Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** BAYLISSITE 1, f-lansfordite K(2)Mg(2)[CO(3)](2).4H(2)O Monoclinic P 2(1)/n Z = 2 P2(1)/n 27 .4 .1988 Ref.Str.: Bucat R.B., Patrick J.M., White A.H., Willy A.C. (1977) * Aust. J. Chem., 30, 1379-1382 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.404 alpha = 90.0 b = 6.228 beta = 99.66 c = 6.826 gamma = 90.0 Unit cell volume (cub. angs.) = 477.94 Molar volume ( cub.cm/mol.) = 143.94 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1843 0.1441 0.4149 0.0 K = 1.00 2 0.5 0.0 0.5 0.0 Mg = 1.00 3 0.1761 0.1494 0.921 0.0 C = 1.00 4 0.1464 0.3032 0.0272 0.0 O = 1.00 5 0.278 0.0585 0.9674 0.0 O = 1.00 6 0.1032 0.0846 0.7657 0.0 O = 1.00 7 0.4428 0.1658 0.7359 0.0 O = 1.00 8 0.4068 0.2156 0.2956 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1843 0.1441 0.4149 2 2 0.5 0.0 0.5 3 3 0.1761 0.1494 0.921 4 4 0.1464 0.3032 0.0272 5 5 0.278 0.0585 0.9674 6 6 0.1032 0.0846 0.7657 7 7 0.4428 0.1658 0.7359 8 8 0.4068 0.2156 0.2956 9 1 0.8157 0.8559 0.5851 10 3 0.8239 0.8506 0.079 11 4 0.8536 0.6968 0.9728 12 5 0.722 0.9415 0.0326 13 6 0.8968 0.9154 0.2343 14 7 0.5572 0.8342 0.2641 15 8 0.5932 0.7844 0.7044 16 1 0.6843 0.3559 0.9149 17 2 0.0 0.5 0.0 18 3 0.6761 0.3506 0.421 19 4 0.6464 0.1968 0.5272 20 5 0.778 0.4415 0.4674 21 6 0.6032 0.4154 0.2657 22 7 0.9428 0.3342 0.2359 23 8 0.9068 0.2844 0.7956 24 1 0.3157 0.6441 0.0851 25 3 0.3239 0.6494 0.579 26 4 0.3536 0.8032 0.4728 27 5 0.222 0.5585 0.5326 28 6 0.3968 0.5846 0.7343 29 7 0.0572 0.6658 0.7641 30 8 0.0932 0.7156 0.2044 X-ray density (g/cm cub.) = 1.99 MU (1/cm) = 97.742 Mass attenuation coefficient (cm**2/g) = 49.11 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 K 3.228 7 2.7908 4 2.7331 6 2.8272 8 3.0578 7 2.8523 4 2.7158 5 3.1249 8 2 Mg 2.52 6 2.1065 7 2.0932 8 2.1065 7 2.0932 8 2.0543 4 2.0543 4 3 C 1.872 3 1.2807 4 1.2836 5 1.2969 6 4 O 3.264 7 2.2242 5 2.2332 6 3.263 8 2.9271 7 2.9205 8 2.9575 7 2.9452 8 5 O 3.264 4 2.2242 4 2.2304 6 2.7336 7 2.6513 8 6 O 3.264 4 2.2332 4 2.2304 5 2.6 8 2.6602 7 7 O 3.264 6 2.7336 5 2.9805 8 2.9587 8 2.9271 4 2.9575 4 2.6602 6 8 O 3.264 7 3.263 4 2.6513 5 2.9805 7 2.9587 7 2.9205 4 2.6 6 2.9452 4 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 -1 7.074 14.148 0.08 128.92 2 40.3 183.1 2 2 0 0 7.876 15.752 0.089 103.56 2 32.0 93.1 3 1 1 0 8.128 16.257 0.092 97.1 4 8.6 12.5 4 1 0 1 8.218 16.435 0.093 94.95 2 21.1 37.2 5 0 1 1 9.702 19.404 0.109 67.5 4 30.0 106.6 6 1 1 -1 10.052 20.103 0.113 62.74 4 2.1 0.5 7 2 1 0 10.637 21.275 0.12 55.79 4 45.3 200.3 8 1 1 1 10.895 21.79 0.123 53.08 4 2.8 0.7 9 2 1 -1 11.814 23.627 0.133 44.83 4 31.8 79.6 10 3 0 -1 12.583 25.165 0.141 39.28 2 17.8 10.9 11 0 0 2 13.234 26.469 0.149 35.31 2 34.3 36.3 12 2 1 1 13.238 26.477 0.149 35.28 4 16.3 16.3 13 3 1 0 13.88 27.76 0.156 31.92 4 58.4 190.7 14 2 0 -2 14.258 28.517 0.16 30.14 2 102.7 278.4 15 0 2 0 14.321 28.643 0.161 29.86 2 24.9 16.2 16 3 1 -1 14.508 29.015 0.163 29.05 4 7.4 2.8 17 3 0 1 14.566 29.132 0.163 28.8 2 66.9 112.7 18 1 2 0 14.873 29.746 0.167 27.54 4 98.5 468.3 19 1 1 -2 15.017 30.035 0.168 26.98 4 70.8 236.5 20 0 1 2 15.082 30.165 0.169 26.73 4 60.0 168.6 21 0 2 1 15.817 31.634 0.177 24.13 4 16.0 10.8 22 4 0 0 15.906 31.813 0.178 23.84 2 27.4 15.6 23 2 1 -2 15.998 31.996 0.179 23.55 4 27.8 31.8 24 1 2 -1 16.041 32.081 0.179 23.41 4 23.4 22.4 25 1 1 2 16.182 32.364 0.181 22.97 4 31.5 39.9 26 3 1 1 16.276 32.552 0.182 22.69 4 2.5 0.2 27 2 2 0 16.426 32.852 0.184 22.24 4 4.8 0.9 28 1 2 1 16.6 33.2 0.185 21.74 4 26.8 27.3 29 2 0 2 16.61 33.221 0.186 21.71 2 31.4 18.7 30 2 2 -1 17.237 34.473 0.192 20.03 4 10.0 3.5 31 4 1 0 17.498 34.997 0.195 19.38 4 91.6 284.6 32 4 1 -1 17.754 35.508 0.198 18.78 4 14.4 6.8 33 3 1 -2 17.87 35.741 0.199 18.51 4 2.9 0.3 34 2 1 2 18.148 36.296 0.202 17.89 4 86.8 236.2 35 2 2 1 18.275 36.55 0.204 17.62 4 65.7 133.4 36 3 2 0 18.761 37.521 0.209 16.63 4 6.2 1.1 37 4 0 -2 19.044 38.088 0.212 16.09 2 91.3 117.6 38 3 2 -1 19.245 38.49 0.214 15.72 4 18.7 9.6 39 1 2 -2 19.645 39.291 0.218 15.02 4 37.7 37.4 40 0 2 2 19.697 39.394 0.219 14.93 4 24.1 15.2 41 4 1 1 19.737 39.473 0.219 14.87 4 20.6 11.1 42 1 0 -3 19.798 39.597 0.22 14.76 2 48.9 30.9 43 5 0 -1 20.029 40.058 0.222 14.39 2 71.1 63.6 44 4 1 -2 20.423 40.846 0.227 13.78 4 13.5 4.4 45 2 2 -2 20.43 40.861 0.227 13.77 4 21.8 11.4 46 1 2 2 20.58 41.159 0.228 13.55 4 15.7 5.9 47 3 2 1 20.656 41.312 0.229 13.43 4 47.6 53.2 48 3 1 2 20.77 41.54 0.23 13.27 4 22.8 12.1 49 1 1 -3 21.136 42.272 0.234 12.76 4 8.1 1.5 50 1 0 3 21.178 42.357 0.235 12.7 2 41.3 18.9 51 5 1 -1 21.355 42.71 0.236 12.47 4 46.9 48.0 52 5 1 0 21.36 42.72 0.236 12.46 4 7.8 1.3 53 0 1 3 21.407 42.815 0.237 12.4 4 4.6 0.5 54 2 1 -3 21.658 43.316 0.24 12.08 4 1.6 0.1 55 4 2 0 21.665 43.331 0.24 12.07 4 46.8 46.3 56 3 0 -3 21.681 43.362 0.24 12.05 2 29.6 9.3 57 4 2 -1 21.88 43.759 0.242 11.81 4 45.8 43.4 58 3 2 -2 21.977 43.955 0.243 11.69 4 112.8 260.3 59 1 3 0 22.167 44.335 0.245 11.47 4 3.9 0.3 60 2 2 2 22.212 44.423 0.245 11.41 4 25.9 13.4 61 5 0 1 22.27 44.541 0.246 11.35 2 11.7 1.4 62 1 1 3 22.449 44.897 0.248 11.14 4 48.9 46.6 63 4 0 2 22.672 45.345 0.25 10.9 2 12.0 1.4 64 0 3 1 22.849 45.697 0.252 10.71 4 42.8 34.3 65 3 1 -3 22.929 45.859 0.253 10.62 4 67.4 84.4 66 1 3 -1 23.013 46.026 0.254 10.54 4 1.8 0.1 67 2 3 0 23.299 46.599 0.257 10.24 4 34.5 21.3 68 1 3 1 23.429 46.859 0.258 10.12 4 1.2 0.0 69 5 1 -2 23.48 46.961 0.259 10.07 4 13.8 3.4 70 5 1 1 23.494 46.988 0.259 10.05 4 32.7 18.8 71 4 2 1 23.573 47.145 0.26 9.98 4 55.7 54.2 72 4 1 2 23.88 47.759 0.263 9.69 4 0.6 0.0 73 2 3 -1 23.911 47.823 0.263 9.66 4 57.5 55.9 74 4 2 -2 24.171 48.341 0.266 9.43 4 17.5 5.1 75 2 1 3 24.181 48.363 0.266 9.42 4 55.8 51.3 76 6 0 0 24.274 48.548 0.267 9.34 2 28.5 6.6 77 3 2 2 24.475 48.95 0.269 9.16 4 8.9 1.3 78 2 3 1 24.715 49.431 0.271 8.96 4 34.1 18.2 79 1 2 -3 24.798 49.596 0.272 8.89 4 4.1 0.3 80 4 1 -3 24.861 49.722 0.273 8.84 4 26.5 10.9 81 5 2 -1 24.991 49.983 0.274 8.74 4 26.3 10.6 82 5 2 0 24.996 49.991 0.274 8.73 4 4.8 0.4 83 0 2 3 25.038 50.076 0.275 8.7 4 49.1 36.7 84 3 3 0 25.098 50.196 0.275 8.65 4 32.3 15.8 85 6 1 -1 25.224 50.448 0.277 8.55 4 11.4 1.9 86 2 2 -3 25.26 50.52 0.277 8.53 4 19.1 5.4 87 3 0 3 25.391 50.782 0.278 8.43 2 9.4 0.6 88 6 1 0 25.423 50.846 0.279 8.4 4 3.6 0.2 89 3 3 -1 25.484 50.969 0.279 8.36 4 2.5 0.1 90 1 3 -2 25.806 51.613 0.283 8.12 4 2.6 0.1 91 6 0 -2 25.829 51.659 0.283 8.1 2 48.5 16.7 92 0 3 2 25.848 51.696 0.283 8.09 4 25.1 8.9 93 1 2 3 25.966 51.932 0.284 8.01 4 28.8 11.7 94 5 0 -3 26.264 52.527 0.287 7.8 2 6.2 0.3 95 3 2 -3 26.398 52.796 0.289 7.71 4 49.3 32.8 96 2 3 -2 26.445 52.891 0.289 7.68 4 53.2 38.1 97 3 1 3 26.505 53.01 0.29 7.64 4 33.4 15.0 98 1 3 2 26.568 53.136 0.29 7.6 4 86.0 98.5 99 3 3 1 26.631 53.262 0.291 7.56 4 9.9 1.3 100 5 2 -2 26.896 53.792 0.294 7.39 4 25.7 8.5 101 5 2 1 26.908 53.816 0.294 7.38 4 9.4 1.1 102 6 1 -2 26.93 53.861 0.294 7.37 4 28.1 10.2 103 2 0 -4 27.089 54.178 0.296 7.27 2 13.6 1.2 104 0 0 4 27.25 54.5 0.297 7.17 2 48.9 15.0 105 4 2 2 27.258 54.517 0.297 7.17 4 52.7 34.9 106 5 1 -3 27.352 54.705 0.298 7.11 4 17.2 3.7 107 5 1 2 27.372 54.745 0.298 7.1 4 16.5 3.4 108 4 3 0 27.47 54.94 0.299 7.04 4 10.1 1.3 109 6 1 1 27.499 54.997 0.3 7.03 4 69.6 59.5 110 2 2 3 27.533 55.066 0.3 7.01 4 25.9 8.2 111 4 3 -1 27.65 55.3 0.301 6.94 4 18.4 4.1 112 3 3 -2 27.732 55.464 0.302 6.89 4 12.4 1.9 113 1 1 -4 27.91 55.821 0.304 6.79 4 60.7 43.8 114 2 3 2 27.93 55.86 0.304 6.78 4 9.1 1.0 115 4 2 -3 28.154 56.309 0.306 6.66 4 6.6 0.5 116 2 1 -4 28.156 56.312 0.306 6.66 4 42.7 21.2 117 7 0 -1 28.296 56.593 0.308 6.59 2 65.0 24.3 118 0 1 4 28.313 56.625 0.308 6.58 4 18.9 4.1 119 6 2 -1 28.488 56.975 0.31 6.49 4 48.2 26.4 120 6 2 0 28.671 57.342 0.311 6.39 4 1.2 0.0 121 3 1 -4 29.038 58.077 0.315 6.21 4 24.1 6.3 122 4 3 1 29.093 58.185 0.316 6.19 4 28.3 8.7 123 4 1 3 29.329 58.657 0.318 6.07 4 24.8 6.6 124 7 1 -1 29.334 58.668 0.318 6.07 4 15.1 2.4 125 1 1 4 29.345 58.69 0.318 6.07 4 10.8 1.2 126 4 0 -4 29.511 59.022 0.32 5.99 2 31.7 5.3 127 4 3 -2 29.611 59.221 0.321 5.95 4 11.2 1.3 128 0 4 0 29.651 59.303 0.321 5.93 2 32.7 5.6 129 3 2 3 29.672 59.343 0.321 5.92 4 14.0 2.0 130 7 1 0 29.69 59.38 0.322 5.91 4 6.3 0.4 131 3 3 2 29.876 59.752 0.323 5.83 4 0.1 0.0 132 1 4 0 29.963 59.926 0.324 5.79 4 0.5 0.0 133 2 0 4 29.966 59.931 0.324 5.79 2 61.1 18.9 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 1 0 -1 7.074 14.148 6.25494 183.1 39.1 39.5 5.6 2 2 0 0 7.876 15.752 5.62115 93.1 19.9 20.1 5.6 3 1 1 0 8.128 16.257 5.44789 12.5 2.7 2.7 5.6 4 1 0 1 8.218 16.435 5.38914 37.2 7.9 8.0 5.6 5 0 1 1 9.702 19.404 4.57079 106.6 22.8 22.9 5.6 6 2 1 0 10.637 21.275 4.17285 200.3 42.8 43.0 5.6 7 2 1 -1 11.814 23.627 3.76246 79.6 17.0 17.1 5.6 8 3 0 -1 12.583 25.165 3.53589 10.9 2.3 2.3 5.6 9 0 0 2 13.234 26.469 3.36461 52.7 11.2 11.3 5.6 10 3 1 0 13.88 27.76 3.21098 190.7 40.7 40.8 5.6 11 2 0 -2 14.258 28.517 3.12747 278.4 59.5 59.5 5.6 12 0 2 0 14.321 28.643 3.114 16.2 3.5 3.5 5.6 13 3 0 1 14.566 29.132 3.06281 112.7 24.1 24.1 5.6 14 1 2 0 14.873 29.746 3.001 468.3 100.0 100.0 5.6 15 1 1 -2 15.017 30.035 2.97277 236.5 50.5 50.5 5.6 16 0 1 2 15.082 30.165 2.96024 168.6 36.0 36.0 5.6 17 0 2 1 15.817 31.634 2.82607 10.8 2.3 2.3 5.6 18 4 0 0 15.906 31.813 2.81058 15.6 3.3 3.3 5.6 19 2 1 -2 15.998 31.996 2.79487 31.8 6.8 6.8 5.6 20 1 2 -1 16.041 32.081 2.78764 22.4 4.8 4.8 5.6 21 1 1 2 16.182 32.364 2.76395 39.9 8.5 8.5 5.6 22 1 2 1 16.6 33.2 2.69624 46.0 9.8 9.8 5.6 23 4 1 0 17.498 34.997 2.56179 284.6 60.8 60.5 5.7 24 4 1 -1 17.754 35.508 2.52608 6.8 1.5 1.4 5.7 25 2 1 2 18.148 36.296 2.47303 236.2 50.4 50.1 5.7 26 2 2 1 18.275 36.55 2.45641 133.4 28.5 28.3 5.7 27 4 0 -2 19.044 38.088 2.36071 117.6 25.1 24.9 5.7 28 3 2 -1 19.245 38.49 2.33693 9.6 2.1 2.0 5.7 29 1 2 -2 19.645 39.291 2.29115 37.4 8.0 7.9 5.7 30 0 2 2 19.697 39.394 2.2854 15.2 3.3 3.2 5.7 31 4 1 1 19.737 39.473 2.28098 11.1 2.4 2.3 5.7 32 1 0 -3 19.798 39.597 2.27416 30.9 6.6 6.5 5.7 33 5 0 -1 20.029 40.058 2.24901 63.6 13.6 13.5 5.7 34 2 2 -2 20.43 40.861 2.20668 15.9 3.4 3.4 5.7 35 1 2 2 20.58 41.159 2.19136 5.9 1.3 1.2 5.7 36 3 2 1 20.656 41.312 2.18361 53.2 11.4 11.2 5.7 37 3 1 2 20.77 41.54 2.17216 12.1 2.6 2.5 5.7 38 1 0 3 21.178 42.357 2.13214 18.9 4.0 4.0 5.7 39 5 1 -1 21.355 42.71 2.11532 49.3 10.5 10.4 5.7 40 4 2 0 21.665 43.331 2.08643 55.5 11.9 11.7 5.7 41 4 2 -1 21.88 43.759 2.06699 43.4 9.3 9.1 5.7 42 3 2 -2 21.977 43.955 2.05824 260.3 55.6 54.8 5.7 43 2 2 2 22.212 44.423 2.03763 13.4 2.9 2.8 5.7 44 1 1 3 22.449 44.897 2.0172 46.6 10.0 9.8 5.7 45 0 3 1 22.849 45.697 1.98374 34.3 7.3 7.2 5.7 46 3 1 -3 22.929 45.859 1.97713 84.4 18.0 17.7 5.7 47 2 3 0 23.299 46.599 1.94743 21.3 4.6 4.5 5.7 48 5 1 1 23.494 46.988 1.93222 22.2 4.7 4.7 5.7 49 4 2 1 23.573 47.145 1.92612 54.2 11.6 11.4 5.7 50 2 3 -1 23.911 47.823 1.90041 55.9 11.9 11.7 5.7 51 2 1 3 24.181 48.363 1.88045 56.4 12.0 11.8 5.7 52 6 0 0 24.274 48.548 1.87372 6.6 1.4 1.4 5.7 53 2 3 1 24.715 49.431 1.84229 18.2 3.9 3.8 5.7 54 4 1 -3 24.861 49.722 1.83219 10.9 2.3 2.3 5.7 55 5 2 -1 24.991 49.983 1.82322 10.9 2.3 2.3 5.7 56 0 2 3 25.038 50.076 1.82005 36.7 7.8 7.7 5.7 57 3 3 0 25.098 50.196 1.81596 15.8 3.4 3.3 5.7 58 2 2 -3 25.26 50.52 1.80507 5.4 1.2 1.1 5.8 59 6 0 -2 25.829 51.659 1.76795 25.6 5.5 5.3 5.8 60 1 2 3 25.966 51.932 1.75927 11.7 2.5 2.4 5.8 61 3 2 -3 26.398 52.796 1.7325 32.8 7.0 6.8 5.8 62 2 3 -2 26.445 52.891 1.72962 38.1 8.1 7.9 5.8 63 3 1 3 26.505 53.01 1.72602 15.0 3.2 3.1 5.8 64 1 3 2 26.568 53.136 1.72222 98.5 21.0 20.5 5.8 65 5 2 -2 26.896 53.792 1.70276 9.7 2.1 2.0 5.8 66 6 1 -2 26.93 53.861 1.70075 10.2 2.2 2.1 5.8 67 4 2 2 27.258 54.517 1.68182 49.9 10.7 10.4 5.8 68 5 1 -3 27.352 54.705 1.67649 7.1 1.5 1.5 5.8 69 6 1 1 27.499 54.997 1.66825 60.8 13.0 12.6 5.8 70 2 2 3 27.533 55.066 1.66634 8.2 1.8 1.7 5.8 71 1 1 -4 27.91 55.821 1.64558 44.8 9.6 9.3 5.8 72 2 1 -4 28.156 56.312 1.63239 21.2 4.5 4.4 5.8 73 7 0 -1 28.296 56.593 1.62495 28.4 6.1 5.9 5.8 74 6 2 -1 28.488 56.975 1.61495 26.4 5.6 5.5 5.8 75 3 1 -4 29.038 58.077 1.58691 6.3 1.4 1.3 5.8 76 4 3 1 29.093 58.185 1.58421 8.7 1.9 1.8 5.8 77 4 1 3 29.329 58.657 1.57259 10.2 2.2 2.1 5.8 78 4 0 -4 29.511 59.022 1.56373 5.3 1.1 1.1 5.8 79 0 4 0 29.651 59.303 1.557 7.6 1.6 1.6 5.8 80 2 0 4 29.966 59.931 1.54216 18.9 4.0 3.9 5.8 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |