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 *** *********************** COQUIMBITE 2, syn, f-coquimbite (Fe,Al)(2)[SO(4)](3).9H(2)O Hexagonal P 3(-)1c Z = 4 P3(-)1c 23 .5 .1907 Ref.Str.: Majzlan J., Navrotsky A., McCleskey R.B., Alpers C.N. (2006) * Eur. J. Mineral., 18, 175-186 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.9153 alpha = 90.0 b = 10.9153 beta = 90.0 c = 17.077 gamma = 120.0 Unit cell volume (cub. angs.) = 1762.03 Molar volume ( cub.cm/mol.) = 265.33 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 Al = 0.91, Fe = 0.09 2 0.3333 0.6667 0.25 0.0 Fe = 1.00 3 0.6667 0.3333 0.0033 0.0 Fe = 0.93, Al = 0.07 4 0.2451 0.4145 0.1225 0.0 S = 1.00 5 0.3191 0.3452 0.0918 0.0 O = 1.00 6 0.1056 0.3076 0.1552 0.0 O = 1.00 7 0.2235 0.4942 0.0587 0.0 O = 1.00 8 0.336 0.5145 0.1833 0.0 O = 1.00 9 0.1653 0.0702 0.0635 0.0 O = 1.00 10 0.4512 0.1187 0.2122 0.0 O = 1.00 11 0.5698 0.1613 0.0737 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 0.3333 0.6667 0.25 3 3 0.6667 0.3333 0.0033 4 4 0.2451 0.4145 0.1225 5 5 0.3191 0.3452 0.0918 6 6 0.1056 0.3076 0.1552 7 7 0.2235 0.4942 0.0587 8 8 0.336 0.5145 0.1833 9 9 0.1653 0.0702 0.0635 10 10 0.4512 0.1187 0.2122 11 11 0.5698 0.1613 0.0737 12 4 0.5855 0.8306 0.1225 13 4 0.1694 0.7549 0.1225 14 5 0.6548 0.9739 0.0918 15 5 0.0261 0.6809 0.0918 16 6 0.6924 0.798 0.1552 17 6 0.202 0.8944 0.1552 18 7 0.5058 0.7293 0.0587 19 7 0.2707 0.7765 0.0587 20 8 0.4855 0.8215 0.1833 21 8 0.1785 0.664 0.1833 22 9 0.9298 0.0951 0.0635 23 9 0.9049 0.8347 0.0635 24 10 0.8813 0.3325 0.2122 25 10 0.6675 0.5488 0.2122 26 11 0.8387 0.4085 0.0737 27 11 0.5915 0.4302 0.0737 28 1 0.0 0.0 0.5 29 2 0.6667 0.3333 0.75 30 3 0.3333 0.6667 0.5033 31 4 0.4145 0.2451 0.6225 32 5 0.3452 0.3191 0.5918 33 6 0.3076 0.1056 0.6552 34 7 0.4942 0.2235 0.5587 35 8 0.5145 0.336 0.6833 36 9 0.0702 0.1653 0.5635 37 10 0.1187 0.4512 0.7122 38 11 0.1613 0.5698 0.5737 39 4 0.8306 0.5855 0.6225 40 4 0.7549 0.1694 0.6225 41 5 0.9739 0.6548 0.5918 42 5 0.6809 0.0261 0.5918 43 6 0.798 0.6924 0.6552 44 6 0.8944 0.202 0.6552 45 7 0.7293 0.5058 0.5587 46 7 0.7765 0.2707 0.5587 47 8 0.8215 0.4855 0.6833 48 8 0.664 0.1785 0.6833 49 9 0.0951 0.9298 0.5635 50 9 0.8347 0.9049 0.5635 51 10 0.3325 0.8813 0.7122 52 10 0.5488 0.6675 0.7122 53 11 0.4085 0.8387 0.5737 54 11 0.4302 0.5915 0.5737 55 3 0.3333 0.6667 0.9967 56 4 0.7549 0.5855 0.8775 57 5 0.6809 0.6548 0.9082 58 6 0.8944 0.6924 0.8448 59 7 0.7765 0.5058 0.9413 60 8 0.664 0.4855 0.8167 61 9 0.8347 0.9298 0.9365 62 10 0.5488 0.8813 0.7878 63 11 0.4302 0.8387 0.9263 64 4 0.4145 0.1694 0.8775 65 4 0.8306 0.2451 0.8775 66 5 0.3452 0.0261 0.9082 67 5 0.9739 0.3191 0.9082 68 6 0.3076 0.202 0.8448 69 6 0.798 0.1056 0.8448 70 7 0.4942 0.2707 0.9413 71 7 0.7293 0.2235 0.9413 72 8 0.5145 0.1785 0.8167 73 8 0.8215 0.336 0.8167 74 9 0.0702 0.9049 0.9365 75 9 0.0951 0.1653 0.9365 76 10 0.1187 0.6675 0.7878 77 10 0.3325 0.4512 0.7878 78 11 0.1613 0.5915 0.9263 79 11 0.4085 0.5698 0.9263 80 3 0.6667 0.3333 0.4967 81 4 0.5855 0.7549 0.3775 82 5 0.6548 0.6809 0.4082 83 6 0.6924 0.8944 0.3448 84 7 0.5058 0.7765 0.4413 85 8 0.4855 0.664 0.3167 86 9 0.9298 0.8347 0.4365 87 10 0.8813 0.5488 0.2878 88 11 0.8387 0.4302 0.4263 89 4 0.1694 0.4145 0.3775 90 4 0.2451 0.8306 0.3775 91 5 0.0261 0.3452 0.4082 92 5 0.3191 0.9739 0.4082 93 6 0.202 0.3076 0.3448 94 6 0.1056 0.798 0.3448 95 7 0.2707 0.4942 0.4413 96 7 0.2235 0.7293 0.4413 97 8 0.1785 0.5145 0.3167 98 8 0.336 0.8215 0.3167 99 9 0.9049 0.0702 0.4365 100 9 0.1653 0.0951 0.4365 101 10 0.6675 0.1187 0.2878 102 10 0.4512 0.3325 0.2878 103 11 0.5915 0.1613 0.4263 104 11 0.5698 0.4085 0.4263 X-ray density (g/cm cub.) = 1.99 MU (1/cm) = 92.197 Mass attenuation coefficient (cm**2/g) = 46.286 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al ,Fe 2.592 6 1.9068 9 1.9067 9 1.9068 9 1.9068 9 1.9067 9 1.9068 9 2 Fe 2.592 6 2.0262 8 2.0261 8 2.026 8 2.0262 8 2.0261 8 2.026 8 3 Fe ,Al 2.592 6 2.0258 11 2.0258 11 2.0258 11 1.961 7 1.961 7 1.9608 7 4 S 1.98 4 1.4527 5 1.4884 6 1.4848 7 1.4734 8 5 O 3.264 5 2.4114 6 2.3981 7 2.3558 8 2.6501 9 2.6531 11 6 O 3.264 5 2.4114 5 2.4288 7 2.4445 8 2.6578 9 2.7714 10 7 O 3.264 8 2.3981 5 2.4288 6 2.4109 8 2.8588 7 2.8588 7 3.0189 8 2.7244 11 2.8643 11 8 O 3.264 8 2.3558 5 2.4445 6 2.4109 7 3.0189 7 2.9023 8 2.9023 8 2.8022 8 2.8539 8 9 O 3.264 6 2.6501 5 2.6578 6 2.7166 9 2.7166 9 2.6765 9 2.6766 9 10 O 3.264 4 2.6238 11 2.7714 6 2.691 10 2.6669 10 11 O 3.264 6 2.6238 10 2.6531 5 2.8241 11 2.8241 11 2.8644 7 2.7243 7 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 0 5.43 10.859 0.053 220.4 6 99.1 418.0 2 0 0 2 6.013 12.026 0.059 179.28 2 126.7 185.4 3 1 0 1 6.209 12.418 0.06 168.02 12 129.6 1090.6 4 1 0 2 8.115 16.23 0.079 97.42 12 38.7 56.5 5 1 1 0 9.433 18.866 0.092 71.53 6 152.5 321.6 6 1 0 3 10.569 21.139 0.103 56.54 12 27.8 16.9 7 2 0 0 10.909 21.817 0.106 52.94 6 129.2 170.9 8 1 1 -2 11.216 22.432 0.109 49.97 6 47.4 21.7 9 1 1 2 11.216 22.432 0.109 49.97 6 173.4 290.4 10 2 0 1 11.324 22.648 0.11 48.98 12 65.0 79.9 11 0 0 4 12.094 24.188 0.117 42.69 2 100.0 27.5 12 2 0 2 12.492 24.984 0.121 39.88 12 7.4 0.9 13 1 0 4 13.291 26.581 0.129 34.99 12 42.2 24.1 14 2 0 3 14.24 28.479 0.138 30.23 12 157.5 290.0 15 2 1 0 14.498 28.996 0.14 29.09 12 65.5 48.2 16 2 1 -1 14.819 29.638 0.143 27.76 12 119.9 154.3 17 2 1 1 14.819 29.638 0.143 27.76 12 1.2 0.0 18 1 1 -4 15.426 30.853 0.149 25.47 6 135.9 90.9 19 1 1 4 15.426 30.853 0.149 25.47 6 276.9 377.5 20 2 1 -2 15.746 31.493 0.152 24.37 12 22.7 4.8 21 2 1 2 15.746 31.493 0.152 24.37 12 43.3 17.6 22 1 0 5 16.168 32.337 0.156 23.01 12 53.2 25.2 23 2 0 4 16.399 32.798 0.158 22.32 12 35.6 10.9 24 3 0 0 16.491 32.982 0.159 22.05 6 49.8 10.6 25 3 0 1 16.778 33.555 0.161 21.24 12 110.3 99.8 26 2 1 -3 17.192 34.384 0.165 20.14 12 150.6 176.6 27 2 1 3 17.192 34.384 0.165 20.14 12 23.9 4.5 28 3 0 2 17.613 35.225 0.169 19.11 12 57.1 24.1 29 0 0 6 18.317 36.633 0.176 17.53 2 73.4 6.1 30 2 0 5 18.851 37.702 0.181 16.46 12 135.6 116.9 31 3 0 3 18.933 37.865 0.181 16.3 12 199.2 249.9 32 2 1 -4 19.053 38.107 0.182 16.07 12 109.0 73.9 33 2 1 4 19.053 38.107 0.182 16.07 12 83.6 43.4 34 2 2 0 19.134 38.268 0.183 15.92 6 46.3 6.6 35 1 0 6 19.16 38.32 0.183 15.88 12 2.8 0.0 36 3 1 0 19.948 39.896 0.191 14.52 12 36.0 7.3 37 2 2 -2 20.128 40.256 0.192 14.23 6 53.5 7.9 38 2 2 2 20.128 40.256 0.192 14.23 6 3.0 0.0 39 3 1 -1 20.192 40.384 0.193 14.13 12 38.4 8.1 40 3 1 1 20.192 40.384 0.193 14.13 12 14.4 1.1 41 3 0 4 20.659 41.319 0.197 13.43 12 151.1 118.5 42 1 1 -6 20.759 41.518 0.198 13.29 6 114.7 33.8 43 1 1 6 20.759 41.518 0.198 13.29 6 38.4 3.8 44 3 1 -2 20.909 41.818 0.199 13.07 12 27.3 3.8 45 3 1 2 20.909 41.818 0.199 13.07 12 60.1 18.3 46 2 1 -5 21.241 42.483 0.203 12.62 12 39.2 7.5 47 2 1 5 21.241 42.483 0.203 12.62 12 16.2 1.3 48 2 0 6 21.521 43.043 0.205 12.25 12 31.1 4.6 49 3 1 -3 22.062 44.125 0.21 11.59 12 89.5 35.9 50 3 1 3 22.062 44.125 0.21 11.59 12 58.2 15.2 51 4 0 0 22.24 44.48 0.212 11.38 6 75.4 12.5 52 1 0 7 22.251 44.501 0.212 11.37 12 24.3 2.6 53 4 0 1 22.464 44.927 0.214 11.13 12 36.1 5.6 54 3 0 5 22.72 45.439 0.216 10.85 12 69.5 20.2 55 2 2 -4 22.894 45.787 0.217 10.66 6 200.8 83.1 56 2 2 4 22.894 45.787 0.217 10.66 6 20.6 0.9 57 4 0 2 23.124 46.248 0.22 10.42 12 24.5 2.4 58 3 1 -4 23.601 47.202 0.224 9.95 12 35.9 5.0 59 3 1 4 23.601 47.202 0.224 9.95 12 38.8 5.8 60 2 1 -6 23.69 47.381 0.225 9.87 12 34.4 4.5 61 2 1 6 23.69 47.381 0.225 9.87 12 32.1 3.9 62 4 0 3 24.193 48.386 0.229 9.41 12 6.8 0.2 63 3 2 0 24.359 48.718 0.231 9.26 12 57.6 11.9 64 2 0 7 24.369 48.737 0.231 9.25 12 13.1 0.6 65 3 2 -1 24.567 49.135 0.232 9.08 12 32.6 3.7 66 3 2 1 24.567 49.135 0.232 9.08 12 54.3 10.3 67 0 0 8 24.773 49.546 0.234 8.91 2 2.5 0.0 68 3 0 6 25.055 50.11 0.237 8.69 12 31.2 3.3 69 3 2 -2 25.185 50.37 0.238 8.58 12 52.4 9.1 70 3 2 2 25.185 50.37 0.238 8.58 12 11.3 0.4 71 1 0 8 25.441 50.881 0.24 8.39 12 28.0 2.5 72 3 1 -5 25.474 50.947 0.24 8.37 12 93.1 28.0 73 3 1 5 25.474 50.947 0.24 8.37 12 42.7 5.9 74 4 0 4 25.633 51.266 0.242 8.25 12 28.1 2.5 75 4 1 0 25.697 51.394 0.242 8.2 12 92.1 26.9 76 4 1 -1 25.898 51.796 0.244 8.06 12 60.0 11.2 77 4 1 1 25.898 51.796 0.244 8.06 12 11.5 0.4 78 3 2 -3 26.191 52.382 0.247 7.85 12 37.1 4.2 79 3 2 3 26.191 52.382 0.247 7.85 12 2.1 0.0 80 2 1 -7 26.357 52.714 0.248 7.74 12 71.1 15.1 81 2 1 7 26.357 52.714 0.248 7.74 12 11.3 0.4 82 4 1 -2 26.493 52.986 0.249 7.65 12 53.7 8.5 83 4 1 2 26.493 52.986 0.249 7.65 12 21.9 1.4 84 1 1 -8 26.74 53.479 0.252 7.49 6 88.1 11.2 85 1 1 8 26.74 53.479 0.252 7.49 6 1.2 0.0 86 2 2 -6 27.007 54.014 0.254 7.32 6 178.5 45.1 87 2 2 6 27.007 54.014 0.254 7.32 6 82.4 9.6 88 2 0 8 27.373 54.745 0.257 7.1 12 78.9 17.1 89 4 0 5 27.404 54.808 0.257 7.08 12 44.3 5.4 90 4 1 -3 27.465 54.93 0.258 7.05 12 1.3 0.0 91 4 1 3 27.465 54.93 0.258 7.05 12 133.9 48.8 92 3 2 -4 27.556 55.112 0.259 6.99 12 21.8 1.3 93 3 2 4 27.556 55.112 0.259 6.99 12 36.8 3.7 94 3 0 7 27.626 55.251 0.259 6.95 12 44.3 5.3 95 3 1 -6 27.636 55.272 0.259 6.95 12 27.4 2.0 96 3 1 6 27.636 55.272 0.259 6.95 12 57.8 9.0 97 5 0 0 28.237 56.473 0.264 6.62 6 31.3 1.3 98 5 0 1 28.425 56.849 0.266 6.52 12 4.8 0.1 99 1 0 9 28.738 57.476 0.269 6.36 12 62.1 9.5 100 4 1 -4 28.789 57.577 0.269 6.33 12 185.0 83.8 101 4 1 4 28.789 57.577 0.269 6.33 12 115.2 32.5 102 5 0 2 28.984 57.969 0.271 6.24 12 31.9 2.4 103 2 1 -8 29.217 58.433 0.273 6.13 12 48.8 5.6 104 2 1 8 29.217 58.433 0.273 6.13 12 22.0 1.1 105 3 2 -5 29.247 58.493 0.273 6.11 12 19.9 0.9 106 3 2 5 29.247 58.493 0.273 6.11 12 9.9 0.2 107 3 3 0 29.451 58.901 0.275 6.02 6 194.8 44.1 108 4 0 6 29.469 58.938 0.275 6.01 12 17.4 0.7 109 5 0 3 29.902 59.805 0.279 5.82 12 8.4 0.2 110 4 2 0 30.046 60.092 0.28 5.75 12 21.5 1.0 111 3 1 -7 30.054 60.109 0.28 5.75 12 49.2 5.4 112 3 1 7 30.054 60.109 0.28 5.75 12 68.5 10.4 113 3 3 -2 30.179 60.359 0.281 5.7 6 160.8 28.5 114 3 3 2 30.179 60.359 0.281 5.7 6 130.5 18.7 115 4 2 -1 30.227 60.454 0.281 5.68 12 31.4 2.2 116 4 2 1 30.227 60.454 0.281 5.68 12 72.2 11.4 117 3 0 8 30.406 60.812 0.283 5.6 12 142.5 44.0 118 4 1 -5 30.435 60.871 0.283 5.59 12 57.0 7.0 119 4 1 5 30.435 60.871 0.283 5.59 12 130.0 36.5 120 2 0 9 30.529 61.057 0.284 5.55 12 40.8 3.6 121 4 2 -2 30.766 61.532 0.286 5.46 12 34.5 2.5 122 4 2 2 30.766 61.532 0.286 5.46 12 33.8 2.4 123 5 0 4 31.16 62.32 0.289 5.31 12 99.4 20.3 124 3 2 -6 31.234 62.468 0.29 5.28 12 95.2 18.5 125 3 2 6 31.234 62.468 0.29 5.28 12 31.3 2.0 126 0 0 10 31.586 63.172 0.293 5.15 2 41.7 0.6 127 4 2 -3 31.653 63.306 0.293 5.13 12 23.2 1.1 128 4 2 3 31.653 63.306 0.293 5.13 12 45.4 4.1 129 5 1 0 31.792 63.584 0.294 5.08 12 74.2 10.8 130 4 0 7 31.8 63.6 0.295 5.07 12 86.1 14.5 131 5 1 -1 31.967 63.934 0.296 5.02 12 26.8 1.4 132 5 1 1 31.967 63.934 0.296 5.02 12 18.1 0.6 133 2 2 -8 32.141 64.281 0.297 4.96 6 147.5 20.9 134 2 2 8 32.141 64.281 0.297 4.96 6 292.8 82.2 135 1 0 10 32.158 64.316 0.298 4.95 12 37.4 2.7 136 2 1 -9 32.26 64.519 0.298 4.92 12 81.7 12.7 137 2 1 9 32.26 64.519 0.298 4.92 12 51.6 5.1 138 3 3 -4 32.307 64.613 0.299 4.9 6 92.2 8.1 139 3 3 4 32.307 64.613 0.299 4.9 6 4.9 0.0 140 4 1 -6 32.379 64.759 0.299 4.88 12 74.1 10.3 141 4 1 6 32.379 64.759 0.299 4.88 12 98.8 18.4 142 5 1 -2 32.49 64.98 0.3 4.84 12 50.4 4.8 143 5 1 2 32.49 64.98 0.3 4.84 12 79.9 11.9 144 3 1 -8 32.707 65.415 0.302 4.77 12 71.2 9.4 145 3 1 8 32.707 65.415 0.302 4.77 12 51.9 5.0 146 5 0 5 32.735 65.471 0.302 4.77 12 0.6 0.0 147 4 2 -4 32.872 65.744 0.303 4.72 12 59.4 6.4 148 4 2 4 32.872 65.744 0.303 4.72 12 18.7 0.6 149 1 1 -10 33.286 66.573 0.307 4.6 6 22.0 0.4 150 1 1 10 33.286 66.573 0.307 4.6 6 9.9 0.1 151 5 1 -3 33.351 66.703 0.307 4.58 12 70.7 8.9 152 5 1 3 33.351 66.703 0.307 4.58 12 49.2 4.3 153 3 0 9 33.386 66.772 0.308 4.57 12 9.0 0.1 154 3 2 -7 33.494 66.989 0.308 4.54 12 79.1 11.0 155 3 2 7 33.494 66.989 0.308 4.54 12 99.1 17.2 156 2 0 10 33.843 67.686 0.311 4.44 12 25.3 1.1 157 4 0 8 34.378 68.757 0.316 4.3 12 25.4 1.1 158 4 2 -5 34.406 68.812 0.316 4.29 12 29.3 1.4 159 4 2 5 34.406 68.812 0.316 4.29 12 8.8 0.1 160 5 1 -4 34.539 69.078 0.317 4.26 12 5.6 0.1 161 5 1 4 34.539 69.078 0.317 4.26 12 36.8 2.2 162 6 0 0 34.592 69.185 0.317 4.24 6 135.6 15.1 163 4 1 -7 34.6 69.201 0.317 4.24 12 118.2 22.9 164 4 1 7 34.6 69.201 0.317 4.24 12 8.3 0.1 165 5 0 6 34.609 69.219 0.317 4.24 12 23.0 0.9 166 6 0 1 34.76 69.521 0.319 4.2 12 22.3 0.8 167 4 3 0 35.139 70.279 0.322 4.11 12 22.2 0.8 168 6 0 2 35.262 70.524 0.323 4.08 12 4.8 0.0 169 4 3 -1 35.306 70.612 0.323 4.07 12 31.7 1.6 170 4 3 1 35.306 70.612 0.323 4.07 12 9.4 0.1 171 2 1 -10 35.488 70.976 0.325 4.03 12 0.5 0.0 172 2 1 10 35.488 70.976 0.325 4.03 12 30.5 1.4 173 3 1 -9 35.585 71.169 0.325 4.01 12 13.8 0.3 174 3 1 9 35.585 71.169 0.325 4.01 12 49.4 3.8 175 3 3 -6 35.699 71.398 0.326 3.98 6 94.9 6.9 176 3 3 6 35.699 71.398 0.326 3.98 6 12.0 0.1 177 1 0 11 35.724 71.447 0.326 3.98 12 19.2 0.6 178 4 3 -2 35.805 71.609 0.327 3.96 12 39.2 2.4 179 4 3 2 35.805 71.609 0.327 3.96 12 49.5 3.7 180 3 2 -8 36.012 72.025 0.329 3.92 12 70.2 7.5 181 3 2 8 36.012 72.025 0.329 3.92 12 77.1 9.0 182 5 1 -5 36.039 72.078 0.329 3.91 12 29.9 1.3 183 5 1 5 36.039 72.078 0.329 3.91 12 12.1 0.2 184 6 0 3 36.092 72.183 0.329 3.9 12 15.5 0.4 185 5 2 0 36.222 72.444 0.33 3.87 12 126.5 23.9 186 4 2 -6 36.239 72.478 0.33 3.87 12 35.7 1.9 187 4 2 6 36.239 72.478 0.33 3.87 12 11.6 0.2 188 5 2 -1 36.387 72.774 0.332 3.84 12 58.8 5.1 189 5 2 1 36.387 72.774 0.332 3.84 12 52.4 4.1 190 3 0 10 36.567 73.133 0.333 3.8 12 94.3 13.1 191 4 3 -3 36.629 73.258 0.334 3.79 12 45.5 3.0 192 4 3 3 36.629 73.258 0.334 3.79 12 42.6 2.7 193 5 0 7 36.766 73.533 0.335 3.76 12 18.3 0.5 194 5 2 -2 36.879 73.759 0.335 3.74 12 124.3 22.3 195 5 2 2 36.879 73.759 0.335 3.74 12 15.9 0.4 196 4 1 -8 37.085 74.169 0.337 3.7 12 154.4 34.1 197 4 1 8 37.085 74.169 0.337 3.7 12 144.3 29.8 198 4 0 9 37.196 74.392 0.338 3.68 12 5.2 0.0 199 6 0 4 37.24 74.481 0.338 3.68 12 120.0 20.5 200 2 0 11 37.333 74.665 0.339 3.66 12 48.2 3.3 201 5 2 -3 37.695 75.389 0.342 3.6 12 5.5 0.0 202 5 2 3 37.695 75.389 0.342 3.6 12 4.7 0.0 203 4 3 -4 37.771 75.543 0.342 3.58 12 34.8 1.7 204 4 3 4 37.771 75.543 0.342 3.58 12 14.7 0.3 205 5 1 -6 37.839 75.679 0.343 3.57 12 59.9 4.9 206 5 1 6 37.839 75.679 0.343 3.57 12 66.6 6.1 207 2 2 -10 38.162 76.324 0.345 3.52 6 10.9 0.1 208 2 2 10 38.162 76.324 0.345 3.52 6 24.9 0.4 209 6 1 0 38.351 76.703 0.347 3.49 12 44.3 2.6 210 4 2 -7 38.359 76.718 0.347 3.49 12 83.2 9.3 211 4 2 7 38.359 76.718 0.347 3.49 12 26.3 0.9 212 6 1 -1 38.513 77.025 0.348 3.46 12 17.1 0.4 213 6 1 1 38.513 77.025 0.348 3.46 12 89.5 10.7 214 3 1 -10 38.689 77.378 0.349 3.44 12 36.1 1.7 215 3 1 10 38.689 77.378 0.349 3.44 12 13.6 0.2 216 6 0 5 38.699 77.398 0.35 3.43 12 11.8 0.2 217 3 2 -9 38.783 77.565 0.35 3.42 12 56.6 4.2 218 3 2 9 38.783 77.565 0.35 3.42 12 51.9 3.6 219 5 2 -4 38.826 77.652 0.35 3.41 12 110.5 16.1 220 5 2 4 38.826 77.652 0.35 3.41 12 114.8 17.4 221 2 1 -11 38.917 77.835 0.351 3.4 12 43.6 2.5 222 2 1 11 38.917 77.835 0.351 3.4 12 46.6 2.9 223 0 0 12 38.942 77.884 0.351 3.4 2 60.6 0.8 224 6 1 -2 38.996 77.991 0.352 3.39 12 59.4 4.6 225 6 1 2 38.996 77.991 0.352 3.39 12 64.2 5.4 226 5 0 8 39.197 78.395 0.353 3.36 12 43.8 2.5 227 4 3 -5 39.224 78.447 0.353 3.36 12 4.8 0.0 228 4 3 5 39.224 78.447 0.353 3.36 12 95.2 11.7 229 1 0 12 39.466 78.932 0.355 3.32 12 11.2 0.2 230 6 1 -3 39.797 79.594 0.358 3.28 12 11.8 0.2 231 6 1 3 39.797 79.594 0.358 3.28 12 79.2 8.0 232 4 1 -9 39.829 79.658 0.358 3.28 12 1.5 0.0 233 4 1 9 39.829 79.658 0.358 3.28 12 98.7 12.3 234 5 1 -7 39.931 79.861 0.359 3.26 12 0.8 0.0 235 5 1 7 39.931 79.861 0.359 3.26 12 33.8 1.4 236 3 0 11 39.963 79.926 0.359 3.26 12 6.2 0.0 237 3 3 -8 40.241 80.482 0.361 3.22 6 177.1 19.5 238 3 3 8 40.241 80.482 0.361 3.22 6 60.5 2.3 239 4 0 10 40.257 80.514 0.361 3.22 12 19.4 0.5 240 5 2 -5 40.267 80.534 0.361 3.22 12 9.2 0.1 241 5 2 5 40.267 80.534 0.361 3.22 12 23.0 0.7 242 6 0 6 40.46 80.919 0.363 3.2 12 67.4 5.6 243 1 1 -12 40.508 81.016 0.363 3.19 6 49.5 1.5 244 1 1 12 40.508 81.016 0.363 3.19 6 167.8 17.4 245 4 2 -8 40.761 81.521 0.365 3.16 12 29.9 1.1 246 4 2 8 40.761 81.521 0.365 3.16 12 5.2 0.0 247 6 1 -4 40.912 81.824 0.366 3.15 12 1.5 0.0 248 6 1 4 40.912 81.824 0.366 3.15 12 23.5 0.7 249 4 4 0 40.962 81.925 0.366 3.14 6 129.5 10.2 250 4 3 -6 40.978 81.957 0.367 3.14 12 8.7 0.1 251 4 3 6 40.978 81.957 0.367 3.14 12 7.9 0.1 252 2 0 12 41.027 82.053 0.367 3.14 12 0.4 0.0 253 5 3 0 41.48 82.96 0.37 3.09 12 12.3 0.2 254 7 0 0 41.48 82.96 0.37 3.09 6 11.7 0.1 255 4 4 -2 41.597 83.193 0.371 3.08 6 8.9 0.0 256 4 4 2 41.597 83.193 0.371 3.08 6 194.8 22.6 257 5 3 -1 41.638 83.277 0.371 3.07 12 19.2 0.4 258 5 3 1 41.638 83.277 0.371 3.07 12 40.7 2.0 259 7 0 1 41.638 83.277 0.371 3.07 12 73.5 6.4 260 3 2 -10 41.811 83.623 0.373 3.06 12 52.2 3.2 261 3 2 10 41.811 83.623 0.373 3.06 12 32.5 1.2 262 5 0 9 41.903 83.806 0.373 3.05 12 30.2 1.1 263 5 2 -6 42.012 84.024 0.374 3.04 12 21.8 0.6 264 5 2 6 42.012 84.024 0.374 3.04 12 72.3 6.1 265 3 1 -11 42.036 84.071 0.374 3.03 12 44.2 2.3 266 3 1 11 42.036 84.071 0.374 3.03 12 69.7 5.7 267 5 3 -2 42.113 84.225 0.375 3.03 12 11.6 0.2 268 5 3 2 42.113 84.225 0.375 3.03 12 11.4 0.2 269 7 0 2 42.113 84.225 0.375 3.03 12 7.4 0.1 270 5 1 -8 42.311 84.622 0.376 3.01 12 33.0 1.3 271 5 1 8 42.311 84.622 0.376 3.01 12 18.9 0.4 272 6 1 -5 42.337 84.673 0.376 3.01 12 91.3 9.7 273 6 1 5 42.337 84.673 0.376 3.01 12 9.8 0.1 274 6 0 7 42.519 85.038 0.378 2.99 12 4.6 0.0 275 2 1 -12 42.575 85.151 0.378 2.99 12 84.7 8.3 276 2 1 12 42.575 85.151 0.378 2.99 12 99.6 11.5 277 4 1 -10 42.842 85.684 0.38 2.97 12 115.1 15.2 278 4 1 10 42.842 85.684 0.38 2.97 12 17.1 0.3 279 5 3 -3 42.902 85.803 0.381 2.96 12 91.7 9.6 280 5 3 3 42.902 85.803 0.381 2.96 12 41.1 1.9 281 7 0 3 42.902 85.803 0.381 2.96 12 13.9 0.2 282 6 2 0 43.026 86.052 0.381 2.95 12 16.7 0.3 283 4 3 -7 43.034 86.067 0.381 2.95 12 23.6 0.6 284 4 3 7 43.034 86.067 0.381 2.95 12 70.9 5.7 285 6 2 -1 43.184 86.367 0.383 2.94 12 14.2 0.2 286 6 2 1 43.184 86.367 0.383 2.94 12 97.4 10.8 287 1 0 13 43.429 86.858 0.384 2.92 12 6.1 0.0 288 4 2 -9 43.447 86.895 0.384 2.92 12 13.5 0.2 289 4 2 9 43.447 86.895 0.384 2.92 12 73.9 6.2 290 4 4 -4 43.49 86.98 0.385 2.92 6 115.6 7.5 291 4 4 4 43.49 86.98 0.385 2.92 6 203.9 23.4 292 4 0 11 43.579 87.159 0.385 2.91 12 43.6 2.1 293 3 0 12 43.604 87.207 0.386 2.91 12 147.3 24.4 294 6 2 -2 43.656 87.312 0.386 2.91 12 11.6 0.1 295 6 2 2 43.656 87.312 0.386 2.91 12 31.6 1.1 296 5 3 -4 44.004 88.007 0.388 2.88 12 12.9 0.2 297 5 3 4 44.004 88.007 0.388 2.88 12 40.1 1.8 298 7 0 4 44.004 88.007 0.388 2.88 12 54.8 3.4 299 5 2 -7 44.061 88.122 0.389 2.88 12 15.2 0.3 300 5 2 7 44.061 88.122 0.389 2.88 12 39.8 1.8 301 6 1 -6 44.069 88.139 0.389 2.88 12 34.4 1.3 302 6 1 6 44.069 88.139 0.389 2.88 12 26.3 0.8 303 6 2 -3 44.442 88.885 0.391 2.86 12 3.0 0.0 304 6 2 3 44.442 88.885 0.391 2.86 12 65.4 4.7 305 6 0 8 44.88 89.76 0.394 2.83 12 49.2 2.6 306 5 0 10 44.896 89.792 0.395 2.83 12 18.9 0.4 307 2 0 13 44.969 89.938 0.395 2.83 12 23.1 0.6 308 5 1 -9 44.987 89.974 0.395 2.83 12 26.2 0.8 309 5 1 9 44.987 89.974 0.395 2.83 12 26.0 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 0 5.43 10.859 9.45293 418.0 38.3 38.4 5.6 2 0 0 2 6.013 12.026 8.5385 185.4 17.0 17.0 5.6 3 1 0 1 6.209 12.418 8.27039 1090.6 100.0 100.0 5.6 4 1 0 2 8.115 16.23 6.33632 56.5 5.2 5.2 5.6 5 1 1 0 9.433 18.866 5.45765 321.6 29.5 29.4 5.6 6 1 0 3 10.569 21.139 4.87645 16.9 1.5 1.5 5.6 7 2 0 0 10.909 21.817 4.72646 170.9 15.7 15.6 5.6 8 1 1 2 11.216 22.432 4.59853 312.0 28.6 28.4 5.6 9 2 0 1 11.324 22.648 4.55521 79.9 7.3 7.3 5.6 10 0 0 4 12.094 24.188 4.26925 27.5 2.5 2.5 5.6 11 1 0 4 13.291 26.581 3.89084 24.1 2.2 2.2 5.6 12 2 0 3 14.24 28.479 3.63635 290.0 26.6 26.3 5.6 13 2 1 0 14.498 28.996 3.57287 48.2 4.4 4.4 5.6 14 2 1 1 14.819 29.638 3.49715 154.3 14.2 14.0 5.6 15 1 1 4 15.426 30.853 3.36264 468.3 42.9 42.4 5.6 16 2 1 2 15.746 31.493 3.29595 22.5 2.1 2.0 5.6 17 1 0 5 16.168 32.337 3.21217 25.2 2.3 2.3 5.6 18 2 0 4 16.399 32.798 3.16816 10.9 1.0 1.0 5.6 19 3 0 1 16.778 33.555 3.09867 99.8 9.2 9.0 5.7 20 2 1 3 17.192 34.384 3.02616 181.0 16.6 16.3 5.7 21 3 0 2 17.613 35.225 2.95611 24.1 2.2 2.2 5.7 22 2 0 5 18.851 37.702 2.76828 116.9 10.7 10.5 5.7 23 3 0 3 18.933 37.865 2.7568 249.9 22.9 22.5 5.7 24 2 1 4 19.053 38.107 2.73996 117.3 10.8 10.5 5.7 25 3 0 4 20.659 41.319 2.53523 118.5 10.9 10.6 5.7 26 1 1 6 20.759 41.518 2.52362 37.5 3.4 3.4 5.7 27 3 1 2 20.909 41.818 2.50628 22.0 2.0 2.0 5.7 28 3 1 3 22.062 44.125 2.38133 51.1 4.7 4.6 5.7 29 4 0 0 22.24 44.48 2.36323 15.1 1.4 1.3 5.7 30 3 0 5 22.72 45.439 2.31592 20.2 1.9 1.8 5.7 31 2 2 4 22.894 45.787 2.29927 84.0 7.7 7.5 5.7 32 3 2 0 24.359 48.718 2.16865 12.5 1.1 1.1 5.7 33 3 2 1 24.567 49.135 2.15137 14.1 1.3 1.3 5.7 34 3 1 5 25.474 50.947 2.07968 34.0 3.1 3.0 5.8 35 4 1 0 25.697 51.394 2.0628 26.9 2.5 2.4 5.8 36 4 1 1 25.898 51.796 2.04791 11.6 1.1 1.0 5.8 37 2 1 7 26.357 52.714 2.01472 15.5 1.4 1.4 5.8 38 1 1 8 26.74 53.479 1.98797 11.2 1.0 1.0 5.8 39 2 2 6 27.007 54.014 1.96975 54.7 5.0 4.8 5.8 40 2 0 8 27.373 54.745 1.94542 17.1 1.6 1.5 5.8 41 4 1 3 27.465 54.93 1.93938 48.8 4.5 4.3 5.8 42 3 1 6 27.636 55.272 1.92833 16.3 1.5 1.4 5.8 43 4 1 4 28.789 57.577 1.85735 116.3 10.7 10.2 5.8 44 3 3 0 29.451 58.901 1.81922 44.8 4.1 3.9 5.8 45 3 1 7 30.054 60.109 1.78598 16.8 1.5 1.5 5.8 46 3 3 2 30.179 60.359 1.77928 47.2 4.3 4.1 5.8 47 4 2 1 30.227 60.454 1.77674 13.6 1.2 1.2 5.8 48 3 0 8 30.406 60.812 1.76727 44.0 4.0 3.8 5.8 49 4 1 5 30.435 60.871 1.76573 43.6 4.0 3.8 5.8 50 5 0 4 31.16 62.32 1.72867 20.3 1.9 1.8 5.8 51 3 2 6 31.234 62.468 1.72497 20.5 1.9 1.8 5.8 52 4 0 7 31.8 63.6 1.6974 25.3 2.3 2.2 5.9 53 2 2 8 32.141 64.281 1.68132 105.7 9.7 9.2 5.9 54 2 1 9 32.26 64.519 1.67579 17.8 1.6 1.5 5.9 55 4 1 6 32.379 64.759 1.67025 28.7 2.6 2.5 5.9 56 5 1 2 32.49 64.98 1.6652 16.7 1.5 1.5 5.9 57 3 1 8 32.707 65.415 1.65534 14.3 1.3 1.2 5.9 58 5 1 3 33.351 66.703 1.62697 13.1 1.2 1.1 5.9 59 3 2 7 33.494 66.989 1.62082 28.2 2.6 2.4 5.9 60 4 1 7 34.6 69.201 1.57517 39.0 3.6 3.4 5.9 61 3 2 8 36.012 72.025 1.52129 18.0 1.7 1.5 5.9 62 5 2 0 36.222 72.444 1.51368 26.1 2.4 2.2 5.9 63 3 0 10 36.567 73.133 1.50138 13.1 1.2 1.1 6.0 64 5 2 2 36.879 73.759 1.49044 22.7 2.1 1.9 6.0 65 4 1 8 37.085 74.169 1.48336 64.0 5.9 5.5 6.0 66 6 0 4 37.24 74.481 1.47806 20.5 1.9 1.7 6.0 67 5 1 6 37.839 75.679 1.45808 11.1 1.0 0.9 6.0 68 4 2 7 38.359 76.718 1.44132 12.9 1.2 1.1 6.0 69 5 2 4 38.826 77.652 1.42666 33.5 3.1 2.8 6.0 70 4 3 5 39.224 78.447 1.41451 14.3 1.3 1.2 6.0 71 4 1 9 39.829 79.658 1.3965 12.3 1.1 1.0 6.0 72 3 3 8 40.241 80.482 1.3846 23.1 2.1 1.9 6.0 73 1 1 12 40.508 81.016 1.37704 18.9 1.7 1.6 6.1 74 4 4 2 41.597 83.193 1.34732 22.6 2.1 1.9 6.1 75 5 2 6 42.012 84.024 1.33643 14.1 1.3 1.2 6.1 76 6 1 5 42.337 84.673 1.3281 11.5 1.1 1.0 6.1 77 2 1 12 42.575 85.151 1.32207 19.7 1.8 1.6 6.1 78 4 1 10 42.842 85.684 1.31543 15.5 1.4 1.3 6.1 79 5 3 3 42.902 85.803 1.31395 11.8 1.1 1.0 6.1 80 4 4 4 43.49 86.98 1.29965 31.0 2.8 2.6 6.1 81 3 0 12 43.604 87.207 1.29695 26.5 2.4 2.2 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) |