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 *** *********************** DOLORESITE 1, t-doloresite H(8)V(6)O(16) Monoclinic C 2/m Z = 1 C2/m 20 .4 .1989 Ref.Str.: 1. H.T.Evans, M.E.Mrose (1960) * Amer. Mineral., 45, 1144-1166 2. H.T.Evans, Jr. (1961) * Z. Kristallogr., 116, 482-483 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 19.64 alpha = 90.0 b = 2.99 beta = 103.92 c = 4.83 gamma = 90.0 Unit cell volume (cub. angs.) = 275.31 Molar volume ( cub.cm/mol.) = 165.83 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.5 2.26 V = 1.00 2 0.1766 0.0 0.368 2.43 V = 1.00 3 0.47 0.0 0.248 5.47 O = 1.00 4 0.095 0.0 0.427 10.17 O = 1.00 5 0.665 0.0 0.095 5.17 O = 1.00 6 0.286 0.0 0.362 4.31 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.5 2 2 0.1766 0.0 0.368 3 3 0.47 0.0 0.248 4 4 0.095 0.0 0.427 5 5 0.665 0.0 0.095 6 6 0.286 0.0 0.362 7 2 0.8234 0.0 0.632 8 3 0.53 0.0 0.752 9 4 0.905 0.0 0.573 10 5 0.335 0.0 0.905 11 6 0.714 0.0 0.638 12 1 0.5 0.5 0.5 13 2 0.6766 0.5 0.368 14 3 0.97 0.5 0.248 15 4 0.595 0.5 0.427 16 5 0.165 0.5 0.095 17 6 0.786 0.5 0.362 18 2 0.3234 0.5 0.632 19 3 0.03 0.5 0.752 20 4 0.405 0.5 0.573 21 5 0.835 0.5 0.905 22 6 0.214 0.5 0.638 X-ray density (g/cm cub.) = 3.39 MU (1/cm) = 447.156 Mass attenuation coefficient (cm**2/g) = 132.043 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 V 2.496 6 1.9804 4 1.9804 4 1.9284 3 1.9284 3 1.9284 3 1.9284 3 2 V 2.496 6 1.6939 4 2.1558 6 1.97 5 1.97 5 2.0036 6 2.0036 6 3 O 3.264 9 2.99 3 2.99 3 2.4361 3 2.9131 3 2.7679 5 2.8264 4 2.8264 4 2.7006 4 2.7006 4 4 O 3.264 10 2.99 4 2.99 4 2.8264 3 2.8264 3 2.7852 5 2.7852 5 2.7006 3 2.7006 3 2.755 6 2.755 6 5 O 3.264 9 2.99 5 2.99 5 2.7679 3 2.5672 6 2.6116 6 2.7852 4 2.7852 4 2.841 6 2.841 6 6 O 3.264 10 2.99 6 2.99 6 2.5672 5 2.6116 5 2.841 5 2.841 5 2.755 4 2.755 4 2.6303 6 2.6303 6 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 2 0 0 4.635 9.271 0.052 303.26 2 10.4 86.4 2 4 0 0 9.301 18.603 0.105 73.63 2 18.9 69.6 3 0 0 1 9.457 18.914 0.107 71.16 2 97.0 1766.7 4 2 0 -1 9.482 18.964 0.107 70.77 2 35.0 229.4 5 2 0 1 11.525 23.049 0.13 47.22 2 50.8 321.0 6 4 0 -1 11.587 23.174 0.13 46.69 2 79.2 772.4 7 6 0 0 14.031 28.061 0.157 31.19 2 97.5 782.3 8 4 0 1 14.874 29.749 0.167 27.54 2 23.7 40.8 9 6 0 -1 14.956 29.913 0.168 27.22 2 56.1 226.2 10 1 1 0 15.116 30.231 0.169 26.6 4 35.9 181.3 11 3 1 0 16.542 33.083 0.185 21.9 4 15.7 28.5 12 1 1 -1 17.637 35.274 0.197 19.05 4 12.3 15.3 13 1 1 1 18.261 36.523 0.203 17.65 4 111.1 1150.7 14 3 1 -1 18.289 36.578 0.204 17.59 4 15.8 23.2 15 2 0 -2 18.6 37.2 0.207 16.95 2 15.2 10.3 16 8 0 0 18.86 37.72 0.21 16.44 2 29.3 37.3 17 6 0 1 18.901 37.803 0.21 16.36 2 17.3 13.0 18 8 0 -1 18.994 37.989 0.211 16.18 2 20.3 17.5 19 5 1 0 19.11 38.221 0.213 15.97 4 21.4 38.4 20 0 0 2 19.184 38.368 0.213 15.83 2 17.8 13.3 21 4 0 -2 19.237 38.473 0.214 15.74 2 23.6 23.2 22 3 1 1 20.059 40.118 0.223 14.34 4 21.3 34.3 23 5 1 -1 20.11 40.219 0.223 14.26 4 38.7 112.6 24 2 0 2 20.902 41.805 0.232 13.08 2 49.1 83.2 25 6 0 -2 21.0 42.0 0.233 12.95 2 14.8 7.5 26 7 1 0 22.494 44.987 0.248 11.09 4 28.4 47.4 27 5 1 1 22.799 45.597 0.252 10.76 4 37.2 78.5 28 7 1 -1 22.867 45.734 0.252 10.69 4 0.3 0.0 29 8 0 1 23.346 46.692 0.257 10.2 2 18.7 9.4 30 10 0 -1 23.447 46.894 0.258 10.1 2 113.9 346.0 31 4 0 2 23.552 47.103 0.259 10.0 2 12.3 4.0 32 8 0 -2 23.685 47.37 0.261 9.87 2 5.9 0.9 33 10 0 0 23.833 47.665 0.262 9.73 2 35.9 33.1 34 1 1 -2 24.319 48.638 0.267 9.3 4 32.9 53.2 35 3 1 -2 24.341 48.682 0.268 9.28 4 53.7 141.0 36 1 1 2 25.28 50.561 0.277 8.51 4 103.6 481.9 37 5 1 -2 25.344 50.687 0.278 8.46 4 58.0 150.2 38 7 1 1 26.258 52.515 0.287 7.81 4 72.1 214.4 39 9 1 -1 26.34 52.679 0.288 7.75 4 0.6 0.0 40 9 1 0 26.466 52.932 0.289 7.67 4 9.3 3.5 41 6 0 2 26.928 53.856 0.294 7.37 2 18.9 7.0 42 10 0 -2 27.089 54.178 0.296 7.27 2 72.7 101.3 43 3 1 2 27.149 54.297 0.296 7.24 4 25.5 24.9 44 7 1 -2 27.249 54.498 0.297 7.18 4 28.9 31.7 45 10 0 1 28.124 56.249 0.306 6.68 2 13.2 3.1 46 12 0 -1 28.232 56.464 0.307 6.62 2 13.4 3.1 47 2 0 -3 28.68 57.361 0.312 6.39 2 14.5 3.6 48 4 0 -3 28.709 57.419 0.312 6.37 2 41.9 29.5 49 12 0 0 29.005 58.009 0.315 6.23 2 50.3 41.6 50 0 0 3 29.532 59.064 0.32 5.98 2 17.0 4.6 51 6 0 -3 29.618 59.235 0.321 5.94 2 15.9 4.0 52 5 1 2 29.808 59.617 0.323 5.86 4 10.2 3.2 53 9 1 -2 29.941 59.881 0.324 5.8 4 58.4 104.2 54 9 1 1 30.288 60.575 0.327 5.65 4 25.5 19.5 55 11 1 -1 30.381 60.762 0.328 5.61 4 49.4 72.3 56 8 0 2 30.891 61.781 0.333 5.41 2 40.8 23.8 57 11 1 0 30.913 61.826 0.333 5.4 4 68.3 133.0 58 0 2 0 31.013 62.027 0.334 5.36 2 90.2 115.1 59 12 0 -2 31.076 62.151 0.335 5.34 2 5.6 0.4 60 2 0 3 31.22 62.439 0.336 5.28 2 77.0 82.6 61 8 0 -3 31.358 62.715 0.338 5.23 2 20.3 5.7 62 2 2 0 31.435 62.871 0.339 5.2 4 6.7 1.2 63 4 2 0 32.683 65.366 0.351 4.78 4 12.5 3.9 64 0 2 1 32.738 65.476 0.351 4.77 4 47.2 56.0 65 2 2 -1 32.747 65.494 0.351 4.76 4 18.7 8.8 66 3 1 -3 32.915 65.83 0.353 4.71 4 52.7 68.9 67 7 1 2 33.153 66.306 0.355 4.64 4 55.9 76.5 68 12 0 1 33.238 66.476 0.356 4.61 2 45.2 24.8 69 1 1 -3 33.297 66.594 0.356 4.6 4 11.9 3.4 70 11 1 -2 33.313 66.626 0.357 4.59 4 24.9 15.0 71 5 1 -3 33.35 66.701 0.357 4.58 4 13.7 4.6 72 14 0 -1 33.354 66.707 0.357 4.58 2 6.6 0.5 73 2 2 1 33.547 67.093 0.359 4.52 4 24.5 14.3 74 4 2 -1 33.573 67.146 0.359 4.52 4 43.8 45.8 75 4 0 3 33.673 67.346 0.36 4.49 2 4.3 0.2 76 10 0 -3 33.858 67.716 0.362 4.44 2 36.2 15.4 77 14 0 0 34.45 68.901 0.367 4.28 2 19.0 4.1 78 1 1 3 34.483 68.967 0.368 4.27 4 24.7 13.8 79 7 1 -3 34.588 69.176 0.368 4.25 4 1.0 0.0 80 6 2 0 34.71 69.42 0.37 4.22 4 55.4 68.2 81 11 1 1 34.821 69.642 0.371 4.19 4 52.5 60.9 82 13 1 -1 34.925 69.85 0.372 4.16 4 8.0 1.4 83 4 2 1 35.145 70.289 0.374 4.11 4 11.5 2.9 84 6 2 -1 35.188 70.376 0.374 4.1 4 33.0 23.5 85 10 0 2 35.374 70.748 0.376 4.06 2 16.5 2.9 86 14 0 -2 35.581 71.162 0.378 4.01 2 19.9 4.2 87 13 1 0 35.807 71.614 0.38 3.96 4 7.4 1.1 88 3 1 3 36.437 72.875 0.386 3.83 4 33.3 22.4 89 9 1 -3 36.591 73.182 0.387 3.8 4 66.3 88.1 90 6 0 3 36.824 73.648 0.389 3.75 2 2.1 0.0 91 12 0 -3 37.053 74.107 0.391 3.71 2 16.1 2.5 92 9 1 2 37.114 74.228 0.392 3.7 4 1.0 0.0 93 2 2 -2 37.299 74.598 0.393 3.66 4 6.4 0.8 94 13 1 -2 37.3 74.6 0.393 3.66 4 18.4 6.5 95 8 2 0 37.463 74.925 0.395 3.64 4 14.3 3.9 96 6 2 1 37.489 74.978 0.395 3.63 4 27.5 14.5 97 8 2 -1 37.548 75.096 0.396 3.62 4 14.3 3.9 98 0 2 2 37.67 75.339 0.397 3.6 4 10.9 2.2 99 4 2 -2 37.703 75.407 0.397 3.59 4 30.4 17.6 100 14 0 1 38.747 77.493 0.406 3.43 2 5.0 0.2 101 2 2 2 38.807 77.615 0.407 3.42 4 32.7 19.3 102 16 0 -1 38.872 77.744 0.407 3.41 2 47.7 20.4 103 6 2 -2 38.874 77.749 0.407 3.41 4 6.9 0.8 104 5 1 3 39.118 78.236 0.41 3.37 4 9.1 1.5 105 11 1 -3 39.318 78.635 0.411 3.34 4 6.6 0.8 106 4 0 -4 39.637 79.274 0.414 3.3 2 18.1 2.8 107 13 1 1 39.862 79.725 0.416 3.27 4 29.9 15.4 108 15 1 -1 39.978 79.957 0.417 3.26 4 9.1 1.4 109 2 0 -4 39.984 79.969 0.417 3.26 2 47.6 19.5 110 6 0 -4 40.051 80.101 0.418 3.25 2 10.8 1.0 111 16 0 0 40.279 80.557 0.42 3.22 2 14.3 1.7 112 12 0 2 40.382 80.764 0.421 3.21 2 42.9 15.6 113 8 2 1 40.542 81.085 0.422 3.19 4 11.4 2.2 114 16 0 -2 40.613 81.227 0.423 3.18 2 41.5 14.5 115 10 2 -1 40.617 81.233 0.423 3.18 4 53.7 48.4 116 8 0 3 40.635 81.27 0.423 3.18 2 53.5 24.0 117 4 2 2 40.694 81.388 0.423 3.17 4 8.7 1.3 118 8 2 -2 40.793 81.586 0.424 3.16 4 1.4 0.0 119 10 2 0 40.903 81.806 0.425 3.15 4 18.8 5.8 120 14 0 -3 40.907 81.815 0.425 3.15 2 21.2 3.7 121 0 0 4 41.088 82.175 0.427 3.13 2 17.8 2.6 122 15 1 0 41.191 82.383 0.427 3.12 4 3.3 0.2 123 8 0 -4 41.219 82.439 0.428 3.11 2 50.0 20.6 124 11 1 2 41.68 83.359 0.432 3.07 4 0.8 0.0 125 15 1 -2 41.893 83.786 0.433 3.05 4 29.1 13.6 126 7 1 3 42.499 84.998 0.439 2.99 4 15.5 3.8 127 13 1 -3 42.745 85.489 0.441 2.97 4 11.1 1.9 128 2 0 4 42.936 85.873 0.442 2.96 2 34.4 9.2 129 10 0 -4 43.133 86.265 0.444 2.94 2 1.2 0.0 130 6 2 2 43.312 86.624 0.445 2.93 4 15.8 3.9 131 10 2 -2 43.443 86.886 0.446 2.92 4 41.0 26.0 132 3 1 -4 43.548 87.095 0.447 2.91 4 27.1 11.3 133 5 1 -4 43.58 87.16 0.447 2.91 4 2.7 0.1 134 1 1 -4 44.264 88.528 0.453 2.87 4 3.1 0.1 135 10 2 1 44.294 88.588 0.453 2.87 4 6.8 0.7 136 7 1 -4 44.362 88.723 0.454 2.86 4 11.1 1.9 137 12 2 -1 44.384 88.767 0.454 2.86 4 9.3 1.3 138 2 2 -3 44.759 89.518 0.457 2.84 4 11.6 2.0 139 16 0 1 44.775 89.55 0.457 2.84 2 0.9 0.0 140 4 2 -3 44.784 89.567 0.457 2.84 4 28.6 12.3 141 18 0 -1 44.914 89.827 0.458 2.83 2 0.3 0.0 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 2 0 0 4.635 9.271 9.53161 86.4 4.3 4.4 5.6 2 4 0 0 9.301 18.603 4.76581 69.6 3.5 3.5 5.6 3 0 0 1 9.457 18.914 4.68816 1996.1 100.0 100.0 5.6 4 2 0 1 11.525 23.049 3.85551 321.0 16.1 16.0 5.6 5 4 0 -1 11.587 23.174 3.83505 772.4 38.7 38.6 5.6 6 6 0 0 14.031 28.061 3.1772 782.3 39.2 38.9 5.6 7 4 0 1 14.874 29.749 3.00069 40.8 2.0 2.0 5.6 8 6 0 -1 14.956 29.913 2.98461 226.2 11.3 11.2 5.6 9 1 1 0 15.116 30.231 2.95389 181.3 9.1 9.0 5.6 10 3 1 0 16.542 33.083 2.70546 28.5 1.4 1.4 5.6 11 1 1 1 18.261 36.523 2.45819 1173.9 58.8 58.0 5.7 12 8 0 0 18.86 37.72 2.3829 37.3 1.9 1.8 5.7 13 5 1 0 19.11 38.221 2.35278 38.4 1.9 1.9 5.7 14 4 0 -2 19.237 38.473 2.33792 23.2 1.2 1.1 5.7 15 3 1 1 20.059 40.118 2.2458 34.3 1.7 1.7 5.7 16 5 1 -1 20.11 40.219 2.24039 112.6 5.6 5.5 5.7 17 2 0 2 20.902 41.805 2.15899 83.2 4.2 4.1 5.7 18 7 1 0 22.494 44.987 2.01337 47.4 2.4 2.3 5.7 19 5 1 1 22.799 45.597 1.98785 78.5 3.9 3.8 5.7 20 10 0 -1 23.447 46.894 1.93587 346.0 17.3 16.9 5.7 21 10 0 0 23.833 47.665 1.90632 33.1 1.7 1.6 5.7 22 3 1 -2 24.341 48.682 1.86887 194.3 9.7 9.5 5.7 23 1 1 2 25.28 50.561 1.80373 481.9 24.1 23.4 5.8 24 5 1 -2 25.344 50.687 1.79952 150.2 7.5 7.3 5.8 25 7 1 1 26.258 52.515 1.74111 214.4 10.7 10.4 5.8 26 10 0 -2 27.089 54.178 1.69152 101.3 5.1 4.9 5.8 27 3 1 2 27.149 54.297 1.6881 24.9 1.2 1.2 5.8 28 7 1 -2 27.249 54.498 1.68236 31.7 1.6 1.5 5.8 29 4 0 -3 28.709 57.419 1.60352 29.5 1.5 1.4 5.8 30 12 0 0 29.005 58.009 1.5886 41.6 2.1 2.0 5.8 31 9 1 -2 29.941 59.881 1.54333 104.2 5.2 5.0 5.8 32 11 1 -1 30.381 60.762 1.52305 72.3 3.6 3.5 5.8 33 11 1 0 30.913 61.826 1.49937 156.8 7.9 7.5 5.8 34 0 2 0 31.013 62.027 1.495 115.1 5.8 5.5 5.8 35 2 0 3 31.22 62.439 1.48611 82.6 4.1 4.0 5.8 36 0 2 1 32.738 65.476 1.42433 64.8 3.2 3.1 5.9 37 3 1 -3 32.915 65.83 1.41754 68.9 3.5 3.3 5.9 38 7 1 2 33.153 66.306 1.40852 76.5 3.8 3.6 5.9 39 12 0 1 33.238 66.476 1.40532 24.8 1.2 1.2 5.9 40 4 2 -1 33.573 67.146 1.39291 60.1 3.0 2.9 5.9 41 6 2 0 34.71 69.42 1.35273 68.2 3.4 3.2 5.9 42 11 1 1 34.821 69.642 1.34897 60.9 3.1 2.9 5.9 43 6 2 -1 35.188 70.376 1.33669 23.5 1.2 1.1 5.9 44 3 1 3 36.437 72.875 1.29689 22.4 1.1 1.1 6.0 45 9 1 -3 36.591 73.182 1.2922 88.1 4.4 4.1 6.0 46 16 0 -1 38.872 77.744 1.22738 21.3 1.1 1.0 6.0 47 2 0 -4 39.984 79.969 1.19873 20.9 1.0 1.0 6.0 48 8 0 3 40.635 81.27 1.18279 86.8 4.4 4.0 6.1 49 8 0 -4 41.219 82.439 1.16896 20.6 1.0 0.9 6.1 50 10 2 -2 43.443 86.886 1.12019 26.0 1.3 1.2 6.1 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) |