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 *** *********************** DESPUJOLSITE 2 Ca(3)Mn''''[SO(4)](2)(OH)(6).3H(2)O Hexagonal P 6(-)2c Z = 2 P6(-)2c 12 .9 .11 Ref.Str.: Barkley M.C., Yang H., Evans S.H., Downs R.T., Origlieri M.J. (2011) * Acta Cryst., E67, i47-i48 R: from N'Chwaning III mine, Kalahari Manganese Field, South Africa. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.5405 alpha = 90.0 b = 8.5405 beta = 90.0 c = 10.8094 gamma = 120.0 Unit cell volume (cub. angs.) = 682.81 Molar volume ( cub.cm/mol.) = 205.64 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1521 0.3035 0.25 0.0 Ca = 1.00 2 0.0 0.0 0.0 0.0 Mn = 1.00 3 0.3333 0.6667 0.0254 0.0 S = 1.00 4 0.3333 0.6667 0.8885 0.0 O = 1.00 5 0.2419 0.4784 0.0689 0.0 O = 1.00 6 0.8945 0.0966 0.1107 0.0 OH = 1.00 7 0.5006 0.4853 0.25 0.0 H(2)O = 1.00 8 0.836 0.125 0.076 0.0 H = 1.00 9 0.521 0.445 0.193 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1521 0.3035 0.25 2 2 0.0 0.0 0.0 3 3 0.3333 0.6667 0.0254 4 4 0.3333 0.6667 0.8885 5 5 0.2419 0.4784 0.0689 6 6 0.8945 0.0966 0.1107 7 7 0.5006 0.4853 0.25 8 8 0.836 0.125 0.076 9 9 0.521 0.445 0.193 10 1 0.6965 0.8486 0.25 11 1 0.1514 0.8479 0.25 12 5 0.5216 0.7635 0.0689 13 5 0.2365 0.7581 0.0689 14 6 0.9034 0.7979 0.1107 15 6 0.2021 0.1055 0.1107 16 7 0.5147 0.0153 0.25 17 7 0.9847 0.4994 0.25 18 8 0.875 0.711 0.076 19 8 0.289 0.164 0.076 20 9 0.555 0.076 0.193 21 9 0.924 0.479 0.193 22 2 0.0 0.0 0.5 23 3 0.3333 0.6667 0.4746 24 4 0.3333 0.6667 0.6115 25 5 0.2419 0.4784 0.4311 26 6 0.8945 0.0966 0.3893 27 8 0.836 0.125 0.424 28 9 0.521 0.445 0.307 29 5 0.5216 0.7635 0.4311 30 5 0.2365 0.7581 0.4311 31 6 0.9034 0.7979 0.3893 32 6 0.2021 0.1055 0.3893 33 8 0.875 0.711 0.424 34 8 0.289 0.164 0.424 35 9 0.555 0.076 0.307 36 9 0.924 0.479 0.307 37 1 0.3035 0.1521 0.75 38 3 0.6667 0.3333 0.5254 39 4 0.6667 0.3333 0.3885 40 5 0.4784 0.2419 0.5689 41 6 0.0966 0.8945 0.6107 42 7 0.4853 0.5006 0.75 43 8 0.125 0.836 0.576 44 9 0.445 0.521 0.693 45 1 0.8486 0.6965 0.75 46 1 0.8479 0.1514 0.75 47 5 0.7635 0.5216 0.5689 48 5 0.7581 0.2365 0.5689 49 6 0.7979 0.9034 0.6107 50 6 0.1055 0.2021 0.6107 51 7 0.0153 0.5147 0.75 52 7 0.4994 0.9847 0.75 53 8 0.711 0.875 0.576 54 8 0.164 0.289 0.576 55 9 0.076 0.555 0.693 56 9 0.479 0.924 0.693 57 3 0.6667 0.3333 0.9746 58 4 0.6667 0.3333 0.1115 59 5 0.4784 0.2419 0.9311 60 6 0.0966 0.8945 0.8893 61 8 0.125 0.836 0.924 62 9 0.445 0.521 0.807 63 5 0.7635 0.5216 0.9311 64 5 0.7581 0.2365 0.9311 65 6 0.7979 0.9034 0.8893 66 6 0.1055 0.2021 0.8893 67 8 0.711 0.875 0.924 68 8 0.164 0.289 0.924 69 9 0.076 0.555 0.807 70 9 0.479 0.924 0.807 X-ray density (g/cm cub.) = 2.6 MU (1/cm) = 214.53 Mass attenuation coefficient (cm**2/g) = 82.397 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 3.048 8 2.3465 5 2.5183 6 2.5784 7 2.4558 6 2.6899 7 2.3465 5 2.5183 6 2.4558 6 2 Mn 2.892 6 1.9151 6 1.9152 6 1.9152 6 1.9151 6 1.9152 6 1.9152 6 3 S 2.148 4 1.4806 4 1.4697 5 1.4697 5 1.4695 5 4 O 3.432 7 2.3965 5 2.3965 5 2.3965 5 2.9936 4 2.7888 7 2.7888 7 2.7888 7 5 O 3.432 8 2.3965 4 3.1568 6 2.9303 7 2.4119 5 2.4119 5 3.0628 6 3.0137 7 2.8189 6 6 OH 3.48 11 3.1568 5 3.0628 5 2.59 6 2.59 6 3.3194 7 3.4706 7 3.0115 6 3.4362 4 2.819 5 2.7874 6 2.8571 6 7 H(2)O 3.6 10 2.9303 5 3.0137 5 3.4706 6 3.3194 6 2.9303 5 3.0137 5 3.4706 6 3.3194 6 2.7888 4 2.7888 4 8 H 1.8 1 0.7552 6 9 H 1.8 1 0.7671 7 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 0 5.978 11.956 0.068 181.43 6 48.2 542.4 2 1 0 1 7.25 14.499 0.082 122.64 12 28.7 260.6 3 0 0 2 8.194 16.387 0.093 95.52 2 25.0 25.7 4 1 0 2 10.167 20.334 0.115 61.28 12 1.9 0.6 5 1 1 0 10.392 20.784 0.117 58.56 6 104.1 815.9 6 2 0 0 12.022 24.044 0.135 43.22 6 37.3 77.2 7 2 0 1 12.717 25.435 0.143 38.41 12 69.7 480.8 8 1 1 2 13.291 26.581 0.149 34.99 12 148.1 1975.7 9 1 0 3 13.757 27.513 0.154 32.53 12 22.3 41.8 10 2 0 2 14.618 29.237 0.164 28.58 12 2.7 0.5 11 2 1 0 15.994 31.988 0.179 23.56 12 8.8 4.7 12 2 1 1 16.535 33.07 0.185 21.92 24 15.6 27.6 13 0 0 4 16.561 33.123 0.185 21.85 2 100.5 94.7 14 2 0 3 17.366 34.732 0.194 19.7 12 96.5 472.1 15 1 0 4 17.666 35.332 0.197 18.98 12 3.8 0.7 16 2 1 2 18.072 36.145 0.201 18.06 24 45.4 191.8 17 3 0 0 18.206 36.412 0.203 17.77 6 5.2 0.6 18 3 0 1 18.69 37.381 0.208 16.77 12 38.3 63.2 19 1 1 4 19.714 39.428 0.219 14.91 12 5.7 1.2 20 3 0 2 20.084 40.169 0.223 14.3 12 98.5 356.9 21 2 1 3 20.411 40.821 0.226 13.8 24 65.5 305.1 22 2 0 4 20.673 41.346 0.229 13.41 12 27.8 26.6 23 2 2 0 21.147 42.294 0.234 12.75 6 179.1 526.1 24 1 0 5 21.79 43.58 0.241 11.92 12 80.8 200.4 25 3 1 0 22.055 44.11 0.244 11.6 12 27.7 22.9 26 3 0 3 22.245 44.49 0.246 11.38 12 112.0 367.0 27 3 1 1 22.47 44.94 0.248 11.12 24 11.1 7.0 28 2 2 2 22.824 45.647 0.252 10.73 12 35.7 35.2 29 2 1 4 23.356 46.713 0.257 10.19 24 27.1 38.7 30 3 1 2 23.68 47.361 0.261 9.88 24 13.5 9.3 31 2 0 5 24.376 48.751 0.268 9.25 12 48.2 55.2 32 4 0 0 24.619 49.237 0.27 9.04 6 22.1 5.7 33 4 0 1 25.001 50.001 0.274 8.73 12 83.0 154.9 34 3 0 4 25.019 50.038 0.275 8.71 12 38.6 33.5 35 0 0 6 25.313 50.626 0.278 8.49 2 131.8 63.2 36 3 1 3 25.6 51.2 0.28 8.27 24 12.1 6.3 37 1 0 6 26.108 52.216 0.286 7.91 12 6.3 0.8 38 4 0 2 26.122 52.244 0.286 7.9 12 46.0 43.1 39 2 1 5 26.77 53.54 0.292 7.47 24 63.3 154.2 40 3 2 0 26.998 53.995 0.295 7.33 12 61.7 71.8 41 3 2 1 27.356 54.711 0.298 7.11 24 9.1 3.0 42 2 2 4 27.373 54.746 0.298 7.1 12 145.2 385.1 43 1 1 6 27.649 55.298 0.301 6.94 12 63.9 72.9 44 4 0 3 27.919 55.839 0.304 6.79 12 28.2 13.9 45 3 1 4 28.127 56.254 0.306 6.68 24 48.5 80.8 46 3 0 5 28.287 56.573 0.308 6.59 12 2.5 0.1 47 2 0 6 28.398 56.796 0.309 6.53 12 53.0 47.3 48 3 2 2 28.411 56.823 0.309 6.53 24 12.3 5.0 49 4 1 0 28.506 57.012 0.31 6.48 12 43.8 32.0 50 4 1 1 28.851 57.703 0.313 6.3 24 35.5 40.9 51 4 1 2 29.873 59.745 0.323 5.83 24 85.0 216.8 52 3 2 3 30.117 60.235 0.326 5.72 24 6.8 1.3 53 4 0 4 30.316 60.631 0.328 5.64 12 24.6 8.8 54 2 1 6 30.574 61.149 0.33 5.53 24 23.4 15.6 55 1 0 7 30.636 61.271 0.331 5.51 12 32.3 14.8 56 3 1 5 31.174 62.348 0.336 5.3 24 1.8 0.1 57 5 0 0 31.381 62.761 0.338 5.22 6 42.8 12.3 58 4 1 3 31.53 63.06 0.339 5.17 24 12.0 3.9 59 5 0 1 31.707 63.414 0.341 5.11 12 38.1 19.1 60 3 0 6 31.975 63.95 0.344 5.01 12 99.7 128.4 61 3 2 4 32.413 64.827 0.348 4.87 24 38.0 36.2 62 5 0 2 32.675 65.35 0.35 4.79 12 33.3 13.7 63 2 0 7 32.722 65.444 0.351 4.77 12 74.2 67.6 64 3 3 0 32.762 65.524 0.351 4.76 6 133.4 109.0 65 4 0 5 33.241 66.483 0.356 4.61 12 12.3 1.8 66 4 2 0 33.441 66.882 0.358 4.55 12 7.9 0.7 67 4 2 1 33.757 67.513 0.361 4.47 24 41.3 39.3 68 4 1 4 33.772 67.544 0.361 4.46 24 23.6 12.8 69 2 2 6 34.016 68.033 0.363 4.39 12 25.0 7.1 70 3 3 2 34.028 68.056 0.363 4.39 12 98.8 110.4 71 5 0 3 34.256 68.513 0.365 4.33 12 63.6 45.1 72 3 1 6 34.683 69.367 0.369 4.22 24 31.7 21.9 73 4 2 2 34.695 69.39 0.369 4.22 24 10.5 2.4 74 2 1 7 34.741 69.481 0.37 4.21 24 26.7 15.5 75 0 0 8 34.756 69.512 0.37 4.2 2 118.0 25.1 76 3 2 5 35.246 70.491 0.375 4.09 24 34.5 25.0 77 1 0 8 35.417 70.833 0.376 4.05 12 56.8 33.6 78 5 1 0 35.44 70.88 0.376 4.04 12 15.7 2.6 79 5 1 1 35.747 71.495 0.379 3.97 24 19.5 7.7 80 3 0 7 36.057 72.114 0.382 3.91 12 8.3 0.7 81 4 2 3 36.235 72.469 0.384 3.87 24 58.8 68.8 82 5 0 4 36.415 72.83 0.385 3.83 12 6.0 0.4 83 4 1 5 36.554 73.108 0.387 3.81 24 27.8 15.1 84 4 0 6 36.651 73.303 0.387 3.79 12 7.9 0.6 85 5 1 2 36.663 73.326 0.388 3.78 24 18.1 6.4 86 1 1 8 36.722 73.445 0.388 3.77 12 17.1 2.9 87 2 0 8 37.369 74.737 0.394 3.65 12 13.9 1.8 88 3 3 4 37.707 75.415 0.397 3.59 12 7.2 0.5 89 5 1 3 38.17 76.341 0.401 3.52 24 5.7 0.6 90 4 2 4 38.348 76.695 0.403 3.49 24 4.6 0.4 91 3 2 6 38.58 77.16 0.405 3.45 24 22.2 8.7 92 3 1 7 38.635 77.27 0.405 3.44 24 2.9 0.2 93 6 0 0 38.672 77.345 0.406 3.44 6 98.5 42.9 94 6 0 1 38.97 77.94 0.408 3.39 12 22.1 4.3 95 5 0 5 39.12 78.241 0.41 3.37 12 53.6 24.9 96 2 1 8 39.285 78.57 0.411 3.35 24 17.2 5.1 97 4 3 0 39.308 78.615 0.411 3.35 12 8.4 0.6 98 4 3 1 39.604 79.208 0.414 3.31 24 46.1 36.1 99 4 1 6 39.849 79.697 0.416 3.27 24 65.3 71.8 100 6 0 2 39.86 79.72 0.416 3.27 12 11.0 1.0 101 5 1 4 40.25 80.5 0.419 3.22 24 10.0 1.7 102 4 3 2 40.49 80.98 0.421 3.2 24 25.7 10.8 103 1 0 9 40.522 81.044 0.422 3.19 12 25.8 5.5 104 4 0 7 40.533 81.067 0.422 3.19 12 101.3 84.3 105 3 0 8 40.548 81.096 0.422 3.19 12 19.0 3.0 106 5 2 0 40.57 81.14 0.422 3.19 12 58.5 28.0 107 5 2 1 40.864 81.729 0.425 3.15 24 36.6 21.7 108 4 2 5 41.013 82.026 0.426 3.14 24 5.7 0.5 109 6 0 3 41.332 82.664 0.429 3.1 12 40.9 13.4 110 5 2 2 41.745 83.489 0.432 3.06 24 93.3 137.1 111 4 3 3 41.958 83.916 0.434 3.04 24 6.7 0.7 112 5 0 6 42.358 84.717 0.437 3.01 12 46.3 16.6 113 2 0 9 42.401 84.802 0.438 3.0 12 18.2 2.6 114 3 2 7 42.412 84.825 0.438 3.0 24 39.8 24.4 115 2 2 8 42.427 84.853 0.438 3.0 12 110.3 94.0 116 5 1 5 42.888 85.776 0.442 2.96 24 29.1 12.9 117 3 1 8 43.05 86.1 0.443 2.95 24 24.8 9.3 118 6 1 0 43.072 86.144 0.443 2.95 12 32.9 8.2 119 5 2 3 43.205 86.41 0.444 2.94 24 20.2 6.2 120 6 1 1 43.364 86.727 0.446 2.93 24 20.5 6.3 121 6 0 4 43.378 86.756 0.446 2.93 12 107.2 86.6 122 3 3 6 43.604 87.209 0.448 2.91 12 12.9 1.2 123 4 1 7 43.658 87.316 0.448 2.91 24 23.6 8.3 124 4 3 4 44.0 88.0 0.451 2.88 24 29.3 12.8 125 4 2 6 44.226 88.452 0.453 2.87 24 21.6 6.9 126 6 1 2 44.237 88.475 0.453 2.87 24 1.8 0.0 127 2 1 9 44.269 88.538 0.453 2.87 24 52.1 40.1 128 4 0 8 44.916 89.831 0.458 2.83 12 33.4 8.1 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 0 5.978 11.956 7.39629 542.4 27.5 27.7 5.6 2 1 0 1 7.25 14.499 6.10411 260.6 13.2 13.3 5.6 3 0 0 2 8.194 16.387 5.4047 25.7 1.3 1.3 5.6 4 1 1 0 10.392 20.784 4.27025 815.9 41.3 41.5 5.6 5 2 0 0 12.022 24.044 3.69814 77.2 3.9 3.9 5.6 6 2 0 1 12.717 25.435 3.49903 480.8 24.3 24.4 5.6 7 1 1 2 13.291 26.581 3.35063 1975.7 100.0 100.0 5.6 8 1 0 3 13.757 27.513 3.23921 41.8 2.1 2.1 5.6 9 0 0 4 16.561 33.123 2.70235 122.3 6.2 6.2 5.6 10 2 0 3 17.366 34.732 2.58074 472.1 23.9 23.7 5.7 11 2 1 2 18.072 36.145 2.48304 191.8 9.7 9.6 5.7 12 3 0 1 18.69 37.381 2.4037 63.2 3.2 3.2 5.7 13 3 0 2 20.084 40.169 2.24308 356.9 18.1 17.8 5.7 14 2 1 3 20.411 40.821 2.20871 305.1 15.4 15.2 5.7 15 2 0 4 20.673 41.346 2.18189 26.6 1.3 1.3 5.7 16 2 2 0 21.147 42.294 2.13512 526.1 26.6 26.3 5.7 17 1 0 5 21.79 43.58 2.07506 200.4 10.1 10.0 5.7 18 3 1 0 22.055 44.11 2.05136 22.9 1.2 1.1 5.7 19 3 0 3 22.245 44.49 2.0347 367.0 18.6 18.3 5.7 20 2 2 2 22.824 45.647 1.98579 35.2 1.8 1.7 5.7 21 2 1 4 23.356 46.713 1.94296 38.7 2.0 1.9 5.7 22 2 0 5 24.376 48.751 1.86637 55.2 2.8 2.7 5.7 23 4 0 1 25.001 50.001 1.8226 188.4 9.5 9.3 5.7 24 0 0 6 25.313 50.626 1.80157 63.2 3.2 3.1 5.8 25 4 0 2 26.122 52.244 1.74952 43.1 2.2 2.1 5.8 26 2 1 5 26.77 53.54 1.71016 154.2 7.8 7.6 5.8 27 3 2 0 26.998 53.995 1.69683 71.8 3.6 3.5 5.8 28 2 2 4 27.373 54.746 1.67531 388.1 19.6 19.1 5.8 29 1 1 6 27.649 55.298 1.65989 72.9 3.7 3.6 5.8 30 3 1 4 28.127 56.254 1.63392 80.8 4.1 4.0 5.8 31 2 0 6 28.398 56.796 1.61961 52.3 2.6 2.6 5.8 32 4 1 0 28.506 57.012 1.614 32.0 1.6 1.6 5.8 33 4 1 1 28.851 57.703 1.59631 40.9 2.1 2.0 5.8 34 4 1 2 29.873 59.745 1.54652 216.8 11.0 10.6 5.8 35 3 0 6 31.975 63.95 1.4546 128.4 6.5 6.2 5.9 36 3 2 4 32.413 64.827 1.43702 36.2 1.8 1.8 5.9 37 2 0 7 32.722 65.444 1.42496 67.6 3.4 3.3 5.9 38 3 3 0 32.762 65.524 1.42342 109.0 5.5 5.3 5.9 39 4 2 1 33.757 67.513 1.38623 52.0 2.6 2.5 5.9 40 3 3 2 34.028 68.056 1.37648 117.5 5.9 5.7 5.9 41 5 0 3 34.256 68.513 1.36842 45.1 2.3 2.2 5.9 42 3 1 6 34.683 69.367 1.35365 24.3 1.2 1.2 5.9 43 0 0 8 34.756 69.512 1.35117 40.6 2.1 1.9 5.9 44 3 2 5 35.246 70.491 1.33478 25.0 1.3 1.2 5.9 45 1 0 8 35.417 70.833 1.32918 36.2 1.8 1.7 5.9 46 4 2 3 36.235 72.469 1.30315 68.8 3.5 3.3 5.9 47 6 0 0 38.672 77.345 1.23272 42.9 2.2 2.0 6.0 48 5 0 5 39.12 78.241 1.22082 24.9 1.3 1.2 6.0 49 4 3 1 39.604 79.208 1.20832 36.1 1.8 1.7 6.0 50 4 1 6 39.849 79.697 1.20213 72.8 3.7 3.4 6.0 51 4 0 7 40.533 81.067 1.18524 92.7 4.7 4.4 6.1 52 5 2 0 40.57 81.14 1.18435 28.0 1.4 1.3 6.1 53 5 2 1 40.864 81.729 1.17731 21.7 1.1 1.0 6.1 54 5 2 2 41.745 83.489 1.1569 137.1 6.9 6.4 6.1 55 2 2 8 42.427 84.853 1.14176 120.9 6.1 5.6 6.1 56 6 0 4 43.378 86.756 1.12154 92.9 4.7 4.3 6.1 57 2 1 9 44.269 88.538 1.10351 40.1 2.0 1.8 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) |