#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:08:42 +0300 (Thu, 24 May 2018) $ #$Revision: 878 $ #$URL: svn://172.16.1.111/rod/cif/2/20/00/2200006.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200006 loop_ _publ_author_name 'Andrade, Marcelo B.' 'Doell, Donald' 'Downs, Robert T.' 'Yang, Hexiong' _publ_section_title ; Redetermination of katayamalite, KLi~3~Ca~7~Ti~2~(SiO~3~)~12~(OH)~2~ ; _journal_coeditor_code WM2749 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 41 _journal_paper_doi 10.1107/S1600536813016620 _journal_volume 69 _journal_year 2013 _chemical_compound_source R120164 _chemical_formula_iupac 'K Li3 Ca7 Ti2 (Si O3)12 (O H)2' _chemical_formula_moiety '2(O18 Si6 Ti), 2(H O), 7(Ca), K, 3(Li)' _chemical_formula_structural 'K Li3 Ca7 Ti2 (Si O3)12 (O H)2' _chemical_formula_sum 'Ca7 H2 K Li3 O38 Si12 Ti2' _chemical_formula_weight 1383.38 _chemical_name_common ' katayamalite' _chemical_name_systematic ; Potassium trilithium heptacalcium dititanium dodecasilicate dihydroxide ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 112.396(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.9093(10) _cell_length_b 9.7287(5) _cell_length_c 20.9019(12) _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 R120164.rod _rod_data_source.block 3500000 _rod_database.code 2200006 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 2238282 COD http://www.crystallography.net/cod/2238282.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 190.1240 0.0000000E+00 190.6061 0.3588260 191.0883 6.672241 191.5704 18.65472 192.0525 34.01929 192.5346 47.97681 193.0167 58.76447 193.4988 66.70129 193.9810 71.82471 194.4631 73.28259 194.9452 73.43225 195.4273 69.09998 195.9094 60.37805 196.3915 51.87903 196.8737 44.40771 197.3558 37.77698 197.8379 31.11963 198.3200 24.25244 198.8021 18.16626 199.2842 13.64661 199.7664 10.64209 200.2485 9.204956 200.7306 9.539795 201.2127 11.43823 201.6948 13.88599 202.1769 16.94617 202.6591 20.40686 203.1412 24.04578 203.6233 27.89258 204.1054 31.88367 204.5875 36.02112 205.0696 40.28516 205.5518 44.63147 206.0339 49.15808 206.5160 53.51086 206.9981 57.16943 207.4802 59.85229 207.9623 62.82056 208.4445 65.95154 208.9266 69.32825 209.4087 75.01819 209.8908 83.12903 210.3729 93.27686 210.8550 105.2006 211.3372 118.8839 211.8193 133.8717 212.3014 150.0626 212.7835 167.3015 213.2656 186.5758 213.7477 209.3854 214.2299 232.2096 214.7120 250.4246 215.1941 263.0350 215.6762 274.4125 216.1583 286.3562 216.6404 299.0333 217.1226 307.8013 217.6047 313.6460 218.0868 314.5194 218.5689 307.3365 219.0510 289.6007 219.5331 269.5109 220.0153 248.3912 220.4974 226.0094 220.9795 204.3309 221.4616 182.8896 221.9437 162.4500 222.4258 143.3728 222.9080 125.2716 223.3901 109.6276 223.8722 97.24512 224.3543 88.11902 224.8364 80.74939 225.3185 74.99060 225.8007 71.13745 226.2828 69.72461 226.7649 71.57324 227.2470 74.20874 227.7291 77.21411 228.2112 80.79419 228.6934 83.35718 229.1755 84.84802 229.6576 85.37732 230.1397 85.14246 230.6218 84.42896 231.1039 82.45947 231.5861 79.30896 232.0682 75.14880 232.5503 68.38953 233.0324 57.99097 233.5145 45.99707 233.9966 34.48596 234.4788 22.48254 234.9609 12.89246 235.4430 6.775146 235.9251 4.542969 236.4072 2.772705 236.8893 1.051025 237.3715 0.1021730 237.8536 0.9506840 238.3357 4.444946 238.8178 8.189209 239.2999 11.41211 239.7820 13.85388 240.2642 17.55017 240.7463 23.19299 241.2284 29.46631 241.7105 34.71887 242.1926 38.30872 242.6747 41.99268 243.1569 46.30151 243.6390 51.40027 244.1211 55.71497 244.6032 58.79626 245.0853 61.52026 245.5674 64.96375 246.0496 69.65479 246.5317 74.11011 247.0138 77.84167 247.4959 80.73950 247.9780 83.60010 248.4601 87.14429 248.9423 91.80933 249.4244 98.16223 249.9065 106.6915 250.3886 115.9791 250.8707 125.8909 251.3528 136.3668 251.8350 147.0291 252.3171 157.7693 252.7992 168.6672 253.2813 179.9860 253.7634 192.3126 254.2455 203.5146 254.7277 213.1628 255.2098 221.2660 255.6919 228.3046 256.1740 234.9053 256.6561 239.6239 257.1382 241.1171 257.6204 239.3873 258.1025 234.3903 258.5846 225.7463 259.0667 213.5630 259.5488 200.2953 260.0309 185.6987 260.5131 170.5455 260.9952 155.5614 261.4773 140.0891 261.9594 126.5391 262.4415 115.5958 262.9236 107.0026 263.4058 99.34570 263.8879 92.46948 264.3700 86.65234 264.8521 82.04974 265.3342 78.97491 265.8163 76.36542 266.2985 74.28137 266.7806 72.68225 267.2627 71.31488 267.7448 70.41479 268.2269 69.01868 268.7090 65.99493 269.1912 60.56757 269.6733 56.65320 270.1554 55.14423 270.6375 55.46680 271.1196 55.51221 271.6017 54.77643 272.0839 54.19519 272.5660 54.51953 273.0481 55.88080 273.5302 58.13782 274.0123 61.43103 274.4944 65.40491 274.9766 69.08002 275.4587 72.45691 275.9408 75.77106 276.4229 79.48706 276.9050 83.75720 277.3871 85.69495 277.8693 84.56964 278.3514 81.75299 278.8335 80.33789 279.3156 80.57062 279.7977 80.86420 280.2798 80.54688 280.7620 79.65393 281.2441 77.39563 281.7262 73.25262 282.2083 68.65704 282.6904 66.07764 283.1725 65.58154 283.6547 66.44312 284.1368 68.82043 284.6189 72.54449 285.1010 75.62054 285.5831 77.82416 286.0652 79.85315 286.5474 82.99530 287.0295 87.22076 287.5116 90.93286 287.9937 93.12103 288.4758 94.09583 288.9579 95.68707 289.4401 98.01379 289.9222 100.4058 290.4043 102.0960 290.8864 103.1252 291.3685 103.7843 291.8506 103.8833 292.3328 103.7281 292.8149 104.3563 293.2970 105.8164 293.7791 107.4420 294.2612 108.6640 294.7433 109.5037 295.2255 110.0062 295.7076 110.0607 296.1897 109.8618 296.6718 109.8113 297.1539 109.9073 297.6360 109.9978 298.1182 110.0686 298.6003 110.0438 299.0824 109.6803 299.5645 108.7292 300.0466 107.6056 300.5287 107.2913 301.0109 107.6003 301.4930 107.1337 301.9751 104.8476 302.4572 101.1207 302.9393 96.67932 303.4214 91.70129 303.9036 85.91858 304.3857 78.46118 304.8678 69.79620 305.3499 61.43152 305.8320 54.33557 306.3141 48.12219 306.7963 42.55878 307.2784 37.66663 307.7605 33.02100 308.2426 27.94714 308.7247 22.79059 309.2068 18.38824 309.6890 15.53455 310.1711 13.37292 310.6532 11.17249 311.1353 8.778564 311.6174 6.681274 312.0995 5.390198 312.5817 4.596313 313.0638 3.778503 313.5459 2.480225 314.0280 1.258118 314.5101 0.5604250 314.9922 0.4654540 315.4744 0.2869260 315.9565 0.6769410 316.4386 1.744446 316.9207 2.122253 317.4028 0.6404420 317.8849 0.7558590 318.3671 1.126770 318.8492 0.5184330 319.3313 9.1858000E-02 319.8134 0.2593380 320.2955 0.7493900 320.7776 1.346069 321.2598 2.529968 321.7419 3.231445 322.2240 3.196350 322.7061 2.450562 323.1882 1.184448 323.6703 1.353516 324.1525 3.892395 324.6346 5.699890 325.1167 6.300842 325.5988 6.753052 326.0809 6.856506 326.5630 6.841187 327.0452 7.347595 327.5273 10.10278 328.0094 11.89502 328.4915 11.24689 328.9736 6.048706 329.4557 3.112793 329.9379 3.694031 330.4200 6.146912 330.9021 7.820740 331.3842 8.158569 331.8663 8.524780 332.3484 9.605713 332.8306 11.75763 333.3127 12.11908 333.7948 9.856750 334.2769 6.553101 334.7590 3.898132 335.2411 1.918213 335.7233 0.5155030 336.2054 2.9297000E-02 336.6875 0.1684570 337.1696 0.7478640 337.6517 3.233215 338.1339 5.990906 338.6160 7.696228 339.0981 7.950928 339.5802 9.413940 340.0623 13.11847 340.5444 17.98517 341.0266 19.77502 341.5087 17.90265 341.9908 15.81982 342.4729 15.69238 342.9550 17.50079 343.4371 19.52423 343.9193 21.50409 344.4014 23.82196 344.8835 27.10144 345.3656 31.34100 345.8477 36.36530 346.3298 42.29572 346.8120 49.02582 347.2941 55.67450 347.7762 62.19012 348.2583 69.19995 348.7404 77.50690 349.2225 86.99951 349.7047 97.18896 350.1868 108.1079 350.6689 119.4638 351.1510 130.9763 351.6331 142.5936 352.1152 154.2275 352.5974 165.5442 353.0795 176.8507 353.5616 188.7138 354.0437 201.3009 354.5258 214.4287 355.0079 227.8132 355.4901 241.5795 355.9722 256.5042 356.4543 274.1359 356.9364 292.6425 357.4185 310.1959 357.9006 326.0032 358.3828 342.0331 358.8649 359.7209 359.3470 378.6315 359.8291 398.0150 360.3112 417.6859 360.7933 437.6035 361.2755 457.2136 361.7576 476.0228 362.2397 497.7722 362.7218 524.4257 363.2039 554.5573 363.6860 586.5758 364.1682 620.7323 364.6503 656.3479 365.1324 692.5106 365.6145 729.5092 366.0966 767.6957 366.5787 807.0905 367.0609 847.7172 367.5430 889.5900 368.0251 936.6808 368.5072 980.6467 368.9893 1018.993 369.4714 1053.303 369.9536 1087.656 370.4357 1123.382 370.9178 1157.906 371.3999 1189.899 371.8820 1219.252 372.3641 1247.140 372.8463 1274.394 373.3284 1299.331 373.8105 1319.549 374.2926 1334.302 374.7747 1346.383 375.2568 1356.756 375.7390 1365.311 376.2211 1370.359 376.7032 1371.867 377.1853 1370.036 377.6674 1365.259 378.1495 1357.595 378.6317 1345.821 379.1138 1329.807 379.5959 1309.492 380.0780 1283.773 380.5601 1252.613 381.0422 1217.522 381.5244 1178.647 382.0065 1136.178 382.4886 1092.988 382.9707 1048.803 383.4528 1004.849 383.9349 960.6414 384.4171 916.8420 384.8992 877.2400 385.3813 843.6311 385.8634 814.7144 386.3455 788.0980 386.8276 764.1553 387.3098 741.7437 387.7919 720.0150 388.2740 698.5507 388.7561 677.1345 389.2382 656.9079 389.7203 635.3604 390.2025 609.7584 390.6846 580.8271 391.1667 551.7551 391.6488 524.1346 392.1309 497.7966 392.6130 472.3263 393.0952 447.6819 393.5773 424.4152 394.0594 402.1706 394.5415 381.6558 395.0236 364.3248 395.5057 351.3993 395.9879 341.1637 396.4700 333.2673 396.9521 327.8770 397.4342 323.2955 397.9163 318.6754 398.3984 315.0332 398.8806 313.2976 399.3627 315.5298 399.8448 317.3642 400.3269 317.5928 400.8090 316.6679 401.2911 317.9988 401.7733 322.9062 402.2554 328.5024 402.7375 333.1384 403.2196 335.7675 403.7017 340.1021 404.1838 346.3408 404.6660 354.1732 405.1481 362.7787 405.6302 372.0291 406.1123 382.6995 406.5944 395.2979 407.0765 409.8113 407.5587 424.4847 408.0408 439.2622 408.5229 454.6699 409.0050 471.8658 409.4871 490.5969 409.9692 508.5151 410.4514 525.7736 410.9335 541.3422 411.4156 553.7551 411.8977 562.8126 412.3798 567.5140 412.8619 566.8009 413.3441 561.5103 413.8262 553.0790 414.3083 541.6234 414.7904 526.7523 415.2725 507.5475 415.7546 484.5754 416.2368 458.5496 416.7189 427.9590 417.2010 396.1364 417.6831 364.8529 418.1652 334.4191 418.6473 304.8959 419.1295 276.1044 419.6116 248.5772 420.0937 223.4039 420.5758 201.2150 421.0579 180.5195 421.5400 160.0834 422.0222 140.5666 422.5043 123.0133 422.9864 108.5925 423.4685 95.63422 423.9506 83.45544 424.4327 72.13062 424.9149 61.49744 425.3970 51.00800 425.8791 41.50641 426.3612 33.79468 426.8433 28.89136 427.3254 24.22742 427.8076 19.37427 428.2897 14.38330 428.7718 9.878784 429.2539 5.718323 429.7360 2.390320 430.2181 0.5690310 430.7003 0.5975950 431.1824 0.4270020 431.6645 3.092896 432.1466 6.050537 432.6287 6.698120 433.1108 4.981079 433.5930 3.242249 434.0751 2.629333 434.5572 2.623962 435.0393 1.540955 435.5214 0.6300660 436.0035 3.515625 436.4857 7.143311 436.9678 11.19745 437.4499 14.93365 437.9320 18.01660 438.4141 21.06213 438.8962 24.45642 439.3784 28.31091 439.8605 32.96338 440.3426 39.37427 440.8247 46.14288 441.3068 52.18445 441.7889 57.31158 442.2711 62.13654 442.7532 66.02417 443.2353 70.13550 443.7174 75.67639 444.1995 84.59137 444.6816 93.28088 445.1638 100.2570 445.6459 105.9909 446.1280 112.9618 446.6101 121.6503 447.0922 131.5425 447.5743 142.7356 448.0565 156.0519 448.5386 168.2930 449.0207 179.0179 449.5028 188.8773 449.9849 198.5612 450.4670 208.4151 450.9492 217.4995 451.4313 225.5068 451.9134 232.5392 452.3955 239.3766 452.8776 246.3459 453.3597 251.6456 453.8419 253.9601 454.3240 253.3096 454.8061 250.6046 455.2882 245.7663 455.7703 239.3604 456.2524 232.3389 456.7346 224.5394 457.2167 215.6583 457.6988 204.9536 458.1809 193.2073 458.6630 181.4484 459.1451 169.7559 459.6273 157.8566 460.1094 145.2710 460.5915 132.5805 461.0736 120.5457 461.5557 109.1563 462.0378 98.55640 462.5200 88.82306 463.0021 79.88916 463.4842 71.82672 463.9663 65.28125 464.4484 59.04443 464.9305 52.79950 465.4127 46.53357 465.8948 40.01044 466.3769 32.62671 466.8590 25.36469 467.3411 18.96283 467.8232 13.20490 468.3054 8.559937 468.7875 5.729370 469.2696 3.930054 469.7517 1.100952 470.2338 3.522095 470.7159 7.754822 471.1981 10.91040 471.6802 12.98608 472.1623 14.04718 472.6444 13.86658 473.1265 13.26501 473.6086 13.25287 474.0908 13.80939 474.5729 13.46246 475.0550 11.83807 475.5371 9.367493 476.0192 7.149902 476.5013 5.013916 476.9835 1.703613 477.4656 4.094116 477.9477 11.31018 478.4298 18.07251 478.9119 24.26996 479.3940 31.02673 479.8762 38.99323 480.3583 48.13934 480.8404 58.45880 481.3225 70.40881 481.8046 83.01990 482.2867 95.80457 482.7689 108.8846 483.2510 122.5553 483.7331 138.4443 484.2152 153.7191 484.6973 167.2202 485.1794 178.9071 485.6616 189.1010 486.1437 197.9131 486.6258 205.1660 487.1079 210.8401 487.5900 215.5503 488.0721 217.3743 488.5543 215.4998 489.0364 210.8652 489.5185 205.9905 490.0006 200.6948 490.4827 195.8558 490.9648 192.0663 491.4470 189.2656 491.9291 186.5396 492.4112 183.8032 492.8933 181.4944 493.3754 180.1376 493.8575 179.5582 494.3397 179.3602 494.8218 179.7348 495.3039 179.9949 495.7860 179.5896 496.2681 178.3713 496.7502 175.8199 497.2324 170.7123 497.7145 164.7043 498.1966 159.5235 498.6787 155.2156 499.1608 150.3235 499.6429 144.1461 500.1251 136.9510 500.6072 128.6442 501.0893 116.8241 501.5714 107.3294 502.0535 103.0142 502.5356 101.7878 503.0178 98.84363 503.4999 91.77960 503.9820 85.09930 504.4641 79.97833 504.9462 76.45844 505.4283 73.38544 505.9105 70.91040 506.3926 68.72510 506.8747 66.34924 507.3568 63.55066 507.8389 62.36676 508.3210 63.28577 508.8032 65.42749 509.2853 67.62122 509.7674 69.82507 510.2495 71.37775 510.7316 71.46283 511.2137 70.93805 511.6959 71.95312 512.1780 74.37042 512.6601 76.59314 513.1422 77.27277 513.6243 77.12616 514.1064 77.06885 514.5886 77.30328 515.0707 77.49231 515.5528 77.86871 516.0349 77.97540 516.5170 77.14825 516.9991 74.60168 517.4813 71.70337 517.9634 68.81927 518.4455 65.96594 518.9276 63.09332 519.4097 60.46521 519.8918 57.60608 520.3740 54.29108 520.8561 50.24152 521.3382 46.49744 521.8203 42.82556 522.3024 39.69543 522.7845 37.91266 523.2667 37.84082 523.7488 36.89600 524.2309 34.31433 524.7130 30.79767 525.1951 27.89618 525.6772 25.60083 526.1594 23.95868 526.6415 23.58319 527.1236 23.75262 527.6057 22.66382 528.0878 20.11713 528.5699 17.28229 529.0521 15.15247 529.5342 13.50354 530.0163 12.07330 530.4984 10.99445 530.9805 9.974915 531.4626 8.521790 531.9448 6.975159 532.4269 6.106323 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