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 *** *********************** ROKUHNITE 1, syn Fe''Cl(2).2H(2)O Monoclinic C 2/m Z = 2 C2/m 30 .5 .1907 Ref.Str.: Morosin B., Graeber E.J. (1965) * J. Chem. Phys., 42, 898-901 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.355 alpha = 90.0 b = 8.548 beta = 98.18 c = 3.637 gamma = 90.0 Unit cell volume (cub. angs.) = 226.33 Molar volume ( cub.cm/mol.) = 68.16 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 Fe = 1.00 2 0.2387 0.0 0.5584 0.0 Cl = 1.00 3 0.0 0.2427 0.0 0.0 O = 1.00 4 0.0964 0.326 0.099 0.0 H = 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 0.2387 0.0 0.5584 3 3 0.0 0.2427 0.0 4 4 0.0964 0.326 0.099 5 2 0.7613 0.0 0.4416 6 3 0.0 0.7573 0.0 7 4 0.9036 0.674 0.901 8 4 0.0964 0.674 0.099 9 4 0.9036 0.326 0.901 10 1 0.5 0.5 0.0 11 2 0.7387 0.5 0.5584 12 3 0.5 0.2573 0.0 13 4 0.5964 0.174 0.099 14 2 0.2613 0.5 0.4416 15 3 0.5 0.7427 0.0 16 4 0.4036 0.826 0.901 17 4 0.5964 0.826 0.099 18 4 0.4036 0.174 0.901 X-ray density (g/cm cub.) = 2.39 MU (1/cm) = 219.09 Mass attenuation coefficient (cm**2/g) = 91.754 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 3.132 6 2.4883 2 2.5421 2 2.0749 3 2.5421 2 2.4883 2 2.0749 3 2 Cl 4.344 14 3.637 2 3.637 2 3.2814 3 3.2399 3 3.9274 2 3.4758 2 3.2814 3 3.2399 3 3.1987 3 3.7104 3 4.3007 2 4.3007 2 3.1987 3 3.7104 3 3 O 3.804 12 3.2399 2 3.2814 2 3.637 3 3.637 3 3.2814 2 3.2399 2 3.7104 2 3.1987 2 3.6796 3 3.6796 3 3.1987 2 3.7104 2 4 H 2.172 1 1.0326 3 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 1 0 9.287 18.574 0.09 73.86 4 51.2 1511.4 2 0 2 0 12.08 24.16 0.117 42.79 2 73.3 896.5 3 2 0 0 14.225 28.449 0.137 30.29 2 17.9 37.9 4 0 0 1 14.386 28.773 0.139 29.57 2 23.8 65.3 5 1 1 -1 16.334 32.667 0.157 22.51 4 19.0 63.8 6 1 1 1 18.095 36.189 0.174 18.01 4 57.2 460.1 7 2 2 0 18.83 37.661 0.18 16.5 4 33.2 141.7 8 2 0 -1 18.883 37.766 0.181 16.4 2 113.3 821.5 9 0 2 1 18.957 37.914 0.182 16.26 4 31.5 125.9 10 1 3 0 19.701 39.401 0.188 14.93 4 45.1 237.5 11 2 0 1 21.93 43.861 0.209 11.75 2 106.0 515.4 12 3 1 0 22.529 45.058 0.214 11.05 4 30.8 81.6 13 2 2 -1 22.669 45.338 0.215 10.9 4 56.0 266.5 14 1 3 -1 24.096 48.193 0.228 9.49 4 20.3 30.4 15 0 4 0 24.744 49.487 0.234 8.94 2 100.6 353.0 16 3 1 -1 25.288 50.577 0.239 8.51 4 61.7 252.9 17 2 2 1 25.348 50.696 0.239 8.46 4 60.7 243.2 18 1 3 1 25.406 50.811 0.24 8.42 4 48.6 155.3 19 3 3 0 28.957 57.914 0.271 6.25 4 23.5 27.0 20 3 1 1 28.97 57.94 0.271 6.24 4 31.1 47.1 21 2 4 0 29.036 58.072 0.271 6.21 4 12.4 7.5 22 0 4 1 29.127 58.254 0.272 6.17 4 14.2 9.7 23 4 0 0 29.436 58.872 0.275 6.02 2 89.2 187.3 24 0 0 2 29.797 59.593 0.278 5.86 2 83.2 158.3 25 1 1 -2 30.369 60.739 0.283 5.62 4 62.9 173.6 26 4 0 -1 31.21 62.42 0.29 5.29 2 19.4 7.7 27 3 3 -1 31.311 62.622 0.291 5.25 4 54.2 120.5 28 2 0 -2 31.472 62.943 0.292 5.19 2 28.7 16.7 29 2 4 -1 31.944 63.887 0.296 5.03 4 83.0 270.5 30 4 2 0 32.287 64.573 0.299 4.91 4 55.2 117.0 31 1 5 0 32.509 65.018 0.3 4.84 4 38.4 55.7 32 1 1 2 32.605 65.21 0.301 4.81 4 11.0 4.5 33 0 2 2 32.629 65.258 0.301 4.8 4 45.1 76.1 34 4 2 -1 33.976 67.952 0.312 4.41 4 12.3 5.2 35 2 4 1 34.122 68.245 0.314 4.37 4 84.7 244.4 36 2 2 -2 34.226 68.452 0.314 4.34 4 8.2 2.3 37 3 3 1 34.585 69.169 0.317 4.25 4 22.8 17.3 38 4 0 1 35.548 71.095 0.325 4.02 2 8.3 1.1 39 3 1 -2 35.766 71.533 0.327 3.97 4 2.0 0.1 40 1 5 -1 35.782 71.564 0.327 3.97 4 18.2 10.3 41 2 0 2 35.793 71.586 0.327 3.96 2 14.8 3.4 42 1 3 -2 35.862 71.724 0.327 3.95 4 57.8 103.1 43 1 5 1 36.825 73.65 0.335 3.75 4 44.6 58.4 44 1 3 2 37.935 75.871 0.344 3.55 4 6.5 1.2 45 4 2 1 38.163 76.326 0.345 3.52 4 17.5 8.4 46 2 2 2 38.402 76.804 0.347 3.48 4 11.8 3.8 47 5 1 0 38.547 77.095 0.348 3.46 4 44.4 53.2 48 0 6 0 38.891 77.782 0.351 3.41 2 54.0 38.7 49 5 1 -1 39.619 79.237 0.356 3.3 4 8.3 1.8 50 3 5 0 39.791 79.583 0.358 3.28 4 26.0 17.4 51 4 4 0 40.206 80.411 0.361 3.23 4 76.7 148.4 52 4 0 -2 40.336 80.672 0.362 3.21 2 62.0 48.2 53 0 4 2 40.52 81.04 0.363 3.19 4 68.2 116.0 54 3 3 -2 40.931 81.861 0.366 3.15 4 1.4 0.0 55 4 4 -1 41.767 83.535 0.372 3.06 4 15.1 5.5 56 3 5 -1 41.858 83.715 0.373 3.05 4 50.3 60.2 57 3 1 2 41.892 83.784 0.373 3.05 4 47.4 53.4 58 2 4 -2 42.001 84.002 0.374 3.04 4 19.6 9.1 59 2 6 0 42.393 84.786 0.377 3.0 4 16.3 6.2 60 0 6 1 42.471 84.942 0.377 3.0 4 13.6 4.3 61 4 2 -2 42.864 85.728 0.38 2.96 4 33.3 25.7 62 5 3 0 43.62 87.24 0.386 2.91 4 36.8 30.7 63 5 1 1 44.627 89.255 0.393 2.85 4 29.6 19.5 64 5 3 -1 44.669 89.338 0.393 2.85 4 3.4 0.3 65 3 5 1 44.85 89.701 0.394 2.84 4 26.5 15.6 66 2 6 -1 44.938 89.876 0.395 2.83 4 46.2 47.1 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 1 0 9.287 18.574 5.54245 1511.4 100.0 100.0 5.6 2 0 2 0 12.08 24.16 4.274 896.5 59.3 59.1 5.6 3 2 0 0 14.225 28.449 3.64008 37.9 2.5 2.5 5.6 4 0 0 1 14.386 28.773 3.6 65.3 4.3 4.3 5.6 5 1 1 -1 16.334 32.667 3.18052 63.8 4.2 4.2 5.6 6 1 1 1 18.095 36.189 2.8799 460.1 30.4 30.0 5.7 7 2 2 0 18.83 37.661 2.77122 141.7 9.4 9.2 5.7 8 2 0 -1 18.883 37.766 2.76379 821.5 54.4 53.5 5.7 9 0 2 1 18.957 37.914 2.75341 125.9 8.3 8.2 5.7 10 1 3 0 19.701 39.401 2.65335 237.5 15.7 15.4 5.7 11 2 0 1 21.93 43.861 2.39493 515.4 34.1 33.4 5.7 12 3 1 0 22.529 45.058 2.33447 81.6 5.4 5.3 5.7 13 2 2 -1 22.669 45.338 2.32082 266.5 17.6 17.2 5.7 14 1 3 -1 24.096 48.193 2.19084 30.4 2.0 2.0 5.7 15 0 4 0 24.744 49.487 2.137 353.0 23.4 22.7 5.7 16 3 1 -1 25.288 50.577 2.09389 252.9 16.7 16.2 5.8 17 2 2 1 25.348 50.696 2.08928 243.2 16.1 15.6 5.8 18 1 3 1 25.406 50.811 2.08488 155.3 10.3 10.0 5.8 19 3 1 1 28.97 57.94 1.8467 74.1 4.9 4.7 5.8 20 4 0 0 29.436 58.872 1.82004 187.3 12.4 11.9 5.8 21 0 0 2 29.797 59.593 1.8 158.3 10.5 10.1 5.8 22 1 1 -2 30.369 60.739 1.7692 173.6 11.5 11.0 5.8 23 3 3 -1 31.311 62.622 1.72115 120.5 8.0 7.6 5.8 24 2 0 -2 31.472 62.943 1.71327 16.7 1.1 1.1 5.9 25 2 4 -1 31.944 63.887 1.69058 270.5 17.9 17.1 5.9 26 4 2 0 32.287 64.573 1.67453 117.0 7.7 7.4 5.9 27 1 5 0 32.509 65.018 1.66433 55.7 3.7 3.5 5.9 28 0 2 2 32.629 65.258 1.65888 80.6 5.3 5.1 5.9 29 2 4 1 34.122 68.245 1.59451 244.4 16.2 15.3 5.9 30 3 3 1 34.585 69.169 1.5758 17.3 1.1 1.1 5.9 31 1 3 -2 35.862 71.724 1.52682 103.1 6.8 6.4 5.9 32 1 5 1 36.825 73.65 1.49232 58.4 3.9 3.6 6.0 33 5 1 0 38.547 77.095 1.43536 53.2 3.5 3.3 6.0 34 0 6 0 38.891 77.782 1.42467 38.7 2.6 2.4 6.0 35 3 5 0 39.791 79.583 1.39761 17.4 1.2 1.1 6.0 36 4 4 0 40.206 80.411 1.38561 148.4 9.8 9.1 6.0 37 4 0 -2 40.336 80.672 1.38189 48.2 3.2 2.9 6.1 38 0 4 2 40.52 81.04 1.37671 116.0 7.7 7.1 6.1 39 3 5 -1 41.858 83.715 1.34045 60.2 4.0 3.7 6.1 40 3 1 2 41.892 83.784 1.33956 53.4 3.5 3.2 6.1 41 4 2 -2 42.864 85.728 1.31487 25.7 1.7 1.5 6.1 42 5 3 0 43.62 87.24 1.29656 30.7 2.0 1.8 6.2 43 5 1 1 44.627 89.255 1.27327 19.5 1.3 1.2 6.2 44 3 5 1 44.85 89.701 1.26828 15.6 1.0 0.9 6.2 45 2 6 -1 44.938 89.876 1.26632 47.1 3.1 2.8 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) |