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 *** *********************** WESTERVELDITE 2, syn, at 0.0001 GPa, f-nickeline, g-modderite FeAs Orthorhombic P nam Z = 4 Pnam 6 .8 .1907 Ref.Str.: Lyman P.S., Prewitt C.T. (1984) * Acta Cryst., B40, 14-20 Reserv: All structure data for this sample at pressures from 0.0001 GPa upto 8.3 GPa see in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.4401 alpha = 90.0 b = 6.0259 beta = 90.0 c = 3.3712 gamma = 90.0 Unit cell volume (cub. angs.) = 110.51 Molar volume ( cub.cm/mol.) = 16.64 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0033 0.1993 0.25 0.0 Fe = 1.00 2 0.1992 0.5773 0.25 0.0 As = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0033 0.1993 0.25 2 2 0.1992 0.5773 0.25 3 1 0.9967 0.8007 0.75 4 2 0.8008 0.4227 0.75 5 1 0.5033 0.3007 0.25 6 2 0.6992 0.9227 0.25 7 1 0.4967 0.6993 0.75 8 2 0.3008 0.0773 0.75 X-ray density (g/cm cub.) = 7.86 MU (1/cm) = 753.37 Mass attenuation coefficient (cm**2/g) = 95.885 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 3.252 6 2.5148 2 2.4222 2 2.4222 2 2.3484 2 2.4497 2 2.4497 2 2 As 4.584 12 3.3712 2 3.3712 2 3.7974 2 3.7974 2 2.8994 2 2.8994 2 3.425 2 3.425 2 3.4964 2 3.4964 2 3.4964 2 3.4964 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 12.798 25.596 0.124 37.9 4 4.2 21.4 2 0 2 0 17.27 34.54 0.166 19.94 2 6.0 11.7 3 0 1 1 17.699 35.399 0.17 18.9 4 28.9 517.1 4 2 0 0 19.198 38.397 0.184 15.81 2 3.9 4.0 5 1 2 0 19.838 39.676 0.19 14.7 4 84.5 3437.9 6 1 1 1 20.221 40.441 0.193 14.09 8 88.4 7216.8 7 2 1 0 21.149 42.297 0.202 12.74 4 26.0 281.1 8 2 0 1 24.994 49.989 0.236 8.73 4 62.4 1113.8 9 1 2 1 25.516 51.033 0.241 8.33 8 70.0 2675.7 10 2 2 0 26.297 52.594 0.248 7.78 4 103.6 2733.9 11 2 1 1 26.606 53.211 0.25 7.58 8 106.2 5597.4 12 1 3 0 28.339 56.679 0.265 6.56 4 61.7 819.1 13 3 1 0 31.005 62.01 0.288 5.37 4 88.3 1370.6 14 2 2 1 31.091 62.182 0.289 5.33 8 28.8 289.4 15 0 3 1 31.222 62.444 0.29 5.28 4 131.1 2972.9 16 0 0 2 32.049 64.098 0.297 4.99 2 158.8 2060.4 17 1 3 1 32.943 65.887 0.304 4.7 8 10.9 36.4 18 2 3 0 33.612 67.224 0.309 4.51 4 54.7 441.9 19 1 1 2 35.101 70.203 0.321 4.12 8 4.4 5.1 20 3 2 0 35.149 70.298 0.322 4.11 4 39.5 210.5 21 3 1 1 35.41 70.82 0.324 4.05 8 46.0 561.7 22 0 4 0 36.423 72.846 0.332 3.83 2 13.2 10.9 23 0 2 2 37.448 74.897 0.34 3.64 4 1.4 0.2 24 2 3 1 37.87 75.739 0.343 3.57 8 32.7 250.1 25 1 4 0 38.031 76.062 0.344 3.54 4 74.4 641.1 26 2 0 2 38.629 77.258 0.349 3.44 4 7.2 5.9 27 1 2 2 39.042 78.083 0.352 3.38 8 67.0 995.4 28 3 2 1 39.339 78.678 0.354 3.34 8 21.0 96.8 29 2 1 2 39.917 79.835 0.359 3.27 8 20.9 93.7 30 4 0 0 41.123 82.246 0.368 3.12 2 82.6 349.5 31 3 3 0 41.646 83.293 0.371 3.07 4 40.0 161.1 32 1 4 1 42.128 84.256 0.375 3.03 8 31.6 198.0 33 4 1 0 42.394 84.787 0.377 3.0 4 41.0 165.3 34 2 4 0 42.744 85.488 0.379 2.97 4 40.5 160.1 35 2 2 2 43.731 87.462 0.386 2.9 8 82.1 1280.4 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 0 1 1 17.699 35.399 2.94208 517.1 7.2 7.2 5.7 2 1 2 0 19.838 39.676 2.63571 3437.9 47.6 47.7 5.7 3 1 1 1 20.221 40.441 2.58787 7216.8 100.0 100.0 5.7 4 2 1 0 21.149 42.297 2.47918 281.1 3.9 3.9 5.7 5 2 0 1 24.994 49.989 2.11691 1113.8 15.4 15.3 5.7 6 1 2 1 25.516 51.033 2.07642 2675.7 37.1 36.6 5.8 7 2 2 0 26.297 52.594 2.019 2733.9 37.9 37.4 5.8 8 2 1 1 26.606 53.211 1.99725 5597.4 77.6 76.4 5.8 9 1 3 0 28.339 56.679 1.88429 819.1 11.4 11.1 5.8 10 3 1 0 31.005 62.01 1.73645 1370.6 19.0 18.5 5.8 11 2 2 1 31.091 62.182 1.73212 289.4 4.0 3.9 5.8 12 0 3 1 31.222 62.444 1.72556 2972.9 41.2 40.1 5.8 13 0 0 2 32.049 64.098 1.6856 2060.4 28.6 27.7 5.9 14 2 3 0 33.612 67.224 1.61582 441.9 6.1 5.9 5.9 15 3 2 0 35.149 70.298 1.55367 210.5 2.9 2.8 5.9 16 3 1 1 35.41 70.82 1.5437 561.7 7.8 7.5 5.9 17 2 3 1 37.87 75.739 1.45709 250.1 3.5 3.3 6.0 18 1 4 0 38.031 76.062 1.45184 641.1 8.9 8.4 6.0 19 1 2 2 39.042 78.083 1.42004 995.4 13.8 13.0 6.0 20 3 2 1 39.339 78.678 1.41103 96.8 1.3 1.3 6.0 21 2 1 2 39.917 79.835 1.39393 93.7 1.3 1.2 6.0 22 4 0 0 41.123 82.246 1.36003 349.5 4.8 4.5 6.1 23 3 3 0 41.646 83.293 1.346 161.1 2.2 2.1 6.1 24 1 4 1 42.128 84.256 1.33344 198.0 2.7 2.6 6.1 25 4 1 0 42.394 84.787 1.32666 165.3 2.3 2.1 6.1 26 2 4 0 42.744 85.488 1.31785 160.1 2.2 2.1 6.1 27 2 2 2 43.731 87.462 1.29394 1280.4 17.7 16.4 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) |