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 *** *********************** KALSILITE 4, f-feldspathoid, sf-nepheline KAlSiO(4) Hexagonal P 31c Z = 2 R =0.0198 NR =265 10 .7 .1998 Ref.Str.: Cellai D., Bonazzi P., Carpenter M.A. (1997) * Amer. Mineral., 82, 276-279 Reserv: See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.157 alpha = 90.0 b = 5.157 beta = 90.0 c = 8.706 gamma = 120.0 Unit cell volume (cub. angs.) = 200.51 Molar volume ( cub.cm/mol.) = 60.39 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.25 0.0 K = 1.00 2 0.3333 0.6667 0.0594 0.0 Al = 1.00 3 0.3333 0.6667 0.4416 0.0 Si = 1.00 4 0.616 0.011 0.0 0.0 O = 1.00 5 0.3333 0.6667 0.26 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.25 2 2 0.3333 0.6667 0.0594 3 3 0.3333 0.6667 0.4416 4 4 0.616 0.011 0.0 5 5 0.3333 0.6667 0.26 6 4 0.989 0.605 0.0 7 4 0.395 0.384 0.0 8 1 0.0 0.0 0.75 9 2 0.6667 0.3333 0.5594 10 3 0.6667 0.3333 0.9416 11 4 0.011 0.616 0.5 12 5 0.6667 0.3333 0.76 13 4 0.605 0.989 0.5 14 4 0.384 0.395 0.5 X-ray density (g/cm cub.) = 2.62 MU (1/cm) = 154.651 Mass attenuation coefficient (cm**2/g) = 59.055 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 K 3.228 9 2.9621 4 2.9788 5 2.9784 5 2.9788 5 2.9622 4 2.9622 4 2.9621 4 2.9622 4 2.9622 4 2 Al 2.316 4 1.7196 4 1.7464 5 1.7194 4 1.7199 4 3 Si 2.1 4 1.581 5 1.6294 4 1.6295 4 1.6298 4 4 O 3.264 6 2.7952 5 2.6816 4 2.8406 4 2.6816 4 2.8406 4 2.6004 5 5 O 3.264 6 2.7952 4 2.7951 4 2.7954 4 2.6004 4 2.6005 4 2.6007 4 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 0 0 9.932 19.863 0.112 64.32 6 4.4 18.8 2 0 0 2 10.192 20.385 0.115 60.96 2 29.2 258.9 3 1 0 1 11.177 22.354 0.126 50.33 12 26.3 1039.9 4 1 0 2 14.306 28.612 0.16 29.93 12 46.6 1939.3 5 1 1 0 17.381 34.763 0.194 19.67 6 68.8 1388.7 6 1 0 3 18.454 36.908 0.205 17.25 12 20.2 209.8 7 2 0 0 20.178 40.357 0.224 14.15 6 17.3 62.9 8 1 1 -2 20.317 40.633 0.225 13.94 6 32.5 219.4 9 1 1 2 20.317 40.633 0.225 13.94 6 35.0 254.8 10 0 0 4 20.727 41.453 0.23 13.33 2 71.0 333.9 11 2 0 1 20.862 41.723 0.231 13.14 12 20.4 163.1 12 2 0 2 22.811 45.621 0.252 10.75 12 20.5 135.3 13 1 0 4 23.185 46.369 0.256 10.36 12 13.7 58.1 14 2 0 3 25.801 51.602 0.283 8.13 12 19.0 87.5 15 2 1 0 27.15 54.3 0.296 7.23 12 10.3 22.8 16 1 1 -4 27.589 55.179 0.301 6.98 6 30.2 94.7 17 1 1 4 27.589 55.179 0.301 6.98 6 28.5 84.7 18 2 1 -1 27.698 55.397 0.302 6.91 12 15.2 47.8 19 2 1 1 27.698 55.397 0.302 6.91 12 19.8 80.5 20 1 0 5 28.347 56.695 0.308 6.56 12 34.1 227.8 21 2 1 -2 29.303 58.606 0.318 6.09 12 32.0 185.7 22 2 1 2 29.303 58.606 0.318 6.09 12 32.4 190.5 23 2 0 4 29.617 59.235 0.321 5.94 12 27.1 130.3 24 3 0 0 31.159 62.319 0.336 5.31 6 74.6 441.1 25 3 0 1 31.663 63.327 0.341 5.12 12 0.8 0.1 26 2 1 -3 31.864 63.728 0.343 5.05 12 16.2 39.7 27 2 1 3 31.864 63.728 0.343 5.05 12 20.2 61.5 28 0 0 6 32.064 64.127 0.345 4.98 2 25.1 15.6 29 3 0 2 33.151 66.301 0.355 4.64 12 9.1 11.4 30 1 0 6 33.93 67.86 0.362 4.42 12 11.6 17.8 31 2 0 5 34.123 68.246 0.364 4.37 12 30.9 124.4 32 2 1 -4 35.273 70.546 0.375 4.08 12 16.9 34.6 33 2 1 4 35.273 70.546 0.375 4.08 12 16.5 33.1 34 3 0 3 35.558 71.116 0.377 4.02 12 0.7 0.1 35 2 2 0 36.688 73.377 0.388 3.78 6 52.3 154.5 36 1 1 -6 37.528 75.055 0.395 3.62 6 51.9 145.6 37 1 1 6 37.528 75.055 0.395 3.62 6 53.7 155.8 38 3 1 0 38.452 76.904 0.404 3.47 12 12.5 16.3 39 2 2 -2 38.544 77.088 0.404 3.46 6 12.9 8.6 40 2 2 2 38.544 77.088 0.404 3.46 6 10.8 6.1 41 3 0 4 38.82 77.64 0.407 3.42 12 38.9 154.2 42 3 1 -1 38.912 77.823 0.408 3.4 12 14.2 20.5 43 3 1 1 38.912 77.823 0.408 3.4 12 14.4 21.2 44 2 0 6 39.278 78.557 0.411 3.35 12 1.8 0.3 45 2 1 -5 39.461 78.923 0.413 3.32 12 26.9 71.7 46 2 1 5 39.461 78.923 0.413 3.32 12 30.1 90.1 47 1 0 7 40.009 80.018 0.417 3.25 12 8.4 6.9 48 3 1 -2 40.282 80.563 0.42 3.22 12 34.7 115.8 49 3 1 2 40.282 80.563 0.42 3.22 12 34.3 113.2 50 3 1 -3 42.543 85.085 0.439 2.99 12 16.4 24.0 51 3 1 3 42.543 85.085 0.439 2.99 12 16.6 24.7 52 3 0 5 42.903 85.805 0.442 2.96 12 0.6 0.0 53 4 0 0 43.622 87.243 0.448 2.91 6 3.2 0.5 54 2 2 -4 43.981 87.961 0.451 2.89 6 23.6 24.0 55 2 2 4 43.981 87.961 0.451 2.89 6 23.8 24.4 56 4 0 1 44.07 88.141 0.451 2.88 12 13.6 16.0 57 2 1 -6 44.429 88.859 0.454 2.86 12 8.9 6.8 58 2 1 6 44.429 88.859 0.454 2.86 12 11.0 10.3 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 0 0 2 10.192 20.385 4.353 258.9 13.3 13.4 5.6 2 1 0 1 11.177 22.354 3.97373 1039.9 53.6 53.9 5.6 3 1 0 2 14.306 28.612 3.11725 1939.3 100.0 100.0 5.6 4 1 1 0 17.381 34.763 2.5785 1388.7 71.6 71.2 5.7 5 1 0 3 18.454 36.908 2.4334 209.8 10.8 10.7 5.7 6 2 0 0 20.178 40.357 2.23305 62.9 3.2 3.2 5.7 7 1 1 2 20.317 40.633 2.2185 474.2 24.4 24.2 5.7 8 0 0 4 20.727 41.453 2.1765 333.9 17.2 17.0 5.7 9 2 0 1 20.862 41.723 2.16303 163.1 8.4 8.3 5.7 10 2 0 2 22.811 45.621 1.98687 135.3 7.0 6.9 5.7 11 1 0 4 23.185 46.369 1.95653 58.1 3.0 2.9 5.7 12 2 0 3 25.801 51.602 1.76975 87.5 4.5 4.4 5.8 13 2 1 0 27.15 54.3 1.68802 22.8 1.2 1.1 5.8 14 1 1 4 27.589 55.179 1.6632 179.3 9.2 9.0 5.8 15 2 1 1 27.698 55.397 1.65716 128.3 6.6 6.4 5.8 16 1 0 5 28.347 56.695 1.62227 227.8 11.7 11.4 5.8 17 2 1 2 29.303 58.606 1.57383 376.2 19.4 18.8 5.8 18 2 0 4 29.617 59.235 1.55863 130.3 6.7 6.5 5.8 19 3 0 0 31.159 62.319 1.4887 441.1 22.7 21.9 5.8 20 2 1 3 31.864 63.728 1.45913 101.2 5.2 5.0 5.9 21 2 0 5 34.123 68.246 1.37311 124.4 6.4 6.1 5.9 22 2 1 4 35.273 70.546 1.33387 67.8 3.5 3.3 5.9 23 2 2 0 36.688 73.377 1.28925 154.5 8.0 7.5 6.0 24 1 1 6 37.528 75.055 1.26453 301.4 15.5 14.6 6.0 25 3 0 4 38.82 77.64 1.22876 154.2 8.0 7.4 6.0 26 3 1 1 38.912 77.823 1.22632 41.7 2.1 2.0 6.0 27 2 1 5 39.461 78.923 1.21198 161.8 8.3 7.8 6.0 28 3 1 2 40.282 80.563 1.19138 229.1 11.8 11.0 6.1 29 3 1 3 42.543 85.085 1.13923 48.7 2.5 2.3 6.1 30 2 2 4 43.981 87.961 1.10925 48.3 2.5 2.3 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) |