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 *** *********************** ANTIMONY 3, at 295’K and 2.22 Gpa, f-arsenic, g-arsenic Sb Hexagonal R 3(-)m Z = 6 R3(-)m 14 .1 .11 Ref.Str.: Akselrud L.G., Hanfland M., Schwarz U. (2003) * Z. Kristallogr., 218, 414 R: ATOMIC. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.2687 alpha = 90.0 b = 4.2687 beta = 90.0 c = 10.9244 gamma = 120.0 Unit cell volume (cub. angs.) = 172.39 Molar volume ( cub.cm/mol.) = 17.31 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.2362 0.0 Sb = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.2362 2 1 0.6667 0.3333 0.5695 3 1 0.3333 0.6667 0.9029 4 1 0.0 0.0 0.7638 5 1 0.3333 0.6667 0.4305 6 1 0.6667 0.3333 0.0971 X-ray density (g/cm cub.) = 7.03 MU (1/cm) = 1899.208 Mass attenuation coefficient (cm**2/g) = 270.0 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Sb 4.992 18 4.2687 1 4.2687 1 4.2687 1 4.2687 1 4.2687 1 4.2687 1 4.397 1 4.397 1 4.397 1 4.3971 1 4.3971 1 4.3971 1 3.2524 1 3.2524 1 3.2524 1 2.8951 1 2.8951 1 2.8951 1 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 0 0 3 12.212 24.424 0.137 41.82 2 68.9 1336.8 2 1 0 1 12.707 25.415 0.143 38.47 6 23.0 411.8 3 1 0 -2 14.572 29.144 0.163 28.77 6 254.1 37497.0 4 1 0 4 20.528 41.055 0.228 13.62 6 220.8 13412.8 5 1 1 0 21.155 42.311 0.234 12.73 6 232.6 13907.9 6 1 0 -5 24.175 48.349 0.266 9.42 6 93.4 1658.3 7 1 1 3 24.729 49.457 0.272 8.95 12 56.7 1162.1 8 2 0 -1 25.002 50.004 0.274 8.73 6 19.0 63.6 9 0 0 6 25.028 50.056 0.275 8.71 2 190.4 2123.9 10 2 0 2 26.1 52.2 0.286 7.91 6 212.7 7231.8 11 2 0 -4 30.212 60.424 0.327 5.68 6 191.5 4207.0 12 1 0 7 32.395 64.789 0.348 4.87 6 112.7 1249.9 13 2 0 5 33.083 66.166 0.354 4.66 6 82.2 636.1 14 2 1 1 33.764 67.528 0.361 4.46 12 16.8 50.9 15 1 1 6 33.785 67.57 0.361 4.46 12 168.2 5090.3 16 2 1 -2 34.683 69.365 0.369 4.22 12 188.7 6067.2 17 1 0 -8 36.965 73.931 0.39 3.73 6 142.9 1536.4 18 2 1 4 38.26 76.521 0.402 3.5 12 171.9 4180.2 19 3 0 0 38.689 77.378 0.406 3.44 6 181.9 2293.8 20 0 0 9 39.39 78.779 0.412 3.33 2 126.9 361.1 21 2 0 -7 40.238 80.476 0.419 3.23 6 101.8 674.5 22 2 1 -5 40.872 81.744 0.425 3.15 12 74.4 704.1 23 3 0 -3 41.293 82.586 0.428 3.11 6 45.3 128.8 24 3 0 3 41.293 82.586 0.428 3.11 6 45.3 128.9 25 2 0 8 44.533 89.066 0.455 2.85 6 130.4 980.0 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 0 0 3 12.212 24.424 3.64147 1336.8 3.6 3.6 5.6 2 1 0 1 12.707 25.415 3.50174 411.8 1.1 1.1 5.6 3 1 0 2 14.572 29.144 3.06154 37497.0 100.0 100.0 5.6 4 1 0 4 20.528 41.055 2.19666 13412.8 35.8 35.4 5.7 5 1 1 0 21.155 42.311 2.13435 13907.9 37.1 36.6 5.7 6 1 0 5 24.175 48.349 1.88093 1658.3 4.4 4.3 5.7 7 1 1 3 24.729 49.457 1.84137 1162.1 3.1 3.0 5.7 8 0 0 6 25.028 50.056 1.82073 2187.5 5.8 5.7 5.7 9 2 0 2 26.1 52.2 1.75087 7231.8 19.3 18.8 5.8 10 2 0 4 30.212 60.424 1.53077 4207.0 11.2 10.8 5.8 11 1 0 7 32.395 64.789 1.43776 1249.9 3.3 3.2 5.9 12 2 0 5 33.083 66.166 1.41115 636.1 1.7 1.6 5.9 13 1 1 6 33.785 67.57 1.38519 5141.3 13.7 13.1 5.9 14 2 1 2 34.683 69.365 1.35367 6067.2 16.2 15.4 5.9 15 1 0 8 36.965 73.931 1.28095 1536.4 4.1 3.9 6.0 16 2 1 4 38.26 76.521 1.24392 4180.2 11.1 10.5 6.0 17 3 0 0 38.689 77.378 1.23227 2293.8 6.1 5.7 6.0 18 2 0 7 40.238 80.476 1.19244 674.5 1.8 1.7 6.0 19 2 1 5 40.872 81.744 1.17713 704.1 1.9 1.7 6.1 20 2 0 8 44.533 89.066 1.09833 980.0 2.6 2.4 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) |