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 *** *********************** PHARMACOSIDERITE 1, f-alumopharmacosiderite, DF KFe(4)[AsO(4)](3)(OH)(4).5H(2)O Cubic P 4(-)3m Z = 1 R =0.066 11 .10 .1993 Ref.Str.: Burger M.J., Dollase W.A., Garayochea-Wittke I. (1967) * Z. Kristallogr., 125, 92-108 Reserv: Pos. K is not exactly plased. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.98 alpha = 90.0 b = 7.98 beta = 90.0 c = 7.98 gamma = 90.0 Unit cell volume (cub. angs.) = 508.17 Molar volume ( cub.cm/mol.) = 306.09 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1426 0.1426 0.1426 1.1 Fe = 1.00 2 0.5 0.0 0.0 1.5 As = 1.00 3 0.1223 0.1223 0.3787 1.8 O = 1.00 4 0.8847 0.8847 0.8847 1.2 O = 1.00 5 0.068 0.5 0.5 3.3 H(2)O = 0.5 , H(2)O = 0.0 6 0.694 0.694 0.694 2.5 H(2)O = 0.5 , H(2)O = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1426 0.1426 0.1426 2 2 0.5 0.0 0.0 3 3 0.1223 0.1223 0.3787 4 4 0.8847 0.8847 0.8847 5 5 0.068 0.5 0.5 6 6 0.694 0.694 0.694 7 2 0.0 0.5 0.0 8 5 0.5 0.068 0.5 9 1 0.1426 0.8574 0.8574 10 1 0.8574 0.8574 0.1426 11 1 0.8574 0.1426 0.8574 12 3 0.1223 0.8777 0.6213 13 3 0.8777 0.8777 0.3787 14 3 0.8777 0.1223 0.6213 15 4 0.8847 0.1153 0.1153 16 4 0.1153 0.1153 0.8847 17 4 0.1153 0.8847 0.1153 18 5 0.5 0.932 0.5 19 5 0.932 0.5 0.5 20 6 0.694 0.306 0.306 21 6 0.306 0.306 0.694 22 6 0.306 0.694 0.306 23 2 0.0 0.0 0.5 24 3 0.1223 0.3787 0.1223 25 3 0.3787 0.1223 0.1223 26 5 0.5 0.5 0.068 27 3 0.8777 0.6213 0.1223 28 3 0.6213 0.1223 0.8777 29 3 0.8777 0.3787 0.8777 30 3 0.3787 0.8777 0.8777 31 3 0.1223 0.6213 0.8777 32 3 0.6213 0.8777 0.1223 33 5 0.5 0.5 0.932 X-ray density (g/cm cub.) = 2.59 MU (1/cm) = 152.632 Mass attenuation coefficient (cm**2/g) = 58.832 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 2.76 6 1.898 3 2.081 4 2.081 4 2.081 4 1.898 3 1.898 3 2 As 2.628 4 1.6858 3 1.6858 3 1.6858 3 1.6858 3 3 O 3.432 10 3.1952 5 3.1952 5 2.7492 3 2.7604 3 2.7492 3 2.8313 4 2.8313 4 3.2602 6 2.8936 3 2.8936 3 4 O 3.432 10 2.6358 6 2.8313 3 2.8313 3 2.6024 4 2.6024 4 2.6024 4 2.8313 3 2.8313 3 2.8313 3 2.8313 3 5 H(2)O,H(2)O 3.6 11 3.1952 3 3.1952 3 3.5111 3 3.5111 3 1.0853 5 2.8984 6 2.8984 6 3.1952 3 3.5111 3 3.5111 3 3.1952 3 6 H(2)O,H(2)O 3.6 7 2.6358 4 3.2602 3 2.8984 5 2.8984 5 3.2602 3 3.2602 3 2.8984 5 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 0 6.436 12.871 0.063 156.22 6 125.0 5674.7 2 1 1 0 9.121 18.242 0.089 76.66 12 3.7 4.8 3 1 1 1 11.195 22.389 0.109 50.17 8 85.5 1135.2 4 2 0 0 12.954 25.909 0.125 36.94 6 80.1 550.8 5 2 1 0 14.515 29.03 0.14 29.02 24 17.9 86.3 6 1 1 2 15.936 31.871 0.153 23.75 24 71.1 1114.1 7 2 2 0 18.484 36.967 0.177 17.19 12 101.0 814.4 8 2 2 1 19.649 39.299 0.188 15.01 24 34.1 162.1 9 3 0 0 19.649 39.299 0.188 15.01 6 72.7 184.3 10 3 1 0 20.76 41.52 0.198 13.28 24 71.2 626.7 11 1 1 3 21.824 43.648 0.208 11.88 24 83.4 768.1 12 2 2 2 22.848 45.695 0.217 10.71 8 75.9 190.9 13 3 2 0 23.837 47.674 0.226 9.73 24 23.6 50.6 14 3 2 1 24.796 49.593 0.234 8.89 48 25.5 107.1 15 4 0 0 26.638 53.276 0.251 7.56 6 55.3 53.7 16 2 2 3 27.526 55.052 0.258 7.01 24 19.2 24.0 17 4 1 0 27.526 55.052 0.258 7.01 24 40.8 108.4 18 1 1 4 28.395 56.79 0.266 6.53 24 58.2 205.8 19 3 3 0 28.395 56.79 0.266 6.53 12 37.7 43.2 20 3 3 1 29.247 58.494 0.273 6.11 24 42.7 103.6 21 4 2 0 30.084 60.168 0.28 5.74 24 75.6 304.7 22 4 2 1 30.907 61.815 0.287 5.4 48 34.2 117.3 23 3 3 2 31.718 63.436 0.294 5.1 24 35.8 60.9 24 2 2 4 33.306 66.613 0.307 4.59 24 68.5 200.4 25 4 3 0 34.086 68.172 0.313 4.38 24 82.8 278.5 26 5 0 0 34.086 68.172 0.313 4.38 6 29.6 8.9 27 4 3 1 34.858 69.715 0.319 4.18 48 9.3 6.8 28 5 1 0 34.858 69.715 0.319 4.18 24 25.3 24.9 29 1 1 5 35.621 71.243 0.326 4.0 24 65.1 157.6 30 3 3 3 35.621 71.243 0.326 4.0 8 83.8 87.1 31 4 3 2 37.129 74.258 0.337 3.7 48 17.3 20.5 32 5 2 0 37.129 74.258 0.337 3.7 24 17.8 10.9 33 5 2 1 37.874 75.748 0.343 3.56 48 45.6 137.6 34 4 4 0 39.351 78.701 0.354 3.34 12 141.0 308.5 35 2 2 5 40.083 80.166 0.36 3.24 24 36.5 40.1 36 4 4 1 40.083 80.166 0.36 3.24 24 62.0 116.1 37 3 3 4 40.812 81.624 0.365 3.16 24 54.7 87.7 38 5 3 0 40.812 81.624 0.365 3.16 24 7.5 1.6 39 5 3 1 41.538 83.077 0.371 3.08 48 54.0 167.1 40 4 4 2 42.262 84.525 0.376 3.01 24 45.1 56.9 41 6 0 0 42.262 84.525 0.376 3.01 6 77.5 42.1 42 6 1 0 42.985 85.969 0.381 2.96 24 32.0 28.1 43 1 1 6 43.706 87.412 0.386 2.9 24 23.0 14.3 44 5 3 2 43.706 87.412 0.386 2.9 48 24.2 31.7 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 0 6.436 12.871 7.98 5674.7 100.0 100.0 5.6 2 1 1 1 11.195 22.389 4.60726 1135.2 20.0 19.9 5.6 3 2 0 0 12.954 25.909 3.99 550.8 9.7 9.6 5.6 4 2 1 0 14.515 29.03 3.56876 86.3 1.5 1.5 5.6 5 1 1 2 15.936 31.871 3.25782 1114.1 19.6 19.4 5.6 6 2 2 0 18.484 36.967 2.82136 814.4 14.4 14.1 5.7 7 3 0 0 19.649 39.299 2.66 346.4 6.1 6.0 5.7 8 3 1 0 20.76 41.52 2.5235 626.7 11.0 10.8 5.7 9 1 1 3 21.824 43.648 2.40606 768.1 13.5 13.2 5.7 10 2 2 2 22.848 45.695 2.30363 190.9 3.4 3.3 5.7 11 3 2 1 24.796 49.593 2.13274 107.1 1.9 1.8 5.7 12 4 1 0 27.526 55.052 1.93543 132.5 2.3 2.2 5.8 13 1 1 4 28.395 56.79 1.8809 249.0 4.4 4.2 5.8 14 3 3 1 29.247 58.494 1.83074 103.6 1.8 1.7 5.8 15 4 2 0 30.084 60.168 1.78438 304.7 5.4 5.1 5.8 16 4 2 1 30.907 61.815 1.74138 117.3 2.1 2.0 5.8 17 3 3 2 31.718 63.436 1.70134 60.9 1.1 1.0 5.9 18 2 2 4 33.306 66.613 1.62891 200.4 3.5 3.3 5.9 19 4 3 0 34.086 68.172 1.596 287.4 5.1 4.8 5.9 20 1 1 5 35.621 71.243 1.53575 244.7 4.3 4.0 5.9 21 5 2 1 37.874 75.748 1.45694 137.6 2.4 2.3 6.0 22 4 4 0 39.351 78.701 1.41068 308.5 5.4 5.0 6.0 23 4 4 1 40.083 80.166 1.38914 156.2 2.8 2.5 6.0 24 3 3 4 40.812 81.624 1.36856 89.4 1.6 1.4 6.1 25 5 3 1 41.538 83.077 1.34887 167.1 2.9 2.7 6.1 26 4 4 2 42.262 84.525 1.33 99.0 1.7 1.6 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) |