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 *** *********************** PASEROITE 1, s-crichtonite (Pb,Sr)(Mn++,Zn)(Mn++,Fe++)(2)(V+++++,Ti,Fe+++)(18)O(38) Hexagonal R 3(-) Z = 3 R3(-) 28 .3 .13 Ref.Str.: Mills S.J., Bindi L., Cadoni M., Kampf A.R. Ciriotti M.E., Ferraris G. (2012) * Eur. J. Mineral., 24, 1061-1067 R: from the Molinello mine,Val Graveglia, Italy. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.3894 alpha = 90.0 b = 10.3894 beta = 90.0 c = 20.8709 gamma = 120.0 Unit cell volume (cub. angs.) = 1950.98 Molar volume ( cub.cm/mol.) = 391.72 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Pb = 0.61, Sr = 0.39 2 0.0 0.0 0.5 0.0 Mn = 0.79, Zn = 0.19, U = 0.02 3 0.0 0.0 0.3104 0.0 Mn = 0.54, Fe = 0.37, Na = 0.09 4 0.1851 0.0442 0.165 0.0 V = 0.43, Ti = 0.39, Fe = 0.02 5 0.0838 0.3399 0.6088 0.0 V = 0.43, Ti = 0.39, Fe = 0.02 6 0.0759 0.3154 0.389 0.0 V = 0.43, Ti = 0.39, Fe = 0.02 7 0.1333 0.1888 0.5585 0.0 O = 1.00 8 0.7109 0.205 0.4465 0.0 O = 1.00 9 0.3616 0.102 0.5572 0.0 O = 1.00 10 0.593 0.0332 0.548 0.0 O = 1.00 11 0.0525 0.8531 0.3363 0.0 O = 1.00 12 0.3653 0.0985 0.3386 0.0 O = 1.00 13 0.0 0.0 0.2133 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.0 0.0 0.5 3 3 0.0 0.0 0.3104 4 4 0.1851 0.0442 0.165 5 5 0.0838 0.3399 0.6088 6 6 0.0759 0.3154 0.389 7 7 0.1333 0.1888 0.5585 8 8 0.7109 0.205 0.4465 9 9 0.3616 0.102 0.5572 10 10 0.593 0.0332 0.548 11 11 0.0525 0.8531 0.3363 12 12 0.3653 0.0985 0.3386 13 13 0.0 0.0 0.2133 14 4 0.9558 0.1409 0.165 15 4 0.8591 0.8149 0.165 16 5 0.6601 0.744 0.6088 17 5 0.256 0.9162 0.6088 18 6 0.6846 0.7605 0.389 19 6 0.2395 0.9241 0.389 20 7 0.8112 0.9445 0.5585 21 7 0.0555 0.8667 0.5585 22 8 0.795 0.5059 0.4465 23 8 0.4941 0.2891 0.4465 24 9 0.898 0.2596 0.5572 25 9 0.7404 0.6384 0.5572 26 10 0.9668 0.5598 0.548 27 10 0.4402 0.407 0.548 28 11 0.1469 0.1994 0.3363 29 11 0.8006 0.9475 0.3363 30 12 0.9015 0.2668 0.3386 31 12 0.7332 0.6347 0.3386 32 1 0.6667 0.3333 0.3333 33 1 0.3333 0.6667 0.6667 34 2 0.6667 0.3333 0.8333 35 2 0.3333 0.6667 0.1667 36 3 0.6667 0.3333 0.6437 37 3 0.3333 0.6667 0.977 38 4 0.6224 0.4742 0.4983 39 4 0.1925 0.4816 0.8316 40 5 0.3268 0.0773 0.9421 41 5 0.5893 0.5828 0.2755 42 6 0.3512 0.0938 0.7223 43 6 0.5728 0.5907 0.0556 44 7 0.4779 0.2778 0.8918 45 7 0.3888 0.5334 0.2252 46 8 0.4617 0.8392 0.7798 47 8 0.8274 0.9558 0.1132 48 9 0.5647 0.5929 0.8905 49 9 0.0737 0.3051 0.2239 50 10 0.6335 0.8931 0.8813 51 10 0.7735 0.0737 0.2147 52 11 0.8136 0.5327 0.6696 53 11 0.1339 0.6142 0.003 54 12 0.5682 0.6001 0.6719 55 12 0.0665 0.3014 0.0053 56 13 0.6667 0.3333 0.5466 57 13 0.3333 0.6667 0.88 58 4 0.5258 0.1482 0.4983 59 4 0.5184 0.7109 0.8316 60 4 0.8518 0.3776 0.4983 61 4 0.2891 0.8075 0.8316 62 5 0.9227 0.2495 0.9421 63 5 0.4172 0.0065 0.2755 64 5 0.7505 0.6732 0.9421 65 5 0.9935 0.4106 0.2755 66 6 0.9062 0.2574 0.7223 67 6 0.4093 0.9821 0.0556 68 6 0.7426 0.6488 0.7223 69 6 0.0179 0.4272 0.0556 70 7 0.7222 0.2 0.8918 71 7 0.4666 0.8555 0.2252 72 7 0.8 0.5221 0.8918 73 7 0.1445 0.6111 0.2252 74 8 0.1608 0.6224 0.7798 75 8 0.0442 0.8717 0.1132 76 8 0.3776 0.5383 0.7798 77 8 0.1283 0.1725 0.1132 78 9 0.4071 0.9717 0.8905 79 9 0.6949 0.7687 0.2239 80 9 0.0283 0.4353 0.8905 81 9 0.2313 0.9262 0.2239 82 10 0.1069 0.7403 0.8813 83 10 0.9263 0.6999 0.2147 84 10 0.2597 0.3665 0.8813 85 10 0.3001 0.2264 0.2147 86 11 0.4673 0.2808 0.6696 87 11 0.3858 0.5198 0.003 88 11 0.7192 0.1864 0.6696 89 11 0.4802 0.866 0.003 90 12 0.3999 0.968 0.6719 91 12 0.6986 0.7652 0.0053 92 12 0.032 0.4318 0.6719 93 12 0.2348 0.9334 0.0053 94 3 0.0 0.0 0.6896 95 4 0.8149 0.9558 0.835 96 5 0.9161 0.6601 0.3912 97 6 0.924 0.6846 0.611 98 7 0.8667 0.8112 0.4415 99 8 0.2891 0.795 0.5535 100 9 0.6384 0.898 0.4428 101 10 0.407 0.9668 0.452 102 11 0.9475 0.1469 0.6637 103 12 0.6347 0.9015 0.6614 104 13 0.0 0.0 0.7867 105 4 0.0442 0.8591 0.835 106 4 0.1409 0.1851 0.835 107 5 0.3399 0.256 0.3912 108 5 0.744 0.0838 0.3912 109 6 0.3154 0.2395 0.611 110 6 0.7605 0.0759 0.611 111 7 0.1888 0.0555 0.4415 112 7 0.9445 0.1333 0.4415 113 8 0.205 0.4941 0.5535 114 8 0.5059 0.7109 0.5535 115 9 0.102 0.7404 0.4428 116 9 0.2596 0.3616 0.4428 117 10 0.0332 0.4402 0.452 118 10 0.5598 0.593 0.452 119 11 0.8531 0.8006 0.6637 120 11 0.1994 0.0525 0.6637 121 12 0.0985 0.7332 0.6614 122 12 0.2668 0.3653 0.6614 123 3 0.3333 0.6667 0.3563 124 3 0.6667 0.3333 0.023 125 4 0.3776 0.5258 0.5017 126 4 0.8076 0.5184 0.1684 127 5 0.6732 0.9227 0.0579 128 5 0.4107 0.4172 0.7245 129 6 0.6488 0.9062 0.2777 130 6 0.4272 0.4093 0.9444 131 7 0.5221 0.7222 0.1082 132 7 0.6112 0.4666 0.7748 133 8 0.5383 0.1608 0.2202 134 8 0.1726 0.0442 0.8868 135 9 0.4353 0.4071 0.1095 136 9 0.9263 0.6949 0.7761 137 10 0.3665 0.1069 0.1187 138 10 0.2265 0.9263 0.7853 139 11 0.1864 0.4673 0.3304 140 11 0.8661 0.3858 0.997 141 12 0.4318 0.3999 0.3281 142 12 0.9335 0.6986 0.9947 143 13 0.3333 0.6667 0.4534 144 13 0.6667 0.3333 0.12 145 4 0.4742 0.8518 0.5017 146 4 0.4816 0.2891 0.1684 147 4 0.1482 0.6224 0.5017 148 4 0.7109 0.1925 0.1684 149 5 0.0773 0.7505 0.0579 150 5 0.5828 0.9935 0.7245 151 5 0.2495 0.3268 0.0579 152 5 0.0065 0.5894 0.7245 153 6 0.0938 0.7426 0.2777 154 6 0.5907 0.0179 0.9444 155 6 0.2574 0.3512 0.2777 156 6 0.9821 0.5728 0.9444 157 7 0.2778 0.8 0.1082 158 7 0.5334 0.1445 0.7748 159 7 0.2 0.4779 0.1082 160 7 0.8555 0.3889 0.7748 161 8 0.8392 0.3776 0.2202 162 8 0.9558 0.1283 0.8868 163 8 0.6224 0.4617 0.2202 164 8 0.8717 0.8275 0.8868 165 9 0.5929 0.0283 0.1095 166 9 0.3051 0.2313 0.7761 167 9 0.9717 0.5647 0.1095 168 9 0.7687 0.0738 0.7761 169 10 0.8931 0.2597 0.1187 170 10 0.0737 0.3001 0.7853 171 10 0.7403 0.6335 0.1187 172 10 0.6999 0.7736 0.7853 173 11 0.5327 0.7192 0.3304 174 11 0.6142 0.4802 0.997 175 11 0.2808 0.8136 0.3304 176 11 0.5198 0.134 0.997 177 12 0.6001 0.032 0.3281 178 12 0.3014 0.2348 0.9947 179 12 0.968 0.5682 0.3281 180 12 0.7652 0.0666 0.9947 X-ray density (g/cm cub.) = 4.3 MU (1/cm) = 776.222 Mass attenuation coefficient (cm**2/g) = 180.52 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb ,Sr 3.144 12 2.86 8 2.8511 12 2.86 8 2.8599 8 2.8512 12 2.8511 12 2.86 8 2.8511 12 2.86 8 2.8599 8 2.8512 12 2.8511 12 2 Mn ,Zn ,U 2.88 6 2.1307 7 2.1306 7 2.1307 7 2.1307 7 2.1306 7 2.1307 7 3 Mn ,Fe ,Na 2.808 4 1.937 11 2.0259 13 1.937 11 1.9369 11 4 V ,Ti ,Fe 2.592 6 2.0107 13 1.9754 8 2.0204 8 1.9574 9 1.9558 10 1.9195 10 5 V ,Ti ,Fe 2.592 6 2.1533 7 1.9935 9 1.8584 12 2.1209 11 1.8623 8 2.0939 12 6 V ,Ti ,Fe 2.592 6 2.0234 11 1.9312 12 2.0159 7 2.0536 9 2.0455 10 1.8684 11 7 O 3.264 12 2.929 9 3.0244 7 3.0244 7 2.8837 9 2.8506 10 2.81 11 3.0019 7 3.002 7 2.8748 8 2.9017 9 2.8757 11 2.712 12 8 O 3.264 11 2.6434 10 2.7936 8 2.7936 8 2.8872 9 2.8519 12 2.6399 13 2.8886 9 2.8797 10 2.8746 7 3.0024 10 2.9321 12 9 O 3.264 12 2.929 7 2.8365 10 2.8837 7 2.8872 8 2.856 10 2.8727 13 2.8502 11 2.8952 12 2.8886 8 2.7711 10 2.9018 7 2.6793 11 10 O 3.264 12 2.6434 8 2.8365 9 2.8506 7 2.856 9 2.8148 13 2.9343 11 3.1331 12 2.8797 8 2.7711 9 2.6252 10 2.873 12 3.0024 8 11 O 3.264 12 2.9628 12 3.1701 13 3.2214 11 3.2214 11 2.9373 12 2.8503 9 2.9345 10 2.81 7 2.8758 7 2.6792 9 2.6051 11 2.6392 12 12 O 3.264 11 2.9628 11 2.8519 8 2.9373 11 2.8955 9 3.1332 10 2.873 10 2.7121 7 2.9321 8 2.8575 12 2.6392 11 2.8575 12 13 O 3.264 12 3.1701 11 3.17 11 3.17 11 2.64 8 2.8727 9 2.8148 10 2.64 8 2.6399 8 2.8729 9 2.8728 9 2.8149 10 2.8147 10 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 1 6.215 12.43 0.061 167.69 6 102.9 279.8 2 0 0 3 7.387 14.774 0.072 118.04 2 182.5 206.6 3 1 0 -2 7.543 15.085 0.073 113.13 6 63.3 71.4 4 1 1 0 9.915 19.83 0.096 64.54 6 166.9 283.5 5 1 0 4 11.43 22.86 0.111 48.04 6 29.3 6.5 6 2 0 -1 11.735 23.471 0.114 45.46 6 142.4 145.3 7 1 1 -3 12.409 24.818 0.12 40.44 6 23.9 3.6 8 1 1 3 12.409 24.818 0.12 40.44 6 41.2 10.8 9 2 0 2 12.504 25.009 0.121 39.8 6 181.8 207.4 10 1 0 -5 13.664 27.327 0.132 33.0 6 164.1 140.0 11 0 0 6 14.9 29.801 0.144 27.43 2 313.8 141.9 12 2 0 -4 15.22 30.44 0.147 26.21 6 487.2 981.0 13 1 2 -1 15.455 30.911 0.149 25.36 6 2.3 0.0 14 2 1 1 15.455 30.911 0.149 25.36 6 73.0 21.3 15 1 2 2 16.059 32.119 0.155 23.35 6 77.3 22.0 16 2 1 -2 16.059 32.119 0.155 23.35 6 123.1 55.8 17 2 0 5 16.997 33.993 0.163 20.65 6 250.9 204.9 18 3 0 0 17.352 34.703 0.167 19.74 6 408.9 520.4 19 1 1 -6 18.027 36.054 0.173 18.16 6 432.5 535.4 20 1 1 6 18.027 36.054 0.173 18.16 6 429.4 527.9 21 1 2 -4 18.298 36.595 0.175 17.57 6 81.2 18.3 22 2 1 4 18.298 36.595 0.175 17.57 6 467.6 605.7 23 1 0 7 18.424 36.847 0.177 17.31 6 221.4 133.8 24 3 0 -3 18.952 37.903 0.182 16.27 6 380.0 370.2 25 3 0 3 18.952 37.903 0.182 16.27 6 335.8 289.2 26 1 2 5 19.832 39.664 0.19 14.71 6 234.4 127.4 27 2 1 -5 19.832 39.664 0.19 14.71 6 265.4 163.4 28 2 2 0 20.144 40.287 0.193 14.21 6 286.1 183.3 29 1 0 -8 20.915 41.829 0.2 13.07 6 60.3 7.5 30 2 0 -7 21.094 42.188 0.201 12.82 6 107.3 23.3 31 1 3 1 21.161 42.322 0.202 12.73 6 244.6 120.0 32 3 1 -1 21.161 42.322 0.202 12.73 6 174.5 61.1 33 2 2 -3 21.567 43.134 0.205 12.2 6 316.6 192.7 34 2 2 3 21.567 43.134 0.205 12.2 6 282.5 153.4 35 1 3 -2 21.626 43.251 0.206 12.12 6 253.7 123.0 36 3 1 2 21.626 43.251 0.206 12.12 6 140.1 37.5 37 0 0 9 22.688 45.376 0.216 10.88 2 14.6 0.1 38 3 0 -6 23.19 46.38 0.22 10.35 6 166.1 45.0 39 3 0 6 23.19 46.38 0.22 10.35 6 73.9 8.9 40 2 0 8 23.349 46.698 0.222 10.2 6 55.5 5.0 41 1 3 4 23.411 46.822 0.222 10.13 6 531.3 451.0 42 3 1 -4 23.411 46.822 0.222 10.13 6 378.7 229.2 43 1 2 -7 23.514 47.028 0.223 10.03 6 169.0 45.2 44 2 1 7 23.514 47.028 0.223 10.03 6 137.9 30.1 45 4 0 1 23.575 47.15 0.224 9.98 6 142.3 31.8 46 4 0 -2 24.003 48.006 0.227 9.58 6 101.5 15.6 47 1 3 -5 24.683 49.367 0.233 8.99 6 660.4 617.8 48 3 1 5 24.683 49.367 0.233 8.99 6 203.6 58.7 49 1 1 -9 24.986 49.972 0.236 8.74 6 299.9 123.9 50 1 1 9 24.986 49.972 0.236 8.74 6 185.9 47.6 51 2 2 -6 25.454 50.908 0.24 8.38 6 148.7 29.2 52 2 2 6 25.454 50.908 0.24 8.38 6 152.0 30.5 53 1 2 8 25.602 51.205 0.242 8.27 6 71.9 6.7 54 2 1 -8 25.602 51.205 0.242 8.27 6 111.7 16.3 55 4 0 4 25.66 51.32 0.242 8.23 6 118.5 18.2 56 2 3 -1 25.813 51.627 0.243 8.12 6 100.4 12.9 57 3 2 1 25.813 51.627 0.243 8.12 6 115.5 17.1 58 1 0 10 26.1 52.201 0.246 7.91 6 246.2 75.6 59 2 3 2 26.214 52.428 0.247 7.84 6 8.1 0.1 60 3 2 -2 26.214 52.428 0.247 7.84 6 199.0 48.9 61 4 0 -5 26.853 53.707 0.253 7.42 6 128.7 19.4 62 1 4 0 27.101 54.202 0.255 7.26 6 225.9 58.4 63 4 1 0 27.101 54.202 0.255 7.26 6 323.8 120.0 64 2 3 -4 27.775 55.551 0.26 6.87 6 213.1 49.2 65 3 2 4 27.775 55.551 0.26 6.87 6 373.4 151.0 66 1 3 7 27.866 55.733 0.261 6.82 6 307.1 101.4 67 3 1 -7 27.866 55.733 0.261 6.82 6 97.2 10.2 68 2 0 -10 28.193 56.386 0.264 6.64 6 224.1 52.6 69 1 4 -3 28.253 56.505 0.265 6.61 6 232.9 56.5 70 1 4 3 28.253 56.505 0.265 6.61 6 203.9 43.3 71 4 1 -3 28.253 56.505 0.265 6.61 6 14.0 0.2 72 4 1 3 28.253 56.505 0.265 6.61 6 120.1 15.0 73 1 0 -11 28.803 57.605 0.269 6.33 6 44.1 1.9 74 2 3 5 28.909 57.817 0.27 6.28 6 41.1 1.7 75 3 2 -5 28.909 57.817 0.27 6.28 6 208.8 43.1 76 3 0 -9 29.181 58.361 0.273 6.14 6 66.7 4.3 77 3 0 9 29.181 58.361 0.273 6.14 6 22.0 0.5 78 1 3 -8 29.736 59.473 0.277 5.89 6 776.7 560.0 79 3 1 8 29.736 59.473 0.277 5.89 6 77.5 5.6 80 4 0 7 29.876 59.751 0.278 5.83 6 137.6 17.4 81 5 0 -1 29.928 59.855 0.279 5.8 6 163.6 24.5 82 1 2 -10 30.188 60.376 0.281 5.69 6 356.1 113.8 83 2 1 10 30.188 60.376 0.281 5.69 6 254.2 58.0 84 5 0 2 30.291 60.583 0.282 5.65 6 41.6 1.5 85 2 0 11 30.773 61.546 0.286 5.46 6 5.4 0.0 86 0 0 12 30.949 61.899 0.287 5.39 2 169.9 8.2 87 3 3 0 31.102 62.204 0.289 5.33 6 178.7 26.8 88 2 2 -9 31.136 62.273 0.289 5.32 6 87.7 6.4 89 2 2 9 31.136 62.273 0.289 5.32 6 137.2 15.8 90 1 4 -6 31.542 63.084 0.292 5.17 6 251.0 51.3 91 1 4 6 31.542 63.084 0.292 5.17 6 196.7 31.5 92 4 1 -6 31.542 63.084 0.292 5.17 6 358.1 104.4 93 4 1 6 31.542 63.084 0.292 5.17 6 440.7 158.2 94 4 0 -8 31.671 63.343 0.293 5.12 6 5.6 0.0 95 5 0 -4 31.722 63.443 0.294 5.1 6 351.3 99.3 96 2 3 -7 31.806 63.611 0.295 5.07 6 234.9 44.1 97 3 2 7 31.806 63.611 0.295 5.07 6 18.0 0.3 98 2 4 1 31.856 63.712 0.295 5.06 6 96.6 7.4 99 4 2 -1 31.856 63.712 0.295 5.06 6 100.0 8.0 100 3 3 -3 32.162 64.325 0.298 4.95 6 62.0 3.0 101 3 3 3 32.162 64.325 0.298 4.95 6 100.8 7.9 102 2 4 -2 32.207 64.414 0.298 4.94 6 58.9 2.7 103 4 2 2 32.207 64.414 0.298 4.94 6 69.4 3.7 104 1 2 11 32.672 65.345 0.302 4.79 6 53.2 2.1 105 2 1 -11 32.672 65.345 0.302 4.79 6 18.6 0.3 106 5 0 5 32.771 65.542 0.303 4.75 6 224.5 37.8 107 1 1 -12 32.843 65.686 0.303 4.73 6 264.9 52.4 108 1 1 12 32.843 65.686 0.303 4.73 6 256.1 48.9 109 2 3 8 33.543 67.086 0.309 4.53 6 16.4 0.2 110 3 2 -8 33.543 67.086 0.309 4.53 6 25.8 0.5 111 2 4 4 33.592 67.183 0.309 4.51 6 294.5 61.7 112 4 2 -4 33.592 67.183 0.309 4.51 6 132.9 12.6 113 1 5 -1 33.722 67.444 0.31 4.47 6 39.4 1.1 114 5 1 1 33.722 67.444 0.31 4.47 6 22.7 0.4 115 1 3 10 33.966 67.932 0.312 4.41 6 971.9 656.4 116 3 1 -10 33.966 67.932 0.312 4.41 6 93.7 6.1 117 1 5 2 34.063 68.126 0.313 4.38 6 159.0 17.5 118 5 1 -2 34.063 68.126 0.313 4.38 6 28.0 0.5 119 1 0 13 34.467 68.935 0.316 4.28 6 261.9 46.2 120 2 4 -5 34.612 69.223 0.318 4.24 6 177.1 21.0 121 4 2 5 34.612 69.223 0.318 4.24 6 294.4 57.9 122 3 3 -6 35.242 70.483 0.323 4.09 6 353.5 80.5 123 3 3 6 35.242 70.483 0.323 4.09 6 318.1 65.2 124 1 5 -4 35.411 70.823 0.324 4.05 6 320.4 65.5 125 5 1 4 35.411 70.823 0.324 4.05 6 67.6 2.9 126 5 0 -7 35.491 70.982 0.325 4.03 6 138.2 12.1 127 4 0 10 35.777 71.554 0.327 3.97 6 226.5 32.1 128 2 0 -13 36.267 72.535 0.331 3.86 6 17.2 0.2 129 1 3 -11 36.314 72.629 0.331 3.85 6 384.5 89.8 130 3 1 11 36.314 72.629 0.331 3.85 6 11.6 0.1 131 1 5 5 36.408 72.817 0.332 3.83 6 87.8 4.7 132 5 1 -5 36.408 72.817 0.332 3.83 6 193.2 22.6 133 3 0 -12 36.477 72.954 0.332 3.82 6 7.5 0.0 134 3 0 12 36.477 72.954 0.332 3.82 6 42.8 1.1 135 6 0 0 36.618 73.235 0.333 3.79 6 204.9 25.1 136 1 4 -9 36.65 73.299 0.334 3.79 6 189.0 21.3 137 1 4 9 36.65 73.299 0.334 3.79 6 222.9 29.6 138 4 1 -9 36.65 73.299 0.334 3.79 6 99.0 5.9 139 4 1 9 36.65 73.299 0.334 3.79 6 164.0 16.1 140 5 0 8 37.145 74.29 0.338 3.69 6 22.8 0.3 141 2 4 7 37.27 74.54 0.339 3.67 6 107.7 6.7 142 4 2 -7 37.27 74.54 0.339 3.67 6 211.3 25.8 143 3 4 -1 37.317 74.633 0.339 3.66 6 107.1 6.6 144 4 3 1 37.317 74.633 0.339 3.66 6 34.1 0.7 145 1 0 -14 37.458 74.915 0.34 3.64 6 70.7 2.9 146 2 3 -10 37.551 75.101 0.341 3.62 6 217.3 27.0 147 3 2 10 37.551 75.101 0.341 3.62 6 139.5 11.1 148 6 0 -3 37.602 75.204 0.341 3.61 6 121.4 8.4 149 6 0 3 37.602 75.204 0.341 3.61 6 106.3 6.4 150 3 4 2 37.643 75.287 0.341 3.6 6 312.8 55.6 151 4 3 -2 37.643 75.287 0.341 3.6 6 6.3 0.0 152 1 2 -13 38.032 76.064 0.344 3.54 6 353.6 69.7 153 2 1 13 38.032 76.064 0.344 3.54 6 60.2 2.0 154 4 0 -11 38.078 76.157 0.345 3.53 6 65.9 2.4 155 2 2 -12 38.238 76.477 0.346 3.51 6 11.7 0.1 156 2 2 12 38.238 76.477 0.346 3.51 6 80.2 3.6 157 2 5 0 38.377 76.753 0.347 3.48 6 369.2 74.9 158 5 2 0 38.377 76.753 0.347 3.48 6 1120.5 689.4 159 2 4 -8 38.896 77.792 0.351 3.4 6 12.4 0.1 160 4 2 8 38.896 77.792 0.351 3.4 6 175.8 16.6 161 3 4 -4 38.942 77.884 0.351 3.4 6 371.4 73.9 162 4 3 4 38.942 77.884 0.351 3.4 6 81.4 3.5 163 1 5 -7 39.019 78.038 0.352 3.39 6 122.7 8.0 164 5 1 7 39.019 78.038 0.352 3.39 6 218.5 25.5 165 2 0 14 39.204 78.408 0.353 3.36 6 245.1 31.8 166 2 5 -3 39.346 78.692 0.354 3.34 6 333.4 58.5 167 2 5 3 39.346 78.692 0.354 3.34 6 318.7 53.5 168 5 2 -3 39.346 78.692 0.354 3.34 6 84.3 3.7 169 5 2 3 39.346 78.692 0.354 3.34 6 112.8 6.7 170 2 3 11 39.816 79.632 0.358 3.28 6 157.1 12.8 171 3 2 -11 39.816 79.632 0.358 3.28 6 67.0 2.3 172 3 4 5 39.907 79.814 0.359 3.27 6 150.0 11.6 173 4 3 -5 39.907 79.814 0.359 3.27 6 144.6 10.8 174 0 0 15 40.005 80.01 0.359 3.25 2 102.9 1.8 175 3 3 -9 40.141 80.283 0.36 3.24 6 234.5 28.1 176 3 3 9 40.141 80.283 0.36 3.24 6 163.0 13.6 177 6 0 -6 40.507 81.014 0.363 3.19 6 443.3 98.9 178 6 0 6 40.507 81.014 0.363 3.19 6 287.6 41.6 179 1 5 8 40.624 81.247 0.364 3.18 6 129.5 8.4 180 5 1 -8 40.624 81.247 0.364 3.18 6 107.6 5.8 181 1 6 1 40.791 81.581 0.365 3.16 6 31.3 0.5 182 6 1 -1 40.791 81.581 0.365 3.16 6 168.1 14.1 183 1 2 14 40.928 81.857 0.366 3.15 6 161.8 13.0 184 2 1 -14 40.928 81.857 0.366 3.15 6 363.1 65.4 185 5 0 -10 41.019 82.038 0.367 3.14 6 104.2 5.4 186 1 6 -2 41.11 82.219 0.368 3.13 6 117.6 6.8 187 6 1 2 41.11 82.219 0.368 3.13 6 74.5 2.7 188 1 3 13 41.489 82.979 0.37 3.09 6 552.0 148.3 189 3 1 -13 41.489 82.979 0.37 3.09 6 7.4 0.0 190 1 1 -15 41.722 83.443 0.372 3.06 6 80.5 3.1 191 1 1 15 41.722 83.443 0.372 3.06 6 92.4 4.1 192 2 5 -6 42.22 84.439 0.376 3.02 6 66.8 2.1 193 2 5 6 42.22 84.439 0.376 3.02 6 23.4 0.3 194 5 2 -6 42.22 84.439 0.376 3.02 6 229.9 25.1 195 5 2 6 42.22 84.439 0.376 3.02 6 254.8 30.9 196 1 6 4 42.381 84.761 0.377 3.0 6 44.3 0.9 197 6 1 -4 42.381 84.761 0.377 3.0 6 104.5 5.2 198 3 4 -7 42.456 84.913 0.377 3.0 6 44.0 0.9 199 4 3 7 42.456 84.913 0.377 3.0 6 246.6 28.7 200 2 4 10 42.728 85.456 0.379 2.98 6 144.3 9.8 201 4 2 -10 42.728 85.456 0.379 2.98 6 307.0 44.2 202 4 0 13 43.196 86.391 0.383 2.94 6 256.6 30.5 203 5 0 11 43.241 86.481 0.383 2.94 6 40.4 0.8 204 1 6 -5 43.33 86.661 0.384 2.93 6 215.8 21.5 205 6 1 5 43.33 86.661 0.384 2.93 6 44.4 0.9 206 1 4 -12 43.396 86.793 0.384 2.92 6 59.7 1.6 207 1 4 12 43.396 86.793 0.384 2.92 6 131.8 8.0 208 4 1 -12 43.396 86.793 0.384 2.92 6 314.8 45.7 209 4 1 12 43.396 86.793 0.384 2.92 6 239.9 26.5 210 4 4 0 43.531 87.062 0.385 2.92 6 50.6 1.2 211 1 0 16 43.858 87.717 0.387 2.89 6 182.0 15.1 212 3 4 8 44.038 88.076 0.389 2.88 6 31.9 0.5 213 4 3 -8 44.038 88.076 0.389 2.88 6 128.2 7.5 214 3 5 1 44.203 88.406 0.39 2.87 6 107.2 5.2 215 5 3 -1 44.203 88.406 0.39 2.87 6 134.5 8.2 216 7 0 1 44.203 88.406 0.39 2.87 6 172.7 13.5 217 1 3 -14 44.339 88.679 0.391 2.86 6 278.9 35.1 218 3 1 14 44.339 88.679 0.391 2.86 6 321.3 46.6 219 1 5 -10 44.429 88.858 0.391 2.86 6 254.6 29.2 220 5 1 10 44.429 88.858 0.391 2.86 6 227.8 23.4 221 4 4 -3 44.479 88.958 0.392 2.86 6 100.4 4.5 222 4 4 3 44.479 88.958 0.392 2.86 6 33.2 0.5 223 3 5 -2 44.519 89.038 0.392 2.85 6 61.2 1.7 224 5 3 2 44.519 89.038 0.392 2.85 6 10.8 0.1 225 7 0 -2 44.519 89.038 0.392 2.85 6 61.2 1.7 226 2 3 -13 44.896 89.791 0.395 2.83 6 156.6 10.9 227 3 2 13 44.896 89.791 0.395 2.83 6 28.9 0.4 228 2 4 -11 44.94 89.881 0.395 2.83 6 25.3 0.3 229 4 2 11 44.94 89.881 0.395 2.83 6 40.5 0.7 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 6.215 12.43 8.2624 279.8 26.3 26.8 5.6 2 0 0 3 7.387 14.774 6.95697 206.6 19.4 19.8 5.6 3 1 0 2 7.543 15.085 6.81433 71.4 6.7 6.8 5.6 4 1 1 0 9.915 19.83 5.1947 283.5 26.7 27.0 5.6 5 2 0 1 11.735 23.471 4.39774 145.3 13.7 13.8 5.6 6 1 1 3 12.409 24.818 4.16236 14.5 1.4 1.4 5.6 7 2 0 2 12.504 25.009 4.1312 207.4 19.5 19.7 5.6 8 1 0 5 13.664 27.327 3.78654 140.0 13.2 13.3 5.6 9 0 0 6 14.9 29.801 3.47848 141.9 13.3 13.4 5.6 10 2 0 4 15.22 30.44 3.40716 981.0 92.3 92.7 5.6 11 2 1 1 15.455 30.911 3.35646 21.3 2.0 2.0 5.6 12 2 1 2 16.059 32.119 3.23337 77.8 7.3 7.3 5.6 13 2 0 5 16.997 33.993 3.0599 204.9 19.3 19.3 5.7 14 3 0 0 17.352 34.703 2.99916 520.4 48.9 49.0 5.7 15 1 1 6 18.027 36.054 2.89033 1063.3 100.0 100.0 5.7 16 2 1 4 18.298 36.595 2.84902 624.0 58.7 58.7 5.7 17 1 0 7 18.424 36.847 2.83021 133.8 12.6 12.6 5.7 18 3 0 3 18.952 37.903 2.75413 659.4 62.0 61.9 5.7 19 2 1 5 19.832 39.664 2.6365 290.8 27.3 27.3 5.7 20 2 2 0 20.144 40.287 2.59735 183.3 17.2 17.2 5.7 21 2 0 7 21.094 42.188 2.48528 23.3 2.2 2.2 5.7 22 1 3 1 21.161 42.322 2.4778 181.1 17.0 16.9 5.7 23 2 2 3 21.567 43.134 2.4333 346.1 32.6 32.3 5.7 24 1 3 2 21.626 43.251 2.42702 160.5 15.1 15.0 5.7 25 3 0 6 23.19 46.38 2.27144 53.9 5.1 5.0 5.7 26 1 3 4 23.411 46.822 2.25123 680.2 64.0 63.3 5.7 27 1 2 7 23.514 47.028 2.24192 75.2 7.1 7.0 5.7 28 4 0 1 23.575 47.15 2.23642 31.8 3.0 3.0 5.7 29 4 0 2 24.003 48.006 2.19887 15.6 1.5 1.4 5.7 30 1 3 5 24.683 49.367 2.14188 676.5 63.6 62.7 5.7 31 1 1 9 24.986 49.972 2.11757 171.6 16.1 15.9 5.7 32 2 2 6 25.454 50.908 2.08118 59.7 5.6 5.5 5.8 33 2 1 8 25.602 51.205 2.06993 23.0 2.2 2.1 5.8 34 4 0 4 25.66 51.32 2.0656 18.2 1.7 1.7 5.8 35 3 2 1 25.813 51.627 2.05414 30.0 2.8 2.8 5.8 36 1 0 10 26.1 52.201 2.03311 75.6 7.1 7.0 5.8 37 3 2 2 26.214 52.428 2.02493 48.9 4.6 4.5 5.8 38 4 0 5 26.853 53.707 1.98016 19.4 1.8 1.8 5.8 39 4 1 0 27.101 54.202 1.96341 178.5 16.8 16.5 5.8 40 3 2 4 27.775 55.551 1.91942 200.2 18.8 18.4 5.8 41 1 3 7 27.866 55.733 1.91364 111.5 10.5 10.3 5.8 42 2 0 10 28.193 56.386 1.89327 52.6 4.9 4.8 5.8 43 1 4 3 28.253 56.505 1.8896 115.1 10.8 10.6 5.8 44 3 2 5 28.909 57.817 1.85029 44.8 4.2 4.1 5.8 45 1 3 8 29.736 59.473 1.80331 565.5 53.2 51.7 5.8 46 4 0 7 29.876 59.751 1.79567 17.4 1.6 1.6 5.8 47 5 0 1 29.928 59.855 1.79285 24.5 2.3 2.2 5.8 48 1 2 10 30.188 60.376 1.77881 171.8 16.2 15.7 5.8 49 3 3 0 31.102 62.204 1.73157 26.8 2.5 2.4 5.8 50 2 2 9 31.136 62.273 1.72985 22.2 2.1 2.0 5.8 51 4 1 6 31.542 63.084 1.70984 345.4 32.5 31.4 5.9 52 5 0 4 31.722 63.443 1.70117 99.3 9.3 9.0 5.9 53 2 3 7 31.806 63.611 1.69714 44.4 4.2 4.0 5.9 54 4 2 1 31.856 63.712 1.69475 15.4 1.4 1.4 5.9 55 3 3 3 32.162 64.325 1.6803 10.9 1.0 1.0 5.9 56 5 0 5 32.771 65.542 1.65248 37.8 3.6 3.4 5.9 57 1 1 12 32.843 65.686 1.64926 101.3 9.5 9.2 5.9 58 2 4 4 33.592 67.183 1.61668 74.2 7.0 6.7 5.9 59 1 3 10 33.966 67.932 1.60096 662.5 62.3 59.8 5.9 60 1 5 2 34.063 68.126 1.59696 18.0 1.7 1.6 5.9 61 1 0 13 34.467 68.935 1.58049 46.2 4.3 4.2 5.9 62 4 2 5 34.612 69.223 1.57472 78.9 7.4 7.1 5.9 63 3 3 6 35.242 70.483 1.55013 145.7 13.7 13.1 5.9 64 1 5 4 35.411 70.823 1.54366 68.5 6.4 6.1 5.9 65 5 0 7 35.491 70.982 1.54064 12.1 1.1 1.1 5.9 66 4 0 10 35.777 71.554 1.52995 32.1 3.0 2.9 5.9 67 1 3 11 36.314 72.629 1.51037 89.9 8.5 8.0 6.0 68 5 1 5 36.408 72.817 1.507 27.2 2.6 2.4 6.0 69 6 0 0 36.618 73.235 1.49958 25.1 2.4 2.2 6.0 70 1 4 9 36.65 73.299 1.49846 72.9 6.9 6.5 6.0 71 4 2 7 37.27 74.54 1.47705 32.5 3.1 2.9 6.0 72 2 3 10 37.551 75.101 1.46762 38.1 3.6 3.4 6.0 73 6 0 3 37.602 75.204 1.46591 14.8 1.4 1.3 6.0 74 3 4 2 37.643 75.287 1.46454 55.6 5.2 5.0 6.0 75 1 2 13 38.032 76.064 1.4518 71.7 6.7 6.4 6.0 76 5 2 0 38.377 76.753 1.44075 764.3 71.9 67.8 6.0 77 4 2 8 38.896 77.792 1.42451 16.6 1.6 1.5 6.0 78 3 4 4 38.942 77.884 1.4231 77.4 7.3 6.9 6.0 79 5 1 7 39.019 78.038 1.42074 33.5 3.2 3.0 6.0 80 2 0 14 39.204 78.408 1.41511 31.8 3.0 2.8 6.0 81 2 5 3 39.346 78.692 1.41081 122.5 11.5 10.8 6.0 82 2 3 11 39.816 79.632 1.39689 15.1 1.4 1.3 6.0 83 3 4 5 39.907 79.814 1.39423 22.3 2.1 2.0 6.0 84 3 3 9 40.141 80.283 1.38745 41.6 3.9 3.7 6.0 85 6 0 6 40.507 81.014 1.37707 140.6 13.2 12.4 6.1 86 1 5 8 40.624 81.247 1.37379 14.2 1.3 1.2 6.1 87 6 1 1 40.791 81.581 1.36915 14.1 1.3 1.2 6.1 88 2 1 14 40.928 81.857 1.36535 78.4 7.4 6.9 6.1 89 1 3 13 41.489 82.979 1.35017 148.3 13.9 13.0 6.1 90 5 2 6 42.22 84.439 1.33109 58.4 5.5 5.1 6.1 91 4 3 7 42.456 84.913 1.32507 28.7 2.7 2.5 6.1 92 4 2 10 42.728 85.456 1.31825 54.0 5.1 4.7 6.1 93 4 0 13 43.196 86.391 1.30675 30.5 2.9 2.6 6.1 94 1 6 5 43.33 86.661 1.30349 22.4 2.1 1.9 6.1 95 4 1 12 43.396 86.793 1.3019 81.9 7.7 7.1 6.1 96 1 0 16 43.858 87.717 1.29094 15.1 1.4 1.3 6.2 97 7 0 1 44.203 88.406 1.28292 26.9 2.5 2.3 6.2 98 3 1 14 44.339 88.679 1.2798 81.7 7.7 7.0 6.2 99 1 5 10 44.429 88.858 1.27775 52.6 4.9 4.5 6.2 100 2 3 13 44.896 89.791 1.26727 11.3 1.1 1.0 6.2 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) |