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 *** *********************** PYROPHANITE 7, t-ilmenite, syn, s-ilmenite (Mn,Zn)TiO(3) Hexagonal R 3(-) Z = 6 R3(-) 6 .5 .11 Ref.Str.: Mitchell R.H., Liferovich R.P. (2004) * Canad. Mineral., 42, 1871-1880 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.1189 alpha = 90.0 b = 5.1189 beta = 90.0 c = 14.1741 gamma = 120.0 Unit cell volume (cub. angs.) = 321.65 Molar volume ( cub.cm/mol.) = 32.29 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.3607 0.5 Mn = 0.7 , Zn = 0.3 2 0.0 0.0 0.148 0.4 Ti = 1.00 3 0.3206 0.0302 0.2435 0.5 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.3607 2 2 0.0 0.0 0.148 3 3 0.3206 0.0302 0.2435 4 3 0.9698 0.2904 0.2435 5 3 0.7096 0.6794 0.2435 6 1 0.6667 0.3333 0.6941 7 1 0.3333 0.6667 0.0274 8 2 0.6667 0.3333 0.4814 9 2 0.3333 0.6667 0.8147 10 3 0.6365 0.6237 0.5768 11 3 0.0429 0.3461 0.9102 12 3 0.3763 0.0127 0.5768 13 3 0.6539 0.6969 0.9102 14 3 0.9873 0.3635 0.5768 15 3 0.3031 0.957 0.9102 16 1 0.0 0.0 0.6393 17 2 0.0 0.0 0.8519 18 3 0.6794 0.9698 0.7565 19 3 0.0302 0.7096 0.7565 20 3 0.2904 0.3206 0.7565 21 1 0.3333 0.6667 0.3059 22 1 0.6667 0.3333 0.9726 23 2 0.3333 0.6667 0.5186 24 2 0.6667 0.3333 0.1853 25 3 0.3635 0.3763 0.4232 26 3 0.9571 0.6539 0.0898 27 3 0.6237 0.9873 0.4232 28 3 0.3461 0.3031 0.0898 29 3 0.0127 0.6365 0.4232 30 3 0.6969 0.043 0.0898 X-ray density (g/cm cub.) = 4.77 MU (1/cm) = 483.294 Mass attenuation coefficient (cm**2/g) = 101.369 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mn ,Zn 2.724 6 2.2856 3 2.2856 3 2.2856 3 2.091 3 2.0909 3 2.091 3 2 Ti 2.568 6 2.0722 3 2.0721 3 2.0722 3 1.8649 3 1.865 3 1.8649 3 3 O 3.264 10 2.8968 3 2.7185 3 2.8968 3 2.7185 3 3.0467 3 2.8865 3 3.0467 3 2.5555 3 3.1393 3 2.8866 3 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 0 0 3 10.913 21.826 0.106 52.9 2 1.2 0.1 2 1 0 1 12.205 24.41 0.118 41.88 6 12.0 35.0 3 1 0 -2 13.768 27.536 0.133 32.47 6 68.3 878.4 4 1 0 4 18.854 37.707 0.181 16.45 6 191.0 3481.2 5 1 1 0 20.455 40.91 0.195 13.73 6 170.1 2303.6 6 1 0 -5 21.995 43.99 0.209 11.67 6 27.6 51.6 7 0 0 6 22.249 44.498 0.212 11.37 2 38.7 33.0 8 1 1 -3 23.419 46.838 0.222 10.13 6 53.3 166.7 9 1 1 3 23.419 46.838 0.222 10.13 6 96.0 541.4 10 2 0 -1 24.107 48.214 0.228 9.48 6 40.7 91.2 11 2 0 2 25.012 50.025 0.236 8.72 6 26.8 36.4 12 2 0 -4 28.423 56.846 0.266 6.52 6 180.7 1235.2 13 1 0 7 29.054 58.108 0.271 6.2 6 33.2 39.7 14 2 0 5 30.814 61.627 0.286 5.44 6 41.9 55.4 15 1 1 -6 31.015 62.03 0.288 5.36 6 160.3 799.3 16 1 1 6 31.015 62.03 0.288 5.36 6 131.3 535.8 17 1 2 -1 32.517 65.033 0.3 4.84 6 0.3 0.0 18 2 1 1 32.517 65.033 0.3 4.84 6 33.6 31.7 19 1 0 -8 32.934 65.867 0.304 4.7 6 112.9 347.7 20 1 2 2 33.267 66.534 0.307 4.6 6 22.7 13.8 21 2 1 -2 33.267 66.534 0.307 4.6 6 48.3 62.2 22 0 0 9 34.607 69.214 0.317 4.24 2 10.4 0.9 23 1 2 -4 36.192 72.385 0.33 3.88 6 165.5 616.5 24 2 1 4 36.192 72.385 0.33 3.88 6 134.7 407.9 25 2 0 -7 36.749 73.498 0.334 3.77 6 5.5 0.7 26 3 0 0 37.251 74.501 0.338 3.67 6 212.6 963.3 27 1 2 5 38.324 76.647 0.347 3.49 6 6.9 1.0 28 2 1 -5 38.324 76.647 0.347 3.49 6 40.8 33.7 29 3 0 -3 39.362 78.724 0.355 3.34 6 8.2 1.3 30 3 0 3 39.362 78.724 0.355 3.34 6 6.1 0.7 31 2 0 8 40.263 80.527 0.361 3.22 6 77.6 112.6 32 1 0 10 41.493 82.985 0.37 3.09 6 134.4 323.4 33 1 1 -9 41.825 83.649 0.373 3.05 6 2.0 0.1 34 1 1 9 41.825 83.649 0.373 3.05 6 81.1 116.6 35 1 2 -7 43.86 87.719 0.387 2.89 6 28.8 13.9 36 2 1 7 43.86 87.719 0.387 2.89 6 10.3 1.8 37 2 2 0 44.342 88.685 0.391 2.86 6 124.3 256.7 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 1 12.205 24.41 4.231 35.0 1.0 1.0 5.6 2 1 0 2 13.768 27.536 3.75839 878.4 25.2 25.5 5.6 3 1 0 4 18.854 37.707 2.76793 3481.2 100.0 100.0 5.7 4 1 1 0 20.455 40.91 2.55946 2303.6 66.2 66.0 5.7 5 1 0 5 21.995 43.99 2.38827 51.6 1.5 1.5 5.7 6 1 1 3 23.419 46.838 2.25046 708.2 20.3 20.1 5.7 7 2 0 1 24.107 48.214 2.18994 91.2 2.6 2.6 5.7 8 2 0 2 25.012 50.025 2.1155 36.4 1.0 1.0 5.7 9 2 0 4 28.423 56.846 1.87919 1235.2 35.5 34.7 5.8 10 1 0 7 29.054 58.108 1.84184 39.7 1.1 1.1 5.8 11 2 0 5 30.814 61.627 1.74615 55.4 1.6 1.5 5.8 12 1 1 6 31.015 62.03 1.73594 1335.1 38.4 37.2 5.8 13 1 0 8 32.934 65.867 1.64523 347.7 10.0 9.6 5.9 14 2 1 2 33.267 66.534 1.63061 76.0 2.2 2.1 5.9 15 1 2 4 36.192 72.385 1.51475 1024.4 29.4 28.1 5.9 16 3 0 0 37.251 74.501 1.4777 963.3 27.7 26.3 6.0 17 2 0 8 40.263 80.527 1.38397 112.6 3.2 3.0 6.1 18 1 0 10 41.493 82.985 1.35008 323.4 9.3 8.7 6.1 19 1 1 9 41.825 83.649 1.34131 116.6 3.4 3.1 6.1 20 2 2 0 44.342 88.685 1.27973 256.7 7.4 6.8 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) |