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 *** *********************** NATROJAROSITE 6, t-alunite, at 0.0001 GPa, g-alunite NaFe(3)[SO(4)](2)(OH)(6) Hexagonal R 3(-)m Z = 3 R3(-)m 2 .12 .16 Ref.Str.: Nestola F., Mills S.J., Periotto B., Scandolo L. (2013) * Mineral. Mag., 77, 3007-3017 L: $Na1 Fe3 S2 O14 H6$ R: Locality - Londonderry Li deposit, Nepean, Western Australia, Australia. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.317 alpha = 90.0 b = 7.317 beta = 90.0 c = 16.5955 gamma = 120.0 Unit cell volume (cub. angs.) = 769.46 Molar volume ( cub.cm/mol.) = 154.49 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 Na = 1.00 2 0.8333 0.1667 0.1667 0.0 Fe = 1.00 3 0.6667 0.3333 0.0208 0.0 S = 1.00 4 0.6667 0.3333 0.9321 0.0 O = 1.00 5 0.7769 0.2231 0.0502 0.0 O = 1.00 6 0.1268 0.2536 0.1331 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 0.8333 0.1667 0.1667 3 3 0.6667 0.3333 0.0208 4 4 0.6667 0.3333 0.9321 5 5 0.7769 0.2231 0.0502 6 6 0.1268 0.2536 0.1331 7 2 0.8333 0.6666 0.1667 8 2 0.3334 0.1667 0.1667 9 5 0.7769 0.5538 0.0502 10 5 0.4462 0.2231 0.0502 11 6 0.7464 0.8732 0.1331 12 6 0.1268 0.8732 0.1331 13 1 0.6667 0.3333 0.3333 14 1 0.3333 0.6667 0.6667 15 2 0.5 0.0 0.5 16 2 0.6667 0.8333 0.8333 17 3 0.3333 0.6667 0.3541 18 3 0.0 0.0 0.6875 19 4 0.3333 0.6667 0.2654 20 4 0.0 0.0 0.5988 21 5 0.4436 0.8871 0.3835 22 5 0.7795 0.8898 0.7169 23 6 0.4131 0.2065 0.4664 24 6 0.4601 0.5399 0.7998 25 2 0.0 0.5 0.5 26 2 0.1666 0.8333 0.8333 27 2 0.5 0.5 0.5 28 2 0.1666 0.3333 0.8333 29 5 0.1129 0.5564 0.3835 30 5 0.1102 0.8898 0.7169 31 5 0.4436 0.5564 0.3835 32 5 0.1102 0.2204 0.7169 33 6 0.7935 0.2065 0.4664 34 6 0.4601 0.9203 0.7998 35 6 0.7935 0.5869 0.4664 36 6 0.0797 0.5398 0.7998 37 3 0.3333 0.6667 0.9792 38 4 0.3333 0.6667 0.0679 39 5 0.2231 0.7769 0.9498 40 6 0.8732 0.7464 0.8669 41 5 0.2231 0.4462 0.9498 42 5 0.5538 0.7769 0.9498 43 6 0.2536 0.1268 0.8669 44 6 0.8732 0.1268 0.8669 45 3 0.6667 0.3333 0.6459 46 3 0.0 0.0 0.3125 47 4 0.6667 0.3333 0.7346 48 4 0.0 0.0 0.4012 49 5 0.5564 0.1129 0.6165 50 5 0.2205 0.1102 0.2831 51 6 0.5869 0.7935 0.5336 52 6 0.5399 0.4601 0.2002 53 5 0.8871 0.4436 0.6165 54 5 0.8898 0.1102 0.2831 55 5 0.5564 0.4436 0.6165 56 5 0.8898 0.7796 0.2831 57 6 0.2065 0.7935 0.5336 58 6 0.5399 0.0797 0.2002 59 6 0.2065 0.4131 0.5336 60 6 0.9203 0.4602 0.2002 X-ray density (g/cm cub.) = 3.14 MU (1/cm) = 147.111 Mass attenuation coefficient (cm**2/g) = 46.897 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na 2.856 6 2.7316 6 2.7316 6 2.7316 6 2.7316 6 2.7316 6 2.7316 6 2 Fe 2.64 6 2.0609 5 1.99 6 1.9901 6 2.061 5 1.9899 6 1.99 6 3 S 2.028 4 1.472 4 1.4797 5 1.4797 5 1.4797 5 4 O 3.312 7 2.4068 5 2.4068 5 2.4068 5 2.8323 6 2.8323 6 2.8322 6 3.2781 4 5 O 3.312 10 2.4068 4 2.8153 6 2.4197 5 2.4197 5 2.8154 6 3.2819 5 3.2819 5 3.2776 6 2.9136 6 2.9137 6 6 OH 3.36 10 2.8153 5 2.8154 5 2.7834 6 2.7834 6 2.8323 4 3.2777 5 2.9136 5 2.8448 6 2.9136 5 2.8448 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 8.69 17.381 0.084 84.67 6 56.7 275.4 2 0 0 3 9.305 18.61 0.09 73.57 2 123.1 376.3 3 1 0 -2 10.23 20.461 0.099 60.49 6 138.8 1181.5 4 1 1 0 14.152 28.303 0.137 30.63 6 61.5 117.4 5 1 0 4 14.933 29.866 0.144 27.31 6 65.4 118.4 6 2 0 -1 16.703 33.406 0.161 21.45 6 249.1 1348.2 7 1 1 3 17.045 34.09 0.164 20.52 12 183.1 1394.6 8 2 0 2 17.589 35.178 0.169 19.16 6 101.5 199.9 9 1 0 -5 17.711 35.422 0.17 18.88 6 39.5 29.8 10 0 0 6 18.868 37.736 0.181 16.43 2 230.2 294.1 11 2 0 -4 20.807 41.613 0.199 13.22 6 146.7 288.4 12 2 1 1 22.168 44.337 0.211 11.46 12 26.3 16.1 13 2 1 -2 22.874 45.748 0.217 10.68 12 28.8 18.0 14 2 0 5 22.972 45.945 0.218 10.58 6 63.2 42.8 15 1 0 7 23.755 47.51 0.225 9.81 6 213.8 454.1 16 1 1 6 23.917 47.833 0.227 9.66 12 19.7 7.6 17 3 0 0 25.054 50.107 0.237 8.69 6 28.7 7.2 18 2 1 4 25.545 51.09 0.241 8.31 12 12.9 2.8 19 3 0 -3 26.955 53.909 0.253 7.35 6 247.4 456.1 20 3 0 3 26.955 53.909 0.253 7.35 6 47.4 16.7 21 1 0 -8 26.981 53.962 0.254 7.34 6 56.2 23.5 22 2 1 -5 27.422 54.844 0.257 7.07 12 38.5 21.3 23 2 0 -7 28.113 56.226 0.263 6.68 6 167.1 189.2 24 0 0 9 29.018 58.035 0.271 6.22 2 186.9 73.4 25 2 2 0 29.273 58.547 0.273 6.1 6 292.7 529.7 26 3 1 -1 30.783 61.566 0.286 5.45 12 10.8 1.3 27 2 2 3 30.999 61.997 0.288 5.37 12 98.7 106.0 28 2 0 8 31.023 62.046 0.288 5.36 6 123.3 82.5 29 3 1 2 31.348 62.696 0.291 5.24 12 86.1 78.7 30 2 1 7 32.064 64.128 0.297 4.98 12 62.8 39.9 31 3 0 -6 32.197 64.393 0.298 4.94 6 5.2 0.1 32 3 0 6 32.197 64.393 0.298 4.94 6 15.6 1.2 33 1 1 9 32.902 65.805 0.304 4.71 12 68.3 44.5 34 3 1 -4 33.554 67.108 0.309 4.52 12 93.4 79.9 35 1 0 10 33.859 67.719 0.311 4.44 6 21.2 2.0 36 4 0 1 34.554 69.109 0.317 4.25 6 140.4 84.9 37 2 1 -8 34.78 69.561 0.319 4.2 12 110.9 104.6 38 4 0 -2 35.087 70.174 0.321 4.12 6 169.7 120.3 39 3 1 5 35.162 70.324 0.322 4.11 12 90.9 68.8 40 2 2 6 35.891 71.781 0.328 3.94 12 188.5 283.9 41 4 0 4 37.184 74.369 0.338 3.69 6 168.6 106.2 42 2 0 -10 37.477 74.953 0.34 3.63 6 289.8 309.2 43 1 0 -11 37.55 75.099 0.341 3.62 6 3.2 0.0 44 3 2 1 38.144 76.288 0.345 3.52 12 63.0 28.3 45 3 2 -2 38.657 77.313 0.349 3.44 12 90.5 57.1 46 4 0 -5 38.729 77.458 0.35 3.43 6 124.7 54.0 47 3 1 -7 39.311 78.623 0.354 3.35 12 74.7 37.8 48 3 0 -9 40.084 80.169 0.36 3.24 6 147.5 71.5 49 3 0 9 40.084 80.169 0.36 3.24 6 25.2 2.1 50 0 0 12 40.299 80.597 0.362 3.22 2 62.0 4.2 51 4 1 0 40.305 80.61 0.362 3.22 12 42.0 11.5 52 3 2 4 40.689 81.379 0.364 3.17 12 63.8 26.2 53 2 1 10 40.974 81.949 0.367 3.14 12 20.9 2.8 54 2 0 11 41.046 82.091 0.367 3.13 6 153.6 74.9 55 4 1 -3 41.817 83.635 0.373 3.06 12 100.8 62.9 56 4 1 3 41.817 83.635 0.373 3.06 12 123.6 94.6 57 3 1 8 41.839 83.678 0.373 3.05 12 42.4 11.1 58 3 2 -5 42.199 84.399 0.375 3.02 12 18.9 2.2 59 4 0 7 42.771 85.543 0.38 2.97 6 130.3 51.1 60 2 2 9 43.533 87.065 0.385 2.92 12 99.2 58.2 61 1 1 12 43.744 87.488 0.387 2.9 12 11.4 0.8 62 2 1 -11 44.483 88.966 0.392 2.86 12 9.2 0.5 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 8.69 17.381 5.91984 275.4 19.7 20.0 5.6 2 0 0 3 9.305 18.61 5.53183 376.3 27.0 27.3 5.6 3 1 0 2 10.23 20.461 5.03614 1181.5 84.7 85.6 5.6 4 1 1 0 14.152 28.303 3.6585 117.4 8.4 8.5 5.6 5 1 0 4 14.933 29.866 3.47107 118.4 8.5 8.5 5.6 6 2 0 1 16.703 33.406 3.11214 1348.2 96.7 96.7 5.7 7 1 1 3 17.045 34.09 3.05152 1394.6 100.0 100.0 5.7 8 2 0 2 17.589 35.178 2.95992 199.9 14.3 14.3 5.7 9 1 0 5 17.711 35.422 2.94019 29.8 2.1 2.1 5.7 10 0 0 6 18.868 37.736 2.76592 294.1 21.1 21.0 5.7 11 2 0 4 20.807 41.613 2.51807 288.4 20.7 20.5 5.7 12 2 1 1 22.168 44.337 2.37049 16.1 1.2 1.1 5.7 13 2 1 2 22.874 45.748 2.30111 18.0 1.3 1.3 5.7 14 2 0 5 22.972 45.945 2.2918 42.8 3.1 3.0 5.7 15 1 0 7 23.755 47.51 2.22047 454.1 32.6 32.1 5.7 16 3 0 3 26.955 53.909 1.97328 496.2 35.6 34.8 5.8 17 2 1 5 27.422 54.844 1.94219 21.3 1.5 1.5 5.8 18 2 0 7 28.113 56.226 1.8982 189.2 13.6 13.2 5.8 19 0 0 9 29.018 58.035 1.84394 73.4 5.3 5.1 5.8 20 2 2 0 29.273 58.547 1.82925 529.7 38.0 36.9 5.8 21 2 2 3 30.999 61.997 1.73676 188.5 13.5 13.1 5.8 22 3 1 2 31.348 62.696 1.71934 78.7 5.6 5.5 5.8 23 2 1 7 32.064 64.128 1.68491 39.9 2.9 2.8 5.9 24 1 1 9 32.902 65.805 1.64662 44.5 3.2 3.1 5.9 25 3 1 4 33.554 67.108 1.61828 79.9 5.7 5.5 5.9 26 4 0 1 34.554 69.109 1.57701 84.9 6.1 5.8 5.9 27 2 1 8 34.78 69.561 1.56804 104.6 7.5 7.2 5.9 28 4 0 2 35.087 70.174 1.55607 120.3 8.6 8.2 5.9 29 3 1 5 35.162 70.324 1.55318 68.8 4.9 4.7 5.9 30 2 2 6 35.891 71.781 1.52576 283.9 20.4 19.4 5.9 31 4 0 4 37.184 74.369 1.47996 106.2 7.6 7.2 6.0 32 2 0 10 37.477 74.953 1.47009 309.2 22.2 21.0 6.0 33 3 2 1 38.144 76.288 1.44819 28.3 2.0 1.9 6.0 34 3 2 2 38.657 77.313 1.43193 57.1 4.1 3.9 6.0 35 4 0 5 38.729 77.458 1.42968 54.0 3.9 3.6 6.0 36 3 1 7 39.311 78.623 1.41186 37.8 2.7 2.5 6.0 37 3 0 9 40.084 80.169 1.3891 73.6 5.3 4.9 6.0 38 4 1 0 40.305 80.61 1.38278 15.7 1.1 1.1 6.1 39 3 2 4 40.689 81.379 1.37196 26.2 1.9 1.8 6.1 40 2 0 11 41.046 82.091 1.36214 74.9 5.4 5.0 6.1 41 4 1 3 41.817 83.635 1.34151 168.7 12.1 11.2 6.1 42 4 0 7 42.771 85.543 1.31718 51.1 3.7 3.4 6.1 43 2 2 9 43.533 87.065 1.29864 58.2 4.2 3.8 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) |