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 *** *********************** ELDFELLITE 1 Na(Fe,Mg,Al)[SO4](2) Monoclinic C 2/m Z = 2 C2/m 5 .8 .9 Ref.Str.: Balic-Zunic T., Garavelli A., Acquafredda P., Leonardsen E., Jakobsson S.P. (2009) * Mineral. Mag., 73, 51-57 R: from Eldfell volcano, Iceland. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.043 alpha = 90.0 b = 5.139 beta = 92.13 c = 7.115 gamma = 90.0 Unit cell volume (cub. angs.) = 293.88 Molar volume ( cub.cm/mol.) = 88.51 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 1.5 Na = 0.77, K = 0.01 2 0.0 0.0 0.0 0.6 Fe = 0.82, Mg = 0.08, Al = 0.06 3 0.37 0.0 0.212 0.6 S = 0.99, P = 0.03 4 0.237 0.0 0.063 1.5 O = 1.00 5 0.285 0.0 0.375 1.5 O = 1.00 6 0.457 0.237 0.221 1.5 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 0.0 0.0 0.0 3 3 0.37 0.0 0.212 4 4 0.237 0.0 0.063 5 5 0.285 0.0 0.375 6 6 0.457 0.237 0.221 7 3 0.63 0.0 0.788 8 4 0.763 0.0 0.937 9 5 0.715 0.0 0.625 10 6 0.543 0.763 0.779 11 6 0.457 0.763 0.221 12 6 0.543 0.237 0.779 13 1 0.5 0.5 0.5 14 2 0.5 0.5 0.0 15 3 0.87 0.5 0.212 16 4 0.737 0.5 0.063 17 5 0.785 0.5 0.375 18 6 0.957 0.263 0.221 19 3 0.13 0.5 0.788 20 4 0.263 0.5 0.937 21 5 0.215 0.5 0.625 22 6 0.043 0.737 0.779 23 6 0.957 0.737 0.221 24 6 0.043 0.263 0.779 X-ray density (g/cm cub.) = 2.95 MU (1/cm) = 165.9 Mass attenuation coefficient (cm**2/g) = 56.312 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na ,K 3.028 6 2.4894 5 2.4894 5 2.4157 6 2.4157 6 2.4157 6 2.4157 6 2 Fe ,Mg ,Al 2.592 6 1.9419 4 1.9419 4 2.1117 6 2.1117 6 2.1117 6 2.1117 6 3 S ,P 2.232 4 1.4778 4 1.368 5 1.4049 6 1.4049 6 4 O 3.264 9 2.239 5 2.3938 6 2.3938 6 2.8897 6 2.732 4 2.732 4 2.8478 6 2.8897 6 2.8478 6 5 O 3.264 7 2.239 4 2.1704 6 2.1704 6 3.126 6 3.1871 5 3.1871 5 3.126 6 6 O 3.264 8 2.3938 4 2.1704 5 2.7031 6 2.4359 6 3.245 6 2.8897 4 3.126 5 2.8478 4 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 0 0 1 7.227 14.454 0.07 123.42 2 59.5 1011.5 2 1 1 0 11.923 23.845 0.115 43.98 4 9.2 17.4 3 2 0 0 12.86 25.72 0.124 37.51 2 46.1 184.8 4 1 1 -1 13.87 27.74 0.134 31.97 4 88.4 1156.0 5 1 1 1 14.124 28.248 0.136 30.76 4 44.6 283.2 6 2 0 -1 14.57 29.14 0.141 28.78 2 57.5 220.2 7 0 0 2 14.572 29.145 0.141 28.77 2 23.4 36.4 8 2 0 1 15.053 30.105 0.145 26.84 2 106.1 700.2 9 1 1 -2 18.804 37.609 0.18 16.55 4 91.6 643.4 10 1 1 2 19.192 38.384 0.184 15.82 4 71.2 371.8 11 2 0 -2 19.249 38.497 0.184 15.72 2 17.7 11.3 12 2 0 2 20.002 40.005 0.191 14.43 2 17.0 9.6 13 0 2 0 20.372 40.743 0.195 13.86 2 92.8 276.2 14 0 2 1 21.724 43.449 0.207 12.0 4 29.2 47.5 15 3 1 0 22.117 44.235 0.21 11.52 4 84.2 378.8 16 0 0 3 22.173 44.346 0.211 11.46 2 5.6 0.8 17 3 1 -1 23.142 46.284 0.22 10.4 4 25.6 31.7 18 3 1 1 23.633 47.266 0.224 9.92 4 5.8 1.6 19 2 2 0 24.405 48.809 0.231 9.22 4 26.2 29.4 20 1 1 -3 25.252 50.505 0.238 8.53 4 44.8 79.5 21 2 2 -1 25.435 50.87 0.24 8.39 4 15.3 9.1 22 0 2 2 25.437 50.873 0.24 8.39 4 54.0 113.4 23 2 0 -3 25.529 51.057 0.241 8.32 2 31.0 18.5 24 1 1 3 25.713 51.426 0.243 8.19 4 31.0 36.5 25 2 2 1 25.741 51.483 0.243 8.17 4 34.3 44.6 26 4 0 0 26.433 52.865 0.249 7.69 2 47.9 40.9 27 2 0 3 26.437 52.874 0.249 7.69 2 53.7 51.3 28 3 1 -2 26.48 52.96 0.249 7.66 4 28.3 28.4 29 4 0 -1 27.262 54.524 0.256 7.17 2 3.5 0.2 30 3 1 2 27.366 54.733 0.257 7.11 4 0.5 0.0 31 4 0 1 27.844 55.687 0.261 6.83 2 38.4 23.3 32 2 2 -2 28.649 57.297 0.268 6.4 4 54.6 88.4 33 2 2 2 29.212 58.424 0.273 6.13 4 58.8 98.1 34 4 0 -2 30.207 60.414 0.281 5.69 2 44.9 26.5 35 0 0 4 30.212 60.425 0.281 5.68 2 67.6 60.1 36 0 2 3 30.893 61.785 0.287 5.41 4 27.3 18.6 37 4 0 2 31.293 62.585 0.29 5.26 2 88.7 95.8 38 3 1 -3 31.617 63.234 0.293 5.14 4 33.1 26.1 39 1 3 0 32.268 64.537 0.298 4.92 4 18.4 7.7 40 1 1 -4 32.692 65.384 0.302 4.78 4 18.0 7.2 41 3 1 3 32.807 65.614 0.303 4.74 4 45.3 45.1 42 2 0 -4 32.862 65.724 0.303 4.73 2 107.1 125.5 43 1 3 -1 33.2 66.399 0.306 4.62 4 54.8 64.3 44 1 1 4 33.215 66.429 0.306 4.62 4 31.7 21.5 45 1 3 1 33.33 66.659 0.307 4.59 4 20.3 8.8 46 2 2 -3 33.641 67.283 0.31 4.5 4 29.7 18.4 47 2 0 4 33.9 67.8 0.312 4.43 2 25.8 6.8 48 4 2 0 34.409 68.818 0.316 4.29 4 11.3 2.5 49 2 2 3 34.413 68.826 0.316 4.29 4 5.9 0.7 50 4 0 -3 34.946 69.892 0.32 4.16 2 63.8 39.2 51 4 2 -1 35.122 70.245 0.322 4.12 4 45.3 39.1 52 4 2 1 35.628 71.255 0.326 4.0 4 18.2 6.1 53 5 1 0 35.663 71.326 0.326 3.99 4 47.9 42.4 54 1 3 -2 36.046 72.092 0.329 3.91 4 57.2 59.3 55 1 3 2 36.296 72.593 0.331 3.86 4 42.9 32.8 56 5 1 -1 36.303 72.607 0.331 3.86 4 19.2 6.6 57 4 0 3 36.456 72.912 0.332 3.83 2 24.0 5.1 58 5 1 1 36.926 73.852 0.336 3.73 4 49.5 42.3 59 4 2 -2 37.721 75.441 0.342 3.59 4 77.8 100.8 60 0 2 4 37.725 75.451 0.342 3.59 4 22.5 8.4 61 3 1 -4 38.203 76.407 0.346 3.51 4 10.4 1.8 62 3 3 0 38.299 76.599 0.346 3.5 4 66.3 71.1 63 4 2 2 38.702 77.404 0.35 3.43 4 81.5 105.6 64 5 1 -2 38.81 77.621 0.35 3.42 4 11.3 2.0 65 0 0 5 38.977 77.954 0.352 3.39 2 68.1 36.5 66 3 3 -1 39.045 78.091 0.352 3.38 4 20.6 6.7 67 3 3 1 39.41 78.821 0.355 3.33 4 10.9 1.8 68 3 1 4 39.667 79.334 0.357 3.3 4 66.8 68.1 69 5 1 2 40.026 80.052 0.36 3.25 4 28.2 12.0 70 2 2 -4 40.141 80.283 0.36 3.24 4 46.9 33.0 71 1 3 -3 40.649 81.298 0.364 3.18 4 28.3 11.8 72 1 3 3 41.01 82.021 0.367 3.14 4 24.6 8.8 73 2 2 4 41.107 82.214 0.368 3.13 4 7.3 0.8 74 1 1 -5 41.157 82.314 0.368 3.12 4 4.5 0.3 75 4 0 -4 41.249 82.498 0.369 3.11 2 20.6 3.0 76 2 0 -5 41.253 82.505 0.369 3.11 2 13.3 1.3 77 3 3 -2 41.622 83.243 0.371 3.07 4 13.9 2.8 78 1 1 5 41.758 83.516 0.372 3.06 4 17.2 4.2 79 6 0 0 41.891 83.783 0.373 3.05 2 23.9 4.0 80 4 2 -3 42.089 84.178 0.375 3.03 4 33.6 15.9 81 3 3 2 42.341 84.682 0.377 3.01 4 3.5 0.2 82 6 0 -1 42.443 84.886 0.377 3.0 2 13.9 1.3 83 2 0 5 42.453 84.905 0.377 3.0 2 38.8 10.5 84 5 1 -3 43.093 86.185 0.382 2.95 4 28.6 11.1 85 6 0 1 43.161 86.321 0.382 2.94 2 7.1 0.3 86 4 0 4 43.167 86.333 0.382 2.94 2 8.2 0.5 87 4 2 3 43.524 87.049 0.385 2.92 4 63.6 54.6 88 0 4 0 44.124 88.248 0.389 2.88 2 98.0 63.9 89 6 0 -2 44.809 89.618 0.394 2.84 2 38.5 9.7 90 5 1 3 44.883 89.766 0.394 2.83 4 28.1 10.4 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 0 0 1 7.227 14.454 7.11008 1011.5 87.5 88.3 5.6 2 1 1 0 11.923 23.845 4.32965 17.4 1.5 1.5 5.6 3 2 0 0 12.86 25.72 4.01872 184.8 16.0 16.0 5.6 4 1 1 -1 13.87 27.74 3.7313 1156.0 100.0 100.0 5.6 5 1 1 1 14.124 28.248 3.66551 283.2 24.5 24.5 5.6 6 2 0 -1 14.57 29.14 3.55562 256.6 22.2 22.2 5.6 7 2 0 1 15.053 30.105 3.44415 700.2 60.6 60.5 5.6 8 1 1 -2 18.804 37.609 2.77491 643.4 55.7 55.2 5.7 9 1 1 2 19.192 38.384 2.72094 371.8 32.2 31.9 5.7 10 0 2 0 20.372 40.743 2.5695 276.2 23.9 23.6 5.7 11 0 2 1 21.724 43.449 2.41654 47.5 4.1 4.0 5.7 12 3 1 0 22.117 44.235 2.37568 378.8 32.8 32.3 5.7 13 3 1 -1 23.142 46.284 2.27589 31.7 2.7 2.7 5.7 14 2 2 0 24.405 48.809 2.16482 29.4 2.5 2.5 5.7 15 1 1 -3 25.252 50.505 2.09669 79.5 6.9 6.7 5.8 16 0 2 2 25.437 50.873 2.08249 122.5 10.6 10.4 5.8 17 2 0 -3 25.529 51.057 2.07549 18.5 1.6 1.6 5.8 18 2 2 1 25.741 51.483 2.0595 81.0 7.0 6.8 5.8 19 2 0 3 26.437 52.874 2.00905 92.2 8.0 7.8 5.8 20 3 1 -2 26.48 52.96 2.00601 28.4 2.5 2.4 5.8 21 4 0 1 27.844 55.687 1.91509 23.3 2.0 2.0 5.8 22 2 2 -2 28.649 57.297 1.86565 88.4 7.6 7.4 5.8 23 2 2 2 29.212 58.424 1.83276 98.1 8.5 8.2 5.8 24 0 0 4 30.212 60.425 1.77752 86.6 7.5 7.2 5.8 25 0 2 3 30.893 61.785 1.74212 18.6 1.6 1.6 5.8 26 4 0 2 31.293 62.585 1.72207 95.8 8.3 8.0 5.8 27 3 1 -3 31.617 63.234 1.70621 26.1 2.3 2.2 5.9 28 3 1 3 32.807 65.614 1.65088 45.1 3.9 3.7 5.9 29 2 0 -4 32.862 65.724 1.64843 125.5 10.9 10.4 5.9 30 1 3 -1 33.2 66.399 1.63354 85.9 7.4 7.1 5.9 31 2 2 -3 33.641 67.283 1.61457 18.4 1.6 1.5 5.9 32 4 0 -3 34.946 69.892 1.56155 39.2 3.4 3.2 5.9 33 4 2 -1 35.122 70.245 1.55471 39.1 3.4 3.2 5.9 34 5 1 0 35.663 71.326 1.53418 42.4 3.7 3.5 5.9 35 1 3 -2 36.046 72.092 1.52006 59.3 5.1 4.9 5.9 36 1 3 2 36.296 72.593 1.511 39.4 3.4 3.2 6.0 37 5 1 1 36.926 73.852 1.48882 42.3 3.7 3.5 6.0 38 4 2 -2 37.721 75.441 1.46199 109.2 9.4 8.9 6.0 39 3 3 0 38.299 76.599 1.44322 71.1 6.2 5.8 6.0 40 4 2 2 38.702 77.404 1.43052 105.6 9.1 8.6 6.0 41 0 0 5 38.977 77.954 1.42202 36.5 3.2 2.9 6.0 42 3 1 4 39.667 79.334 1.40126 68.1 5.9 5.5 6.0 43 5 1 2 40.026 80.052 1.39078 12.0 1.0 1.0 6.0 44 2 2 -4 40.141 80.283 1.38745 33.0 2.9 2.7 6.0 45 1 3 -3 40.649 81.298 1.37309 11.8 1.0 0.9 6.1 46 4 2 -3 42.089 84.178 1.33445 15.9 1.4 1.3 6.1 47 2 0 5 42.453 84.905 1.32517 11.8 1.0 0.9 6.1 48 4 2 3 43.524 87.049 1.29884 54.6 4.7 4.3 6.1 49 0 4 0 44.124 88.248 1.28475 63.9 5.5 5.0 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) |