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 *** *********************** SPINEL 49, t-spinel, analogue MgGa(2)O(4) Cubic * Fd3m Z = 8 R =0.0596 4 .3 .1902 Ref.Str.: R.L. Millard, R.C. Peterson, I.P. Swainson (2000) * Phys. Chem. Minerals, 27, 179-193 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.2891 alpha = 90.0 b = 8.2891 beta = 90.0 c = 8.2891 gamma = 90.0 Unit cell volume (cub. angs.) = 569.54 Molar volume ( cub.cm/mol.) = 42.88 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.125 0.125 0.41 Mg = 1.00 2 0.5 0.5 0.5 0.27 Ga = 1.00 3 0.2567 0.2567 0.2567 0.5 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.125 0.125 2 2 0.5 0.5 0.5 3 3 0.2567 0.2567 0.2567 4 1 0.875 0.875 0.875 5 3 0.7433 0.7433 0.7433 6 1 0.375 0.875 0.375 7 1 0.625 0.125 0.625 8 1 0.375 0.375 0.875 9 2 0.0 0.25 0.75 10 2 0.25 0.75 0.0 11 2 0.75 0.0 0.25 12 3 0.2433 0.0067 0.5067 13 3 0.4933 0.9933 0.7567 14 3 0.5067 0.2433 0.0067 15 1 0.625 0.625 0.125 16 1 0.875 0.375 0.375 17 1 0.125 0.625 0.625 18 3 0.7567 0.4933 0.9933 19 3 0.0067 0.5067 0.2433 20 3 0.9933 0.7567 0.4933 21 2 0.0 0.75 0.25 22 2 0.75 0.25 0.0 23 2 0.25 0.0 0.75 24 3 0.2433 0.5067 0.0067 25 3 0.9933 0.4933 0.7567 26 3 0.0067 0.2433 0.5067 27 3 0.7567 0.9933 0.4933 28 3 0.5067 0.0067 0.2433 29 3 0.4933 0.7567 0.9933 30 2 0.25 0.25 0.5 31 2 0.25 0.5 0.25 32 2 0.0 0.5 0.0 33 2 0.75 0.5 0.75 34 2 0.0 0.0 0.5 35 2 0.5 0.25 0.25 36 2 0.5 0.0 0.0 37 2 0.5 0.75 0.75 38 2 0.75 0.75 0.5 39 3 0.4933 0.4933 0.2567 40 3 0.0067 0.7433 0.0067 41 3 0.7567 0.2567 0.7567 42 3 0.5067 0.7433 0.5067 43 3 0.7567 0.7567 0.2567 44 3 0.7433 0.0067 0.0067 45 3 0.2567 0.7567 0.7567 46 3 0.7433 0.5067 0.5067 47 3 0.9933 0.9933 0.2567 48 3 0.0067 0.0067 0.7433 49 3 0.4933 0.2567 0.4933 50 3 0.2433 0.7433 0.2433 51 3 0.9933 0.2567 0.9933 52 3 0.2433 0.2433 0.7433 53 3 0.2567 0.4933 0.4933 54 3 0.7433 0.2433 0.2433 55 3 0.2567 0.9933 0.9933 56 3 0.5067 0.5067 0.7433 X-ray density (g/cm cub.) = 5.31 MU (1/cm) = 259.802 Mass attenuation coefficient (cm**2/g) = 48.924 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mg 2.52 4 1.8908 3 1.8908 3 1.8908 3 1.8908 3 2 Ga 2.376 6 2.0183 3 2.0183 3 2.0183 3 2.0183 3 2.0183 3 2.0183 3 3 O 3.264 12 2.9327 3 2.9327 3 2.9327 3 2.9327 3 2.9327 3 2.9327 3 2.7736 3 3.0877 3 2.7736 3 3.0877 3 2.7736 3 3.0877 3 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 1 1 1 9.262 18.525 0.104 74.27 8 171.9 5413.6 2 2 2 0 15.238 30.477 0.171 26.15 12 75.1 545.6 3 3 1 0 17.089 34.178 0.191 20.41 24 0.0 0.0 4 1 1 3 17.951 35.902 0.2 18.33 24 232.4 7321.2 5 2 2 2 18.778 37.557 0.209 16.6 8 196.8 1585.6 6 4 0 0 21.821 43.642 0.241 11.88 6 436.4 4185.2 7 3 3 1 23.895 47.79 0.263 9.68 24 108.6 844.4 8 2 2 4 27.081 54.162 0.296 7.28 24 58.5 184.0 9 1 1 5 28.872 57.745 0.313 6.29 24 211.8 2087.9 10 3 3 3 28.872 57.745 0.313 6.29 8 171.6 456.9 11 4 4 0 31.714 63.427 0.341 5.11 12 452.5 3867.5 12 5 3 0 32.81 65.62 0.352 4.74 24 0.0 0.0 13 5 3 1 33.351 66.701 0.357 4.58 48 110.8 832.0 14 4 4 2 33.887 67.775 0.362 4.43 24 2.9 0.3 15 6 2 0 35.995 71.991 0.381 3.92 24 47.7 66.1 16 3 3 5 37.543 75.087 0.396 3.62 24 163.4 715.6 17 2 2 6 38.054 76.108 0.4 3.54 24 172.7 779.8 18 4 4 4 40.077 80.154 0.418 3.25 8 286.2 655.7 19 7 1 0 41.078 82.157 0.427 3.13 24 0.0 0.0 20 1 1 7 41.577 83.155 0.431 3.08 24 81.8 152.3 21 5 5 1 41.577 83.155 0.431 3.08 24 108.9 270.0 22 6 4 2 44.059 88.118 0.451 2.88 48 43.9 82.3 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 1 1 1 9.262 18.525 4.78571 5413.6 73.9 75.0 5.6 2 2 2 0 15.238 30.477 2.93064 545.6 7.5 7.5 5.6 3 1 1 3 17.951 35.902 2.49926 7321.2 100.0 100.0 5.7 4 2 2 2 18.778 37.557 2.39286 1585.6 21.7 21.6 5.7 5 4 0 0 21.821 43.642 2.07228 4185.2 57.2 56.7 5.7 6 3 3 1 23.895 47.79 1.90165 844.4 11.5 11.4 5.7 7 2 2 4 27.081 54.162 1.69201 184.0 2.5 2.5 5.8 8 1 1 5 28.872 57.745 1.59524 2544.8 34.8 33.9 5.8 9 4 4 0 31.714 63.427 1.46532 3867.5 52.8 51.1 5.9 10 5 3 1 33.351 66.701 1.40111 832.0 11.4 10.9 5.9 11 3 3 5 37.543 75.087 1.26408 715.6 9.8 9.3 6.0 12 2 2 6 38.054 76.108 1.24963 779.8 10.7 10.1 6.0 13 4 4 4 40.077 80.154 1.19643 655.7 9.0 8.4 6.0 14 5 5 1 41.577 83.155 1.16071 422.3 5.8 5.4 6.1 15 6 4 2 44.059 88.118 1.10768 82.3 1.1 1.0 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) |