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 *** *********************** HYDRONIUMJAROSITE 3, syn, g-alunite [H(3)O]Fe(3)[SO(4)](2)(OH)(6) Hexagonal R 3(-)m Z = 3 R3(-)m 4 .8 .1905 Ref.Str.: J. Maizian, R. Stevens et al. (2004) * Phys. Chem. Minerals, 31, 518-531 Reserv: Rietveld refinement of synchotron X-ray diffraction pattern. H(3)O-cation occupies pos.1. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.3546 alpha = 90.0 b = 7.3546 beta = 90.0 c = 17.018 gamma = 120.0 Unit cell volume (cub. angs.) = 797.19 Molar volume ( cub.cm/mol.) = 160.06 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 O = 1.00 2 0.1667 0.8333 0.8333 0.0 Fe = 1.00 3 0.0 0.0 0.3085 0.0 S = 1.00 4 0.0 0.0 0.3933 0.0 O = 1.00 5 0.2216 0.7784 0.9434 0.0 O = 1.00 6 0.1251 0.8749 0.136 0.0 OH = 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 0.1667 0.8333 0.8333 3 3 0.0 0.0 0.3085 4 4 0.0 0.0 0.3933 5 5 0.2216 0.7784 0.9434 6 6 0.1251 0.8749 0.136 7 2 0.1667 0.3334 0.8333 8 2 0.6666 0.8333 0.8333 9 5 0.2216 0.4432 0.9434 10 5 0.5568 0.7784 0.9434 11 6 0.1251 0.2502 0.136 12 6 0.7498 0.8749 0.136 13 1 0.6667 0.3333 0.3333 14 1 0.3333 0.6667 0.6667 15 2 0.8334 0.6667 0.1666 16 2 0.0 0.5 0.5 17 3 0.6667 0.3333 0.6418 18 3 0.3333 0.6667 0.9752 19 4 0.6667 0.3333 0.7266 20 4 0.3333 0.6667 0.06 21 5 0.8883 0.7765 0.2767 22 5 0.8901 0.4451 0.6101 23 6 0.7918 0.5835 0.4693 24 6 0.0831 0.5416 0.8027 25 2 0.3333 0.1666 0.1666 26 2 0.5 0.5 0.5 27 2 0.8334 0.1666 0.1666 28 2 0.5 0.0 0.5 29 5 0.2235 0.1117 0.2767 30 5 0.5549 0.4451 0.6101 31 5 0.8883 0.1117 0.2767 32 5 0.5549 0.1098 0.6101 33 6 0.4165 0.2082 0.4693 34 6 0.4584 0.5416 0.8027 35 6 0.7918 0.2082 0.4693 36 6 0.4584 0.9169 0.8027 37 3 0.0 0.0 0.6915 38 4 0.0 0.0 0.6067 39 5 0.7784 0.2216 0.0566 40 6 0.8749 0.1251 0.864 41 5 0.7784 0.5568 0.0566 42 5 0.4432 0.2216 0.0566 43 6 0.8749 0.7498 0.864 44 6 0.2502 0.1251 0.864 45 3 0.3333 0.6667 0.3582 46 3 0.6667 0.3333 0.0248 47 4 0.3333 0.6667 0.2734 48 4 0.6667 0.3333 0.94 49 5 0.1117 0.2235 0.7233 50 5 0.1099 0.5549 0.3899 51 6 0.2082 0.4165 0.5307 52 6 0.9169 0.4584 0.1973 53 5 0.7765 0.8883 0.7233 54 5 0.4451 0.5549 0.3899 55 5 0.1117 0.8883 0.7233 56 5 0.4451 0.8902 0.3899 57 6 0.5835 0.7918 0.5307 58 6 0.5416 0.4584 0.1973 59 6 0.2082 0.7918 0.5307 60 6 0.5416 0.0831 0.1973 X-ray density (g/cm cub.) = 2.98 MU (1/cm) = 137.095 Mass attenuation coefficient (cm**2/g) = 45.941 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 O 3.312 12 2.9827 5 2.81 6 2.9826 5 2.9826 5 2.81 6 2.81 6 2.9827 5 2.81 6 2.9826 5 2.9826 5 2.81 6 2.81 6 2 Fe 2.64 6 1.9999 5 1.9836 6 1.9835 6 1.9844 6 1.9844 6 1.9991 5 3 S 2.028 4 1.4431 4 1.5226 5 1.5226 5 1.5226 5 4 O 3.312 6 2.4416 5 2.9514 6 2.4416 5 2.4416 5 2.9514 6 2.9514 6 5 O 3.312 8 2.9827 1 2.4653 5 2.4653 5 2.4414 4 2.8344 6 2.8343 6 2.7992 6 2.7992 6 6 OH 3.36 10 2.81 1 2.7601 6 2.7601 6 2.9514 4 2.8343 5 2.8343 5 2.7992 5 2.7992 5 2.8506 6 2.8507 6 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 8.624 17.248 0.084 86.01 6 56.8 262.0 2 0 0 3 9.072 18.144 0.088 77.51 2 145.3 515.1 3 1 0 -2 10.103 20.206 0.098 62.08 6 158.8 1477.3 4 1 1 0 14.078 28.155 0.136 30.97 6 53.9 85.0 5 1 0 4 14.645 29.29 0.141 28.47 6 63.7 109.0 6 2 0 -1 16.603 33.206 0.16 21.73 6 255.6 1340.7 7 1 1 3 16.85 33.701 0.162 21.04 12 177.1 1246.3 8 1 0 -5 17.336 34.671 0.167 19.78 6 42.0 32.9 9 2 0 2 17.451 34.902 0.168 19.5 6 97.0 173.2 10 0 0 6 18.382 36.765 0.176 17.4 2 210.6 242.8 11 2 0 -4 20.538 41.077 0.196 13.61 6 137.8 243.9 12 2 1 1 22.04 44.08 0.21 11.62 12 19.2 8.1 13 2 0 5 22.621 45.243 0.215 10.95 6 68.0 47.8 14 2 1 -2 22.714 45.428 0.216 10.85 12 14.6 4.4 15 1 0 7 23.192 46.383 0.22 10.35 6 201.3 396.0 16 1 1 6 23.47 46.94 0.223 10.08 12 29.6 16.7 17 3 0 0 24.917 49.833 0.236 8.8 6 37.8 11.9 18 2 1 4 25.272 50.543 0.239 8.52 12 22.9 8.5 19 1 0 -8 26.315 52.63 0.248 7.77 6 38.1 10.7 20 3 0 -3 26.733 53.467 0.251 7.49 6 250.9 445.3 21 3 0 3 26.733 53.467 0.251 7.49 6 44.6 14.1 22 2 1 -5 27.071 54.142 0.254 7.28 12 13.7 2.6 23 2 0 -7 27.573 55.145 0.259 6.99 6 158.2 165.1 24 0 0 9 28.232 56.463 0.264 6.62 2 233.3 113.5 25 2 2 0 29.109 58.218 0.272 6.18 6 284.3 471.5 26 2 0 8 30.375 60.75 0.283 5.62 6 118.2 74.1 27 3 1 -1 30.601 61.202 0.285 5.52 12 5.4 0.3 28 2 2 3 30.756 61.513 0.286 5.46 12 102.5 108.4 29 3 1 2 31.14 62.281 0.289 5.31 12 98.7 97.7 30 2 1 7 31.526 63.053 0.292 5.17 12 41.5 16.8 31 3 0 -6 31.753 63.506 0.294 5.09 6 16.2 1.3 32 3 0 6 31.753 63.506 0.294 5.09 6 15.7 1.2 33 1 1 9 32.135 64.269 0.297 4.96 12 46.7 20.4 34 1 0 10 32.959 65.918 0.304 4.7 6 1.7 0.0 35 3 1 -4 33.247 66.494 0.306 4.61 12 95.0 78.7 36 2 1 -8 34.133 68.266 0.314 4.36 12 113.9 106.8 37 4 0 1 34.346 68.692 0.315 4.31 6 153.6 95.9 38 3 1 5 34.783 69.567 0.319 4.2 12 87.1 60.1 39 4 0 -2 34.854 69.707 0.319 4.18 6 159.7 100.7 40 2 2 6 35.433 70.866 0.324 4.04 12 180.6 248.9 41 1 0 -11 36.51 73.021 0.333 3.81 6 10.9 0.4 42 2 0 -10 36.579 73.159 0.333 3.8 6 299.8 322.5 43 4 0 4 36.855 73.709 0.335 3.75 6 156.9 87.1 44 3 2 1 37.907 75.815 0.343 3.56 12 55.7 20.8 45 4 0 -5 38.328 76.657 0.347 3.49 6 146.7 71.0 46 3 2 -2 38.396 76.792 0.347 3.48 12 107.9 76.6 47 3 1 -7 38.748 77.496 0.35 3.43 12 79.5 40.9 48 0 0 12 39.103 78.206 0.353 3.37 2 59.0 3.7 49 3 0 -9 39.305 78.61 0.354 3.35 6 116.1 42.6 50 3 0 9 39.305 78.61 0.354 3.35 6 24.1 1.8 51 2 0 11 39.999 79.997 0.359 3.25 6 156.2 75.0 52 4 1 0 40.057 80.113 0.36 3.25 12 35.4 7.7 53 2 1 10 40.066 80.131 0.36 3.25 12 12.1 0.9 54 3 2 4 40.333 80.666 0.362 3.21 12 63.4 24.4 55 3 1 8 41.16 82.32 0.368 3.12 12 52.1 16.0 56 4 1 -3 41.497 82.994 0.37 3.09 12 94.2 51.7 57 4 1 3 41.497 82.994 0.37 3.09 12 117.6 80.6 58 3 2 -5 41.771 83.543 0.372 3.06 12 23.7 3.2 59 4 0 7 42.183 84.365 0.375 3.02 6 142.1 57.6 60 1 1 12 42.531 85.063 0.378 2.99 12 46.2 12.0 61 2 2 9 42.73 85.46 0.379 2.98 12 128.2 92.3 62 2 1 -11 43.413 86.826 0.384 2.92 12 1.8 0.0 63 1 0 13 44.232 88.463 0.39 2.87 6 94.9 24.4 64 4 0 -8 44.561 89.123 0.392 2.85 6 56.9 8.7 65 5 0 -1 44.759 89.519 0.394 2.84 6 2.2 0.0 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 8.624 17.248 5.96519 262.0 17.7 17.8 5.6 2 0 0 3 9.072 18.144 5.67265 515.1 34.9 34.9 5.6 3 1 0 2 10.103 20.206 5.09901 1477.3 100.0 100.0 5.6 4 1 1 0 14.078 28.155 3.67731 85.0 5.8 5.7 5.6 5 1 0 4 14.645 29.29 3.53782 109.0 7.4 7.3 5.6 6 2 0 1 16.603 33.206 3.13031 1340.7 90.8 89.8 5.6 7 1 1 3 16.85 33.701 3.08568 1246.3 84.4 83.5 5.7 8 1 0 5 17.336 34.671 3.00187 32.9 2.2 2.2 5.7 9 2 0 2 17.451 34.902 2.98259 173.2 11.7 11.6 5.7 10 0 0 6 18.382 36.765 2.83632 242.8 16.4 16.2 5.7 11 2 0 4 20.538 41.077 2.54951 243.9 16.5 16.2 5.7 12 2 0 5 22.621 45.243 2.32544 47.8 3.2 3.2 5.7 13 1 0 7 23.192 46.383 2.2713 396.0 26.8 26.2 5.7 14 1 1 6 23.47 46.94 2.24589 16.7 1.1 1.1 5.7 15 3 0 3 26.733 53.467 1.9884 459.4 31.1 30.1 5.8 16 2 0 7 27.573 55.145 1.93242 165.1 11.2 10.8 5.8 17 0 0 9 28.232 56.463 1.89088 113.5 7.7 7.4 5.8 18 2 2 0 29.109 58.218 1.83866 471.5 31.9 30.7 5.8 19 2 0 8 30.375 60.75 1.76891 74.1 5.0 4.8 5.8 20 2 2 3 30.756 61.513 1.74907 108.4 7.3 7.0 5.8 21 3 1 2 31.14 62.281 1.72964 97.7 6.6 6.3 5.8 22 2 1 7 31.526 63.053 1.71061 16.8 1.1 1.1 5.9 23 1 1 9 32.135 64.269 1.6816 20.4 1.4 1.3 5.9 24 3 1 4 33.247 66.494 1.63148 78.7 5.3 5.1 5.9 25 2 1 8 34.133 68.266 1.59407 106.8 7.2 6.8 5.9 26 4 0 1 34.346 68.692 1.5854 95.9 6.5 6.1 5.9 27 3 1 5 34.783 69.567 1.56792 60.1 4.1 3.8 5.9 28 4 0 2 34.854 69.707 1.56515 100.7 6.8 6.4 5.9 29 2 2 6 35.433 70.866 1.54284 248.9 16.9 15.9 5.9 30 2 0 10 36.579 73.159 1.50093 322.5 21.8 20.5 6.0 31 4 0 4 36.855 73.709 1.4913 87.1 5.9 5.5 6.0 32 3 2 1 37.907 75.815 1.45586 20.8 1.4 1.3 6.0 33 4 0 5 38.328 76.657 1.44229 71.0 4.8 4.5 6.0 34 3 2 2 38.396 76.792 1.44014 76.6 5.2 4.8 6.0 35 3 1 7 38.748 77.496 1.42909 40.9 2.8 2.6 6.0 36 3 0 9 39.305 78.61 1.41205 44.4 3.0 2.8 6.0 37 2 0 11 39.999 79.997 1.39157 75.0 5.1 4.7 6.0 38 3 2 4 40.333 80.666 1.38198 24.4 1.7 1.5 6.1 39 3 1 8 41.16 82.32 1.35902 16.0 1.1 1.0 6.1 40 4 1 3 41.497 82.994 1.34996 132.3 9.0 8.2 6.1 41 4 0 7 42.183 84.365 1.33204 57.6 3.9 3.6 6.1 42 2 2 9 42.73 85.46 1.3182 92.3 6.2 5.7 6.1 43 1 0 13 44.232 88.463 1.28227 24.4 1.7 1.5 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) |