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 *** *********************** HAUYNE 3, at 153'K, f-feldspathoid, sf-leucite, s-sodalite, DF Na(4.5)KCa(2)]Al(6)Si(6)O(24)[SO(4)](1.5) Cubic P 4(-)3n Z = 1 R =0.039 NR =219 3 .4 .1992 Ref.Str.: Hassan I., Grundy D. (1991) * Canad. Mineral., 29, 123-130 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.1097 alpha = 90.0 b = 9.1097 beta = 90.0 c = 9.1097 gamma = 90.0 Unit cell volume (cub. angs.) = 755.98 Molar volume ( cub.cm/mol.) = 455.36 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1443 0.1558 0.4669 2.0 O = 1.00 2 0.664 0.664 0.664 1.3 K = 0.2 , K = 0.0 3 0.7009 0.7009 0.7009 2.5 Ca = 0.3 , Ca = 0.0 4 0.7392 0.7392 0.7392 1.8 Na = 0.54, Na = 0.0 5 0.5996 0.5996 0.5996 14.5 O = 0.75, O = 0.0 6 0.25 0.5 0.0 0.6 Si = 1.00 7 0.25 0.0 0.5 0.7 Al = 1.00 8 0.4669 0.4669 0.4669 4.5 S = 0.19, S = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1443 0.1558 0.4669 2 2 0.664 0.664 0.664 3 3 0.7009 0.7009 0.7009 4 4 0.7392 0.7392 0.7392 5 5 0.5996 0.5996 0.5996 6 6 0.25 0.5 0.0 7 7 0.25 0.0 0.5 8 8 0.4669 0.4669 0.4669 9 1 0.8557 0.8442 0.4669 10 2 0.336 0.336 0.664 11 3 0.2991 0.2991 0.7009 12 4 0.2608 0.2608 0.7392 13 5 0.4004 0.4004 0.5996 14 6 0.75 0.5 0.0 15 7 0.75 0.0 0.5 16 8 0.5331 0.5331 0.4669 17 1 0.8557 0.1558 0.5331 18 2 0.336 0.664 0.336 19 3 0.2991 0.7009 0.2991 20 4 0.2608 0.7392 0.2608 21 5 0.4004 0.5996 0.4004 22 8 0.5331 0.4669 0.5331 23 1 0.1443 0.8442 0.5331 24 2 0.664 0.336 0.336 25 3 0.7009 0.2991 0.2991 26 4 0.7392 0.2608 0.2608 27 5 0.5996 0.4004 0.4004 28 8 0.4669 0.5331 0.5331 29 1 0.6558 0.6443 0.9669 30 2 0.164 0.164 0.164 31 3 0.2009 0.2009 0.2009 32 4 0.2392 0.2392 0.2392 33 5 0.0996 0.0996 0.0996 34 6 0.0 0.75 0.5 35 7 0.5 0.75 0.0 36 8 0.9669 0.9669 0.9669 37 1 0.3442 0.3557 0.9669 38 2 0.836 0.836 0.164 39 3 0.7991 0.7991 0.2009 40 4 0.7608 0.7608 0.2392 41 5 0.9004 0.9004 0.0996 42 6 0.0 0.25 0.5 43 7 0.5 0.25 0.0 44 8 0.0331 0.0331 0.9669 45 1 0.6558 0.3557 0.0331 46 2 0.164 0.836 0.836 47 3 0.2009 0.7991 0.7991 48 4 0.2392 0.7608 0.7608 49 5 0.0996 0.9004 0.9004 50 8 0.9669 0.0331 0.0331 51 1 0.3442 0.6443 0.0331 52 2 0.836 0.164 0.836 53 3 0.7991 0.2009 0.7991 54 4 0.7608 0.2392 0.7608 55 5 0.9004 0.0996 0.9004 56 8 0.0331 0.9669 0.0331 57 1 0.1558 0.4669 0.1443 58 1 0.4669 0.1443 0.1558 59 6 0.5 0.0 0.25 60 7 0.0 0.5 0.25 61 1 0.8442 0.4669 0.8557 62 1 0.4669 0.8557 0.8442 63 6 0.5 0.0 0.75 64 7 0.0 0.5 0.75 65 1 0.1558 0.5331 0.8557 66 1 0.5331 0.8557 0.1558 67 1 0.8442 0.5331 0.1443 68 1 0.5331 0.1443 0.8442 69 1 0.6443 0.9669 0.6558 70 1 0.9669 0.6558 0.6443 71 1 0.3557 0.9669 0.3442 72 1 0.9669 0.3442 0.3557 73 1 0.3557 0.0331 0.6558 74 1 0.0331 0.6558 0.3557 75 1 0.6443 0.0331 0.3442 76 1 0.0331 0.3442 0.6443 X-ray density (g/cm cub.) = 2.45 MU (1/cm) = 121.779 Mass attenuation coefficient (cm**2/g) = 49.643 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 O 3.264 6 2.6973 1 2.9019 1 2.8141 1 2.5658 1 2.8141 1 2.5658 1 2 K ,K 3.228 7 1.0161 5 2.9947 1 2.7662 1 2.9947 1 2.9947 1 2.7662 1 2.7662 1 3 Ca ,Ca 2.88 7 1.5984 5 2.87 1 2.5113 1 2.87 1 2.87 1 2.5113 1 2.5113 1 4 Na ,Na 2.808 4 2.2027 5 2.3722 1 2.3722 1 2.3722 1 5 O ,O 3.264 3 2.5663 5 2.5663 5 2.5663 5 6 Si 2.1 4 1.5985 1 1.5985 1 1.5985 1 1.5985 1 7 Al 2.316 4 1.7414 1 1.7414 1 1.7414 1 1.7414 1 8 S ,S 1.98 3 1.4817 5 1.4817 5 1.4817 5 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 4.85 9.701 0.055 276.75 6 0.0 0.0 2 1 1 0 6.868 13.736 0.078 136.91 12 37.5 405.1 3 2 0 0 9.736 19.472 0.11 67.01 6 6.6 3.1 4 2 1 0 10.899 21.797 0.123 53.05 24 11.2 28.2 5 1 1 2 11.954 23.907 0.134 43.74 24 109.8 2215.4 6 2 2 0 13.837 27.674 0.155 32.13 12 18.7 23.6 7 3 0 0 14.695 29.389 0.165 28.26 6 0.0 0.0 8 3 1 0 15.509 31.018 0.174 25.18 24 58.3 359.6 9 2 2 2 17.032 34.065 0.19 20.56 8 146.5 617.2 10 3 2 0 17.75 35.501 0.198 18.78 24 3.7 1.1 11 3 2 1 18.444 36.888 0.205 17.27 48 33.6 163.8 12 4 0 0 19.769 39.537 0.22 14.81 6 98.8 151.8 13 4 1 0 20.404 40.808 0.226 13.81 24 3.4 0.7 14 1 1 4 21.023 42.046 0.233 12.92 24 67.8 249.6 15 3 3 0 21.023 42.046 0.233 12.92 12 103.0 287.9 16 4 2 0 22.219 44.438 0.245 11.41 24 16.7 13.4 17 4 2 1 22.798 45.596 0.252 10.76 48 1.5 0.2 18 3 3 2 23.366 46.732 0.257 10.18 24 39.7 67.3 19 2 2 4 24.471 48.943 0.269 9.17 24 29.8 34.1 20 4 3 0 25.01 50.02 0.274 8.72 24 1.9 0.1 21 5 0 0 25.01 50.02 0.274 8.72 6 0.0 0.0 22 4 3 1 25.541 51.081 0.28 8.32 48 45.5 144.4 23 5 1 0 25.541 51.081 0.28 8.32 24 31.1 33.8 24 4 3 2 27.087 54.175 0.296 7.27 48 6.3 2.4 25 5 2 0 27.087 54.175 0.296 7.27 24 3.4 0.4 26 5 2 1 27.589 55.179 0.301 6.98 48 31.4 57.9 27 4 4 0 28.576 57.152 0.31 6.44 12 118.8 190.9 28 3 3 4 29.541 59.081 0.32 5.98 24 49.9 62.6 29 5 3 0 29.541 59.081 0.32 5.98 24 38.2 36.6 30 5 3 1 30.016 60.032 0.325 5.77 48 7.4 2.6 31 4 4 2 30.487 60.973 0.329 5.57 24 47.9 53.6 32 6 0 0 30.487 60.973 0.329 5.57 6 73.8 31.9 33 6 1 0 30.953 61.906 0.334 5.39 24 3.1 0.2 34 1 1 6 31.415 62.831 0.338 5.21 24 15.8 5.5 35 5 3 2 31.415 62.831 0.338 5.21 48 47.6 99.3 36 6 2 0 32.329 64.658 0.347 4.9 24 9.7 2.0 37 5 4 0 32.781 65.561 0.351 4.75 24 6.8 0.9 38 6 2 1 32.781 65.561 0.351 4.75 48 3.9 0.6 39 5 4 1 33.229 66.458 0.356 4.62 48 19.4 14.7 40 2 2 6 34.117 68.234 0.364 4.37 24 102.9 194.1 41 5 4 2 34.557 69.113 0.368 4.25 48 3.5 0.4 42 6 3 0 34.557 69.113 0.368 4.25 24 2.0 0.1 43 6 3 1 34.994 69.987 0.372 4.15 48 39.5 54.4 44 4 4 4 35.861 71.722 0.38 3.95 8 128.5 91.3 45 6 3 2 36.291 72.583 0.384 3.86 48 1.7 0.1 46 7 0 0 36.291 72.583 0.384 3.86 6 0.0 0.0 47 5 4 3 36.72 73.439 0.388 3.77 48 36.5 42.2 48 5 5 0 36.72 73.439 0.388 3.77 12 2.2 0.0 49 7 1 0 36.72 73.439 0.388 3.77 24 35.5 20.0 50 6 4 0 37.571 75.142 0.396 3.62 24 0.5 0.0 51 6 4 1 37.994 75.988 0.4 3.54 48 4.9 0.7 52 7 2 0 37.994 75.988 0.4 3.54 24 5.1 0.4 53 3 3 6 38.415 76.831 0.403 3.48 24 67.6 66.7 54 5 5 2 38.415 76.831 0.403 3.48 24 28.1 11.5 55 7 2 1 38.415 76.831 0.403 3.48 48 47.5 65.9 56 6 4 2 39.254 78.508 0.411 3.35 48 18.5 9.6 57 7 3 0 40.088 80.175 0.418 3.24 24 44.7 27.2 58 7 3 1 40.503 81.006 0.422 3.19 48 3.4 0.3 59 6 4 3 41.331 82.661 0.429 3.1 48 4.9 0.6 60 6 5 0 41.331 82.661 0.429 3.1 24 2.6 0.1 61 6 5 1 41.743 83.487 0.432 3.06 48 29.4 22.2 62 7 3 2 41.743 83.487 0.432 3.06 48 10.3 2.7 63 8 0 0 42.567 85.133 0.439 2.99 6 77.7 19.0 64 6 5 2 42.978 85.955 0.443 2.96 48 2.2 0.1 65 7 4 0 42.978 85.955 0.443 2.96 24 0.4 0.0 66 8 1 0 42.978 85.955 0.443 2.96 24 6.1 0.5 67 1 1 8 43.388 86.776 0.446 2.93 24 34.1 14.2 68 5 5 4 43.388 86.776 0.446 2.93 24 21.1 5.5 69 7 4 1 43.388 86.776 0.446 2.93 48 22.7 12.7 70 4 4 6 44.208 88.416 0.453 2.87 24 6.3 0.5 71 8 2 0 44.208 88.416 0.453 2.87 24 23.6 6.7 72 7 4 2 44.618 89.236 0.456 2.85 48 3.5 0.3 73 8 2 1 44.618 89.236 0.456 2.85 48 2.1 0.1 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 0 6.868 13.736 6.44153 405.1 18.3 18.4 5.6 2 2 1 0 10.899 21.797 4.07398 28.2 1.3 1.3 5.6 3 1 1 2 11.954 23.907 3.71902 2215.4 100.0 100.0 5.6 4 2 2 0 13.837 27.674 3.22077 23.6 1.1 1.1 5.6 5 3 1 0 15.509 31.018 2.88074 359.6 16.2 16.1 5.6 6 2 2 2 17.032 34.065 2.62974 617.2 27.9 27.6 5.7 7 3 2 1 18.444 36.888 2.43467 163.8 7.4 7.3 5.7 8 4 0 0 19.769 39.537 2.27743 151.8 6.9 6.8 5.7 9 3 3 0 21.023 42.046 2.14718 537.4 24.3 23.9 5.7 10 3 3 2 23.366 46.732 1.94219 67.3 3.0 3.0 5.7 11 2 2 4 24.471 48.943 1.85951 34.1 1.5 1.5 5.7 12 4 3 1 25.541 51.081 1.78656 178.1 8.0 7.8 5.8 13 5 2 1 27.589 55.179 1.6632 57.9 2.6 2.5 5.8 14 4 4 0 28.576 57.152 1.61038 190.9 8.6 8.3 5.8 15 3 3 4 29.541 59.081 1.5623 99.2 4.5 4.3 5.8 16 4 4 2 30.487 60.973 1.51828 85.5 3.9 3.7 5.8 17 5 3 2 31.415 62.831 1.47779 104.7 4.7 4.5 5.9 18 2 2 6 34.117 68.234 1.37334 194.1 8.8 8.3 5.9 19 6 3 1 34.994 69.987 1.34315 54.4 2.5 2.3 5.9 20 4 4 4 35.861 71.722 1.31487 91.3 4.1 3.9 5.9 21 5 4 3 36.72 73.439 1.28831 62.2 2.8 2.6 6.0 22 3 3 6 38.415 76.831 1.23967 144.1 6.5 6.1 6.0 23 7 3 0 40.088 80.175 1.19616 27.2 1.2 1.1 6.0 24 6 5 1 41.743 83.487 1.15693 24.9 1.1 1.0 6.1 25 1 1 8 43.388 86.776 1.12133 32.4 1.5 1.3 6.1 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) |