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 *** *********************** HASTITE 1, t-markasite CoSe(2) Orthorhombic P nnm Z = 2 Pnnm 9 .2 .1995 Ref.Str.: Wyckoff R.W.G. (1964) * Crystal Structures, 1, 355-356 Ref.Composition & Lattice: Povarennyh A.S. (1966) * Kristallohim. klassif. miner. vidov (in russian), 205 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.84 alpha = 90.0 b = 5.72 beta = 90.0 c = 3.6 gamma = 90.0 Unit cell volume (cub. angs.) = 99.67 Molar volume ( cub.cm/mol.) = 30.02 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 Co = 1.00 2 0.21 0.37 0.0 0.0 Se = 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 0.21 0.37 0.0 3 2 0.79 0.63 0.0 4 1 0.5 0.5 0.5 5 2 0.29 0.87 0.5 6 2 0.71 0.13 0.5 X-ray density (g/cm cub.) = 7.22 MU (1/cm) = 856.426 Mass attenuation coefficient (cm**2/g) = 118.558 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co 3.252 6 2.3478 2 2.3478 2 2.4006 2 2.4006 2 2.4006 2 2.4006 2 2 Se 4.632 14 3.6 2 3.6 2 3.1768 2 4.3936 2 2.5187 2 4.3936 2 3.4014 2 3.4014 2 3.4014 2 3.4014 2 3.3138 2 3.3138 2 3.3138 2 3.3138 2 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 14.01 28.019 0.135 31.29 4 26.5 887.7 2 0 1 1 17.072 34.144 0.164 20.45 4 33.4 916.7 3 1 0 1 18.038 36.077 0.173 18.13 4 72.1 3791.7 4 0 2 0 18.225 36.45 0.175 17.73 2 36.9 486.6 5 1 1 1 20.298 40.596 0.194 13.97 8 76.8 6642.6 6 1 2 0 21.301 42.602 0.203 12.54 4 103.7 5431.8 7 2 0 0 21.692 43.383 0.207 12.04 2 51.8 650.1 8 2 1 0 23.661 47.323 0.224 9.89 4 36.5 530.0 9 1 2 1 26.111 52.222 0.246 7.91 8 37.4 892.9 10 2 1 1 28.165 56.33 0.264 6.66 8 96.6 5004.5 11 2 2 0 28.958 57.917 0.271 6.25 4 42.7 459.0 12 0 0 2 29.797 59.593 0.278 5.86 2 133.0 2088.1 13 1 3 0 30.279 60.558 0.282 5.66 4 54.9 687.2 14 0 3 1 32.063 64.127 0.297 4.98 4 107.8 2331.5 15 2 2 1 32.97 65.94 0.304 4.69 8 44.5 750.2 16 1 1 2 33.556 67.112 0.309 4.52 8 19.2 134.0 17 1 3 1 34.201 68.403 0.314 4.35 8 56.4 1114.1 18 3 1 0 35.173 70.346 0.322 4.1 4 76.4 964.4 19 0 2 2 35.955 71.91 0.328 3.93 4 28.0 124.1 20 2 3 0 36.672 73.344 0.334 3.78 4 27.3 113.7 21 3 0 1 37.412 74.824 0.34 3.64 4 27.5 111.0 22 1 2 2 37.992 75.983 0.344 3.55 8 84.8 2054.0 23 2 0 2 38.266 76.531 0.346 3.5 4 44.2 274.8 24 0 4 0 38.719 77.437 0.35 3.43 2 54.1 202.1 25 3 1 1 38.855 77.709 0.351 3.41 8 46.2 586.5 26 3 2 0 39.535 79.069 0.356 3.32 4 62.8 526.8 27 2 1 2 39.698 79.397 0.357 3.29 8 30.3 243.1 28 2 3 1 40.305 80.61 0.362 3.22 8 26.3 178.7 29 1 4 0 40.71 81.419 0.365 3.17 4 10.4 13.7 30 3 2 1 43.103 86.207 0.382 2.95 8 34.0 273.9 31 2 2 2 43.932 87.863 0.388 2.89 8 34.6 278.6 32 1 4 1 44.263 88.525 0.39 2.87 8 9.6 21.3 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 14.01 28.019 3.69479 887.7 13.4 13.5 5.6 2 0 1 1 17.072 34.144 3.04679 916.7 13.8 13.9 5.7 3 1 0 1 18.038 36.077 2.88857 3791.7 57.1 57.3 5.7 4 0 2 0 18.225 36.45 2.86 486.6 7.3 7.4 5.7 5 1 1 1 20.298 40.596 2.57844 6642.6 100.0 100.0 5.7 6 1 2 0 21.301 42.602 2.46225 5431.8 81.8 81.6 5.7 7 2 0 0 21.692 43.383 2.42 650.1 9.8 9.8 5.7 8 2 1 0 23.661 47.323 2.22874 530.0 8.0 7.9 5.7 9 1 2 1 26.111 52.222 2.03235 892.9 13.4 13.3 5.8 10 2 1 1 28.165 56.33 1.89498 5004.5 75.3 74.0 5.8 11 2 2 0 28.958 57.917 1.84739 459.0 6.9 6.8 5.8 12 0 0 2 29.797 59.593 1.8 2088.1 31.4 30.7 5.8 13 1 3 0 30.279 60.558 1.77398 687.2 10.3 10.1 5.8 14 0 3 1 32.063 64.127 1.68494 2331.5 35.1 34.1 5.9 15 2 2 1 32.97 65.94 1.64361 750.2 11.3 10.9 5.9 16 1 1 2 33.556 67.112 1.61819 134.0 2.0 1.9 5.9 17 1 3 1 34.201 68.403 1.59127 1114.1 16.8 16.2 5.9 18 3 1 0 35.173 70.346 1.55275 964.4 14.5 13.9 5.9 19 0 2 2 35.955 71.91 1.5234 124.1 1.9 1.8 5.9 20 2 3 0 36.672 73.344 1.49767 113.7 1.7 1.6 6.0 21 3 0 1 37.412 74.824 1.47225 111.0 1.7 1.6 6.0 22 1 2 2 37.992 75.983 1.45312 2054.0 30.9 29.4 6.0 23 2 0 2 38.266 76.531 1.44429 274.8 4.1 3.9 6.0 24 0 4 0 38.719 77.437 1.43 202.1 3.0 2.9 6.0 25 3 1 1 38.855 77.709 1.42578 586.5 8.8 8.4 6.0 26 3 2 0 39.535 79.069 1.40518 526.8 7.9 7.5 6.0 27 2 1 2 39.698 79.397 1.40034 243.1 3.7 3.4 6.0 28 2 3 1 40.305 80.61 1.38278 178.7 2.7 2.5 6.1 29 3 2 1 43.103 86.207 1.309 273.9 4.1 3.8 6.1 30 2 2 2 43.932 87.863 1.28922 278.6 4.2 3.9 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) |