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 *** *********************** LITHIOPHORITE 2, f-lithiophorite, g-lithiophorite (Al,Li)MnO(2)(OH)(2) Hexagonal R 3(-)m Z = 3 R =0.028 NR =158 12 .9 .1994 Ref.Str.: Post J.E., Appleman D.E. (1994) * Amer. Mineral., 79, 370-374 Reserv: D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 2.9247 alpha = 90.0 b = 2.9247 beta = 90.0 c = 28.169 gamma = 120.0 Unit cell volume (cub. angs.) = 208.67 Molar volume ( cub.cm/mol.) = 41.9 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 Mn = 1.00 2 0.3333 0.6667 0.1667 0.0 Al = 0.65, Li = 0.33 3 0.6667 0.3333 0.0343 0.0 O = 1.00 4 0.6667 0.3333 0.1319 0.0 O = 1.00 5 0.6667 0.3333 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 0.3333 0.6667 0.1667 3 3 0.6667 0.3333 0.0343 4 4 0.6667 0.3333 0.1319 5 5 0.6667 0.3333 0.099 6 1 0.6667 0.3333 0.3333 7 1 0.3333 0.6667 0.6667 8 2 0.0 0.0 0.5 9 2 0.6667 0.3334 0.8334 10 3 0.3334 0.6667 0.3676 11 3 0.0 0.0 0.701 12 4 0.3334 0.6667 0.4652 13 4 0.0 0.0 0.7986 14 5 0.3334 0.6667 0.4323 15 5 0.0 0.0 0.7657 16 3 0.3333 0.6667 0.9657 17 4 0.3333 0.6667 0.8681 18 5 0.3333 0.6667 0.901 19 3 0.6666 0.3333 0.6324 20 3 0.0 0.0 0.299 21 4 0.6666 0.3333 0.5348 22 4 0.0 0.0 0.2014 23 5 0.6666 0.3333 0.5677 24 5 0.0 0.0 0.2343 X-ray density (g/cm cub.) = 3.36 MU (1/cm) = 411.63 Mass attenuation coefficient (cm**2/g) = 122.52 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mn 2.724 6 1.9455 3 1.9453 3 1.9455 3 1.9455 3 1.9453 3 1.9455 3 2 Al ,Li 2.448 6 1.9524 4 1.9528 4 1.9524 4 1.9517 4 1.9515 4 1.9517 4 3 O 3.264 10 2.9247 3 2.9247 3 2.9247 3 2.9247 3 2.9247 3 2.9247 3 2.7493 4 2.5661 3 2.5664 3 2.5661 3 4 O 3.264 10 2.7493 3 2.9247 4 2.9247 4 2.9247 4 2.9247 4 2.9247 4 2.9247 4 2.5863 4 2.5861 4 2.5863 4 5 H 1.632 1 0.9268 4 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 0 0 3 4.706 9.411 0.053 294.21 2 42.4 2433.3 2 0 0 6 9.443 18.886 0.107 71.37 2 108.5 3861.2 3 0 0 9 14.247 28.494 0.16 30.19 2 42.4 248.9 4 1 0 1 17.779 35.557 0.198 18.72 6 35.9 332.9 5 1 0 -2 17.999 35.997 0.201 18.22 6 16.6 69.2 6 1 0 4 18.856 37.711 0.21 16.45 6 99.6 2248.3 7 0 0 12 19.156 38.312 0.213 15.88 2 18.9 26.0 8 1 0 -5 19.477 38.955 0.216 15.31 6 35.9 271.8 9 1 0 7 21.06 42.119 0.233 12.86 6 31.1 171.4 10 1 0 -8 22.001 44.002 0.243 11.66 6 26.0 108.5 11 1 0 10 24.14 48.281 0.265 9.45 6 121.3 1917.1 12 0 0 15 24.216 48.432 0.266 9.39 2 28.5 34.9 13 1 0 -11 25.324 50.649 0.278 8.48 6 27.4 87.5 14 1 0 13 27.893 55.786 0.304 6.8 6 31.0 89.9 15 1 0 -14 29.27 58.539 0.317 6.1 6 80.1 539.4 16 0 0 18 29.486 58.972 0.32 6.0 2 27.7 21.1 17 1 1 0 31.786 63.571 0.342 5.08 6 103.7 752.5 18 1 0 16 32.197 64.394 0.346 4.94 6 66.4 300.2 19 1 1 3 32.215 64.429 0.346 4.93 12 25.5 88.3 20 1 1 6 33.484 66.968 0.358 4.54 12 66.7 556.5 21 1 0 -17 33.745 67.491 0.361 4.47 6 25.9 41.2 22 0 0 21 35.047 70.093 0.373 4.13 2 24.2 11.1 23 1 1 9 35.549 71.098 0.377 4.02 12 25.5 71.9 24 1 0 19 37.014 74.029 0.391 3.72 6 23.1 27.4 25 2 0 -1 37.506 75.012 0.395 3.63 6 23.1 26.8 26 2 0 2 37.639 75.278 0.396 3.6 6 21.5 23.0 27 2 0 -4 38.169 76.338 0.401 3.52 6 65.8 210.1 28 1 1 12 38.359 76.718 0.403 3.49 12 21.5 44.2 29 2 0 5 38.565 77.131 0.405 3.45 6 23.1 25.4 30 1 0 -20 38.738 77.477 0.406 3.43 6 87.2 359.4 31 2 0 -7 39.616 79.232 0.414 3.3 6 21.3 20.7 32 2 0 8 40.269 80.537 0.42 3.22 6 24.6 26.8 33 0 0 24 41.017 82.033 0.426 3.14 2 65.7 62.1 34 2 0 -10 41.826 83.652 0.433 3.05 6 82.5 286.3 35 1 1 15 41.883 83.765 0.433 3.05 12 20.3 34.5 36 1 0 22 42.383 84.767 0.438 3.0 6 19.9 16.3 37 2 0 11 42.73 85.46 0.44 2.98 6 19.7 15.8 38 1 0 -23 44.315 88.63 0.453 2.87 6 20.6 16.7 39 2 0 -13 44.789 89.577 0.457 2.84 6 21.4 17.9 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 0 0 3 4.706 9.411 9.38967 2433.3 63.0 63.4 5.6 2 0 0 6 9.443 18.886 4.69483 3861.2 100.0 100.0 5.6 3 0 0 9 14.247 28.494 3.12989 248.9 6.4 6.4 5.6 4 1 0 1 17.779 35.557 2.52269 332.9 8.6 8.5 5.7 5 1 0 2 17.999 35.997 2.49288 69.2 1.8 1.8 5.7 6 1 0 4 18.856 37.711 2.38339 2248.3 58.2 57.4 5.7 7 1 0 5 19.477 38.955 2.31013 271.8 7.0 6.9 5.7 8 1 0 7 21.06 42.119 2.1436 171.4 4.4 4.4 5.7 9 1 0 8 22.001 44.002 2.05616 108.5 2.8 2.7 5.7 10 1 0 10 24.14 48.281 1.88344 1917.1 49.7 48.4 5.7 11 1 0 11 25.324 50.649 1.80081 87.5 2.3 2.2 5.8 12 1 0 13 27.893 55.786 1.64653 89.9 2.3 2.2 5.8 13 1 0 14 29.27 58.539 1.57547 539.4 14.0 13.4 5.8 14 1 1 0 31.786 63.571 1.46235 752.5 19.5 18.6 5.9 15 1 0 16 32.197 64.394 1.44564 388.5 10.1 9.6 5.9 16 1 1 6 33.484 66.968 1.39619 556.5 14.4 13.7 5.9 17 1 0 17 33.745 67.491 1.38663 41.2 1.1 1.0 5.9 18 1 1 9 35.549 71.098 1.32488 71.9 1.9 1.8 5.9 19 2 0 4 38.169 76.338 1.24644 210.1 5.4 5.1 6.0 20 1 1 12 38.359 76.718 1.24121 44.2 1.1 1.1 6.0 21 1 0 20 38.738 77.477 1.23094 359.4 9.3 8.7 6.0 22 0 0 24 41.017 82.033 1.17371 62.1 1.6 1.5 6.1 23 2 0 10 41.826 83.652 1.15507 286.3 7.4 6.8 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) |