.3144 14.93286 405.7965 16.83475 406.2786 17.01144 406.7607 17.52609 407.2428 19.55243 407.7249 23.15143 408.2071 25.82553 408.6892 27.37396 409.1713 28.57697 409.6534 30.65732 410.1355 33.53745 410.6176 35.65500 411.0998 36.21771 411.5819 35.93762 412.0640 36.72522 412.5461 38.54456 413.0282 40.11099 413.5103 39.97534 413.9925 38.95215 414.4746 38.78076 414.9567 39.83521 415.4388 41.21021 415.9209 42.11694 416.4030 42.66150 416.8852 43.00589 417.3673 43.63312 417.8494 43.83252 418.3315 42.70297 418.8136 40.20929 419.2957 37.91422 419.7779 36.71841 420.2600 36.10767 420.7421 35.60687 421.2242 35.32919 421.7063 34.92554 422.1884 34.29150 422.6706 33.45767 423.1527 32.48520 423.6348 31.03909 424.1169 29.80493 424.5990 29.20071 425.0811 29.88507 425.5633 29.76605 426.0454 27.98779 426.5275 25.71146 427.0096 24.42313 427.4917 24.89407 427.9738 25.21042 428.4560 25.01700 428.9381 24.31915 429.4202 23.24707 429.9023 21.51944 430.3844 19.94879 430.8665 19.24329 431.3487 19.56146 431.8308 19.74969 432.3129 19.69351 432.7950 19.46869 433.2771 19.17181 433.7592 18.79431 434.2414 18.53552 434.7235 18.66660 435.2056 19.01132 435.6877 18.73154 436.1698 17.77768 436.6519 16.79422 437.1341 16.55545 437.6162 16.80542 438.0983 16.88623 438.5804 16.64902 439.0625 16.13223 439.5446 14.90393 440.0268 13.29761 440.5089 12.52557 440.9910 14.61392 441.4731 17.08237 441.9552 17.51990 442.4373 15.31882 442.9195 12.93262 443.4016 11.35196 443.8837 10.37387 444.3658 9.751587 444.8479 9.921051 445.3300 9.902435 445.8122 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