#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:14 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1168 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000587.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_1000587 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 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 R060263.rod _rod_data_source.block 3500000 _rod_database.code 1000587 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 91.53320 0.0000000E+00 92.01532 1.189697 92.49744 0.1173250 92.97955 4.294800 93.46167 10.38095 93.94379 13.87083 94.42590 15.95940 94.90802 17.23816 95.39014 17.78105 95.87225 17.52036 96.35437 16.88271 96.83649 15.91299 97.31860 14.99927 97.80072 14.48065 98.28284 14.13437 98.76495 14.02834 99.24707 14.93945 99.72919 17.69875 100.2113 20.36101 100.6934 23.03743 101.1755 25.36287 101.6577 26.57246 102.1398 25.91209 102.6219 23.07959 103.1040 19.95140 103.5861 16.17229 104.0682 12.38188 104.5504 8.606262 105.0325 4.968155 105.5146 1.907578 105.9967 0.1197660 106.4788 1.3890000E-03 106.9609 0.2518160 107.4431 0.8916780 107.9252 1.881866 108.4073 3.037170 108.8894 4.221054 109.3715 5.710800 109.8536 7.978790 110.3358 10.97969 110.8179 14.47250 111.3000 18.61519 111.7821 23.41913 112.2642 28.13252 112.7463 32.41994 113.2285 36.32306 113.7106 40.10274 114.1927 44.10942 114.6748 47.46448 115.1569 48.45413 115.6390 45.88022 116.1212 43.77341 116.6033 43.82707 117.0854 44.70528 117.5675 44.97704 118.0496 43.88844 118.5317 41.86021 119.0139 40.79805 119.4960 41.72299 119.9781 42.61000 120.4602 43.04652 120.9423 43.33075 121.4244 43.81276 121.9066 44.79080 122.3887 46.32285 122.8708 47.18024 123.3529 47.36691 123.8350 48.19994 124.3171 49.50307 124.7993 51.51012 125.2814 53.25366 125.7635 53.49265 126.2456 51.73254 126.7277 50.00323 127.2098 48.63542 127.6920 47.41139 128.1741 46.02031 128.6562 43.82994 129.1383 40.86128 129.6204 37.42114 130.1025 33.72866 130.5847 30.27826 131.0668 27.18288 131.5489 24.28046 132.0310 21.40072 132.5131 18.45451 132.9952 15.96652 133.4774 14.21339 133.9595 13.17723 134.4416 12.66124 134.9237 12.70113 135.4058 13.45673 135.8879 13.71996 136.3701 12.44948 136.8522 10.99731 137.3343 10.07644 137.8164 9.740303 138.2985 9.933784 138.7806 10.53866 139.2628 11.82815 139.7449 13.05585 140.2270 14.22637 140.7091 15.22231 141.1912 15.88461 141.6733 16.12037 142.1555 16.11141 142.6376 16.50551 143.1197 18.04765 143.6018 19.17960 144.0839 19.72178 144.5660 19.74595 145.0482 19.35466 145.5303 18.58158 146.0124 17.46053 146.4945 16.22434 146.9766 14.19431 147.4587 12.72171 147.9409 13.08511 148.4230 14.81805 148.9051 15.75074 149.3872 14.53067 149.8693 11.06747 150.3514 8.391785 150.8336 6.983498 151.3157 6.141380 151.7978 5.245712 152.2799 4.243080 152.7620 3.420265 153.2441 3.520218 153.7263 3.940117 154.2084 3.527687 154.6905 0.9881590 155.1726 2.507065 155.6547 4.237465 156.1368 3.400925 156.6190 2.137650 157.1011 1.530205 157.5832 1.406067 158.0653 1.452583 158.5474 1.546791 159.0295 1.675323 159.5117 1.649384 159.9938 1.297035 160.4759 0.9513400 160.9580 0.7048420 161.4401 0.5616680 161.9222 0.4954530 162.4044 0.4587400 162.8865 0.4177550 163.3686 0.6498030 163.8507 1.757736 164.3328 2.614182 164.8149 2.646568 165.2971 1.875145 165.7792 0.6882100 166.2613 0.5248490 166.7434 1.951271 167.2255 2.752174 167.7076 2.662758 168.1898 2.228127 168.6719 1.716827 169.1540 1.214767 169.6361 0.8136830 170.1182 0.6264040 170.6003 0.6315160 171.0825 0.9981690 171.5646 2.138840 172.0467 3.492470 172.5288 4.406372 173.0109 4.679588 173.4930 4.590660 173.9752 4.510056 174.4573 4.412560 174.9394 4.418396 175.4215 4.635826 175.9036 4.980675 176.3857 5.228592 176.8679 5.226921 177.3500 5.255661 177.8321 5.800453 178.3142 6.933136 178.7963 7.827881 179.2784 7.619499 179.7606 6.503067 180.2427 6.189835 180.7248 7.982468 181.2069 10.00266 181.6890 10.34213 182.1711 8.802513 182.6533 7.151588 183.1354 7.320396 183.6175 9.593956 184.0996 11.43085 184.5817 11.77438 185.0638 11.78790 185.5460 12.13110 186.0281 12.94253 186.5102 13.89531 186.9923 14.37391 187.4744 13.85966 187.9565 14.31612 188.4387 16.93648 188.9208 19.90701 189.4029 21.88344 189.8850 22.47590 190.3671 22.26583 190.8492 22.31921 191.3314 22.55933 191.8135 23.28543 192.2956 24.88169 192.7777 26.72429 193.2598 28.29181 193.7419 29.36815 194.2241 30.06714 194.7062 30.67336 195.1883 30.92224 195.6704 31.41653 196.1525 32.34885 196.6346 33.48272 197.1168 34.59702 197.5989 35.59827 198.0810 36.44070 198.5631 36.97140 199.0452 36.91668 199.5273 36.93130 200.0095 37.11886 200.4916 37.44133 200.9737 37.84111 201.4558 38.29205 201.9379 38.82224 202.4200 39.54977 202.9022 40.64725 203.3843 41.49743 203.8664 41.70430 204.3485 41.52940 204.8306 41.59621 205.3127 42.19146 205.7949 43.12272 206.2770 43.95856 206.7591 44.64355 207.2412 45.39301 207.7233 46.46076 208.2054 47.73533 208.6876 48.62852 209.1697 48.62555 209.6518 48.31870 210.1339 48.57485 210.6160 49.50719 211.0981 50.69019 211.5803 51.94587 212.0624 53.29193 212.5445 54.29982 213.0266 54.49979 213.5087 54.24623 213.9908 53.87133 214.4730 53.43797 214.9551 53.28477 215.4372 54.06017 215.9193 56.00946 216.4014 57.30820 216.8836 56.81889 217.3657 55.82433 217.8478 55.09889 218.3299 54.82182 218.8120 54.82591 219.2941 54.89062 219.7763 54.98423 220.2584 55.22636 220.7405 55.75462 221.2226 56.34272 221.7047 56.87819 222.1868 57.34576 222.6690 57.64410 223.1511 57.49599 223.6332 56.55937 224.1153 56.05293 224.5974 56.16460 225.0795 56.56919 225.5617 57.11195 226.0438 57.72354 226.5259 58.31034 227.0080 58.67859 227.4901 58.53668 227.9722 58.73859 228.4544 59.49729 228.9365 60.46762 229.4186 61.25246 229.9007 61.77541 230.3828 62.43987 230.8649 64.03908 231.3471 68.03466 231.8292 70.54502 232.3113 70.93312 232.7934 70.35638 233.2755 69.53658 233.7576 68.74021 234.2398 68.12354 234.7219 67.98290 235.2040 68.92380 235.6861 69.23965 236.1682 68.78502 236.6503 67.81158 237.1325 66.45950 237.6146 64.77573 238.0967 62.87234 238.5788 60.93750 239.0609 59.08494 239.5430 56.86138 240.0252 53.89011 240.5073 50.70193 240.9894 47.88144 241.4715 45.56911 241.9536 43.47743 242.4357 41.16156 242.9179 38.49876 243.4000 36.21530 243.8821 34.67022 244.3642 33.41425 244.8463 31.95384 245.3284 30.17675 245.8106 28.29404 246.2927 26.38562 246.7748 24.41161 247.2569 23.22012 247.7390 23.77979 248.2211 24.81392 248.7033 24.61694 249.1854 22.81915 249.6675 20.72147 250.1496 19.68813 250.6317 19.55161 251.1138 19.32644 251.5960 18.70490 252.0781 17.93118 252.5602 17.37193 253.0423 17.10851 253.5244 16.79548 254.0065 16.38805 254.4887 15.74451 254.9708 14.26715 255.4529 10.74515 255.9350 6.731232 256.4171 4.654068 256.8992 4.934601 257.3813 5.536545 257.8635 5.102203 258.3456 3.990211 258.8277 2.674355 259.3098 0.9880370 259.7919 0.6491550 260.2740 1.468697 260.7562 1.258888 261.2383 1.150574 261.7204 2.043991 262.2025 3.367516 262.6846 4.434120 263.1667 4.968010 263.6489 5.261070 264.1310 5.767525 264.6131 6.570152 265.0952 7.226723 265.5773 7.475220 266.0594 7.497124 266.5416 7.449791 267.0237 7.395737 267.5058 7.225426 267.9879 6.716240 268.4700 5.776680 268.9521 4.925385 269.4343 4.713951 269.9164 4.458023 270.3985 3.498871 270.8806 1.628700 271.3627 0.4740220 271.8448 1.844246 272.3270 2.275520 272.8091 3.090714 273.2912 4.643845 273.7733 6.678581 274.2554 9.206459 274.7375 12.22285 275.2197 15.39051 275.7018 18.28067 276.1839 20.77695 276.6660 23.66790 277.1481 27.14835 277.6302 31.01527 278.1124 35.40034 278.5945 40.21352 279.0766 44.88756 279.5587 48.72587 280.0408 51.61066 280.5229 54.82768 281.0051 58.63011 281.4872 62.61588 281.9693 66.74137 282.4514 70.92438 282.9335 75.00215 283.4156 78.63059 283.8978 81.78302 284.3799 85.76325 284.8620 91.13236 285.3441 96.85127 285.8262 102.7681 286.3083 108.7531 286.7905 114.5992 287.2726 120.0583 287.7547 125.2100 288.2368 130.7734 288.7189 137.5966 289.2010 143.7974 289.6832 148.2659 290.1653 151.8963 290.6474 156.0905 291.1295 161.6697 291.6116 168.3105 292.0938 174.6824 292.5759 180.6064 293.0580 186.4605 293.5401 192.3744 294.0222 198.2540 294.5043 203.9319 294.9865 209.3346 295.4686 214.5639 295.9507 219.8164 296.4328 224.8322 296.9149 230.3773 297.3970 237.3871 297.8792 244.4102 298.3613 249.9594 298.8434 253.6605 299.3255 256.5326 299.8076 260.4115 300.2897 266.2955 300.7719 270.8734 301.2540 273.8915 301.7361 275.8745 302.2182 276.9743 302.7003 277.3034 303.1824 277.1666 303.6646 277.0008 304.1467 277.0322 304.6288 276.1606 305.1109 273.5213 305.5930 270.7849 306.0751 268.8058 306.5573 267.4966 307.0394 266.1962 307.5215 264.2162 308.0036 261.4514 308.4857 259.4142 308.9678 258.6057 309.4500 258.0650 309.9321 257.6619 310.4142 257.3169 310.8963 256.9186 311.3784 256.3594 311.8605 255.6950 312.3427 255.3688 312.8248 255.5257 313.3069 255.8985 313.7890 256.2657 314.2711 256.8634 314.7532 258.1139 315.2354 260.2470 315.7175 262.9043 316.1996 264.9886 316.6817 265.9371 317.1638 267.1945 317.6459 269.0706 318.1281 271.1713 318.6102 273.0141 319.0923 274.4673 319.5744 275.9910 320.0565 278.4981 320.5386 282.5948 321.0208 286.3454 321.5029 289.2491 321.9850 292.1496 322.4671 295.6447 322.9492 299.7749 323.4313 304.0849 323.9135 308.0624 324.3956 311.5524 324.8777 315.5045 325.3598 319.9517 325.8419 324.8675 326.3240 330.2343 326.8062 336.1060 327.2883 342.6832 327.7704 350.3389 328.2525 359.0029 328.7346 367.1236 329.2167 374.2807 329.6989 381.2852 330.1810 388.1338 330.6631 395.0218 331.1452 402.3781 331.6273 410.5821 332.1094 418.9423 332.5916 425.1682 333.0737 427.9409 333.5558 430.7368 334.0379 435.0114 334.5200 439.1533 335.0021 441.6354 335.4843 441.9933 335.9664 440.8472 336.4485 439.0917 336.9306 436.7114 337.4127 433.5903 337.8948 429.5862 338.3770 424.9939 338.8591 420.1705 339.3412 414.9973 339.8233 408.8840 340.3055 400.9455 340.7876 391.0327 341.2697 381.1769 341.7518 370.7790 342.2339 361.1425 342.7160 353.4188 343.1982 346.8979 343.6803 339.7812 344.1624 330.5613 344.6445 319.7744 345.1266 310.2451 345.6087 302.5164 346.0909 295.2736 346.5730 288.0075 347.0551 280.8703 347.5372 274.0696 348.0193 267.5862 348.5014 261.5639 348.9836 256.3297 349.4657 252.2155 349.9478 247.8562 350.4299 242.5181 350.9120 237.0188 351.3941 231.9617 351.8763 227.4662 352.3584 223.2291 352.8405 218.8089 353.3226 214.1600 353.8047 210.3959 354.2868 208.4800 354.7690 206.6577 355.2511 203.7236 355.7332 199.8567 356.2153 196.0044 356.6974 192.7267 357.1795 189.9458 357.6617 187.3943 358.1438 185.1788 358.6259 183.0033 359.1080 180.7341 359.5901 178.4012 360.0722 176.0551 360.5544 173.8465 361.0365 171.4844 361.5186 168.4177 362.0007 164.5780 362.4828 160.6629 362.9649 156.7333 363.4471 152.9987 363.9292 149.7685 364.4113 147.1838 364.8934 144.5796 365.3755 141.3581 365.8576 137.6329 366.3398 134.0282 366.8219 130.6628 367.3040 127.4583 367.7861 124.5483 368.2682 121.8801 368.7503 118.6374 369.2325 114.1601 369.7146 108.9846 370.1967 103.9676 370.6788 99.15858 371.1609 94.61172 371.6430 90.51630 372.1252 86.72061 372.6073 82.84459 373.0894 78.94000 373.5715 74.88425 374.0536 70.41936 374.5357 65.66444 375.0179 61.24759 375.5000 57.67313 375.9821 54.53581 376.4642 50.69414 376.9463 45.67751 377.4284 41.07019 377.9106 37.54156 378.3927 34.80750 378.8748 32.45166 379.3569 30.38857 379.8390 28.51168 380.3211 26.74535 380.8033 25.16619 381.2854 23.26186 381.7675 20.56902 382.2496 17.90646 382.7317 16.05159 383.2138 14.94072 383.6960 13.73418 384.1781 11.68842 384.6602 8.948471 385.1423 7.280319 385.6244 7.945229 386.1065 8.131035 386.5887 6.184395 387.0708 3.206177 387.5529 1.161728 388.0350 0.9331970 388.5171 1.832031 388.9992 2.364914 389.4814 2.602432 389.9635 2.265045 390.4456 0.5928730 390.9277 1.168457 391.4098 1.801888 391.8919 1.259941 392.3741 0.6011120 392.8562 0.9987720 393.3383 2.712105 393.8204 3.651749 394.3025 3.178680 394.7846 2.700813 395.2668 2.769592 395.7489 3.157318 396.2310 3.362015 396.7131 3.070679 397.1952 2.447639 397.6773 2.063103 398.1595 2.093437 398.6416 2.081505 399.1237 1.834236 399.6058 1.609650 400.0879 1.803047 400.5700 2.427307 401.0522 2.869263 401.5343 2.081779 402.0164 0.3236770 402.4985 1.640854 402.9806 0.2536390 403.4627 0.9175420 403.9449 0.3610230 404.4270 1.455605 404.9091 3.177940 405.3912 3.957016 405.8733 4.070068 406.3554 4.299927 406.8376 4.557182 407.3197 4.968475 407.8018 5.924667 408.2839 6.898926 408.7660 7.310974 409.2481 7.001442 409.7303 6.515968 410.2124 6.329300 410.6945 6.386932 411.1766 6.521400 411.6587 6.728584 412.1408 7.013687 412.6230 7.438339 413.1051 7.951866 413.5872 8.263451 414.0693 8.086998 414.5514 7.728981 415.0335 7.697403 415.5157 8.037056 415.9978 8.388107 416.4799 8.512505 416.9620 8.468819 417.4441 8.477432 417.9262 8.768471 418.4084 8.916389 418.8905 8.465858 419.3726 7.617279 419.8547 6.997223 420.3368 6.858917 420.8189 6.992256 421.3011 7.126381 421.7832 7.351295 422.2653 7.204544 422.7474 6.164452 423.2295 5.051056 423.7116 4.603127 424.1938 4.838264 424.6759 5.324890 425.1580 5.790756 425.6401 6.216667 426.1222 6.240562 426.6043 5.755600 427.0865 5.060722 427.5686 3.826302 428.0507 2.547813 428.5328 1.993317 429.0149 2.442184 429.4970 3.379738 429.9792 3.906166 430.4613 3.829430 430.9434 3.741463 431.4255 3.890930 431.9076 3.820053 432.3897 2.965614 432.8719 1.592781 433.3540 0.5628660 433.8361 0.5990680 434.3182 1.558594 434.8003 2.456047 435.2824 3.529350 435.7646 4.130737 436.2467 3.572601 436.7288 2.771912 437.2109 2.915825 437.6930 4.389938 438.1751 5.991325 438.6573 6.023155 439.1394 4.347031 439.6215 2.988358 440.1036 2.046600 440.5857 1.714256 441.0678 2.570030 441.5500 4.207832 442.0321 5.134682 442.5142 4.028831 442.9963 1.964027 443.4784 0.9502640 443.9605 1.103851 444.4427 1.407310 444.9248 1.409348 445.4069 1.228996 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