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 *** *********************** PALMIERITE 2, syn, t-palmierite PbK(2)[SO(4)](2) Hexagonal R 3(-)m Z = 3 R3(-)m 26 .11 .15 Ref.Str.: Tissot R.G., Rodriguez M.A., Sipola D.L., Voigt J.A. (2001) * Powder Diffraction, 16, 92-97 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.497 alpha = 90.0 b = 5.497 beta = 90.0 c = 20.864 gamma = 120.0 Unit cell volume (cub. angs.) = 545.98 Molar volume ( cub.cm/mol.) = 109.62 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Pb = 1.00 2 0.3333 0.6667 0.465 0.0 K = 1.00 3 0.0 0.0 0.4033 0.0 S = 1.00 4 0.0 0.0 0.333 0.0 O = 1.00 5 0.296 0.148 0.427 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 0.0 2 2 0.3333 0.6667 0.465 3 3 0.0 0.0 0.4033 4 4 0.0 0.0 0.333 5 5 0.296 0.148 0.427 6 5 0.852 0.148 0.427 7 5 0.852 0.704 0.427 8 1 0.6667 0.3333 0.3333 9 1 0.3333 0.6667 0.6667 10 2 0.0 0.0 0.7983 11 2 0.6667 0.3334 0.1317 12 3 0.6667 0.3333 0.7366 13 3 0.3333 0.6667 0.07 14 4 0.6667 0.3333 0.6663 15 4 0.3333 0.6667 0.9997 16 5 0.5187 0.4813 0.7603 17 5 0.1853 0.3707 0.0937 18 5 0.5187 0.0373 0.7603 19 5 0.6293 0.8147 0.0937 20 5 0.9627 0.4813 0.7603 21 5 0.1853 0.8147 0.0937 22 2 0.6667 0.3333 0.535 23 3 0.0 0.0 0.5967 24 4 0.0 0.0 0.667 25 5 0.704 0.852 0.573 26 5 0.148 0.852 0.573 27 5 0.148 0.296 0.573 28 2 0.0 0.0 0.2017 29 2 0.3333 0.6666 0.8683 30 3 0.3333 0.6667 0.2634 31 3 0.6667 0.3333 0.93 32 4 0.3333 0.6667 0.3337 33 4 0.6667 0.3333 0.0003 34 5 0.4813 0.5187 0.2397 35 5 0.8147 0.6293 0.9063 36 5 0.4813 0.9627 0.2397 37 5 0.3707 0.1853 0.9063 38 5 0.0373 0.5187 0.2397 39 5 0.8147 0.1853 0.9063 X-ray density (g/cm cub.) = 4.36 MU (1/cm) = 605.986 Mass attenuation coefficient (cm**2/g) = 139.134 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.144 6 2.6329 5 2.633 5 2.6329 5 2.6329 5 2.633 5 2.6329 5 2 K 3.228 10 2.8658 5 2.8663 5 2.8661 5 2.8661 5 2.8664 5 2.8658 5 2.8621 5 2.8619 5 2.8621 5 2.7401 4 3 S 1.98 4 1.4667 4 1.4934 5 1.4933 5 1.4934 5 4 O 3.264 6 2.415 5 2.4149 5 2.415 5 3.1737 4 3.1737 4 3.1737 4 5 O 3.264 5 2.415 4 3.0564 5 2.4406 5 3.0564 5 2.4406 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 0 0 3 6.359 12.718 0.072 160.07 2 181.4 3535.5 2 1 0 1 9.553 19.106 0.108 69.69 6 132.6 2464.9 3 1 0 -2 10.245 20.49 0.115 60.31 6 186.1 4206.1 4 1 0 4 12.654 25.308 0.142 38.81 6 128.0 1279.0 5 0 0 6 12.798 25.596 0.144 37.9 2 92.3 216.6 6 1 0 -5 14.21 28.419 0.159 30.36 6 356.8 7780.5 7 1 1 0 16.275 32.551 0.182 22.69 6 362.8 6011.5 8 1 1 3 17.539 35.077 0.196 19.28 12 185.3 2665.5 9 1 0 7 17.753 35.505 0.198 18.78 6 165.8 1039.5 10 2 0 -1 19.009 38.017 0.211 16.16 6 150.4 736.0 11 2 0 2 19.386 38.772 0.215 15.47 6 38.5 46.2 12 0 0 9 19.407 38.813 0.216 15.43 2 263.6 719.6 13 1 0 -8 19.68 39.36 0.219 14.96 6 85.5 220.0 14 2 0 -4 20.837 41.674 0.231 13.17 6 235.6 1471.5 15 1 1 6 20.93 41.86 0.232 13.04 12 206.1 2230.2 16 2 0 5 21.873 43.747 0.242 11.82 6 336.0 2685.2 17 1 0 10 23.772 47.543 0.262 9.79 6 313.6 1937.2 18 2 0 -7 24.465 48.93 0.269 9.17 6 95.0 166.6 19 2 1 1 25.448 50.895 0.279 8.38 12 157.9 841.2 20 2 1 -2 25.748 51.496 0.282 8.16 12 145.0 691.0 21 1 1 9 25.765 51.53 0.282 8.15 12 176.9 1026.7 22 1 0 -11 25.923 51.845 0.284 8.04 6 129.8 272.6 23 2 0 8 25.985 51.969 0.284 8.0 6 180.3 523.0 24 0 0 12 26.297 52.595 0.288 7.78 2 224.0 261.8 25 2 1 4 26.927 53.854 0.294 7.37 12 112.2 373.9 26 2 1 -5 27.788 55.576 0.303 6.86 12 253.5 1774.9 27 3 0 0 29.04 58.079 0.315 6.21 6 286.3 1024.5 28 2 0 -10 29.403 58.805 0.319 6.04 6 221.5 596.7 29 3 0 -3 29.861 59.721 0.323 5.83 6 125.8 185.8 30 3 0 3 29.861 59.721 0.323 5.83 6 186.3 407.6 31 2 1 7 30.004 60.007 0.325 5.77 12 114.3 303.6 32 1 0 13 30.43 60.861 0.329 5.59 6 85.6 82.6 33 2 0 11 31.284 62.568 0.337 5.26 6 73.7 57.6 34 2 1 -8 31.339 62.677 0.338 5.24 12 103.3 225.0 35 1 1 12 31.616 63.233 0.34 5.14 12 143.6 426.4 36 3 0 -6 32.247 64.494 0.346 4.92 6 185.0 339.3 37 3 0 6 32.247 64.494 0.346 4.92 6 163.3 264.2 38 1 0 -14 32.793 65.586 0.352 4.75 6 165.6 262.1 39 0 0 15 33.627 67.254 0.359 4.5 2 237.2 169.9 40 2 2 0 34.091 68.182 0.364 4.37 6 341.1 1024.6 41 2 1 10 34.423 68.847 0.367 4.29 12 282.9 1381.1 42 2 2 3 34.844 69.688 0.371 4.18 12 131.8 292.5 43 2 0 -13 35.37 70.74 0.376 4.06 6 146.8 176.0 44 3 1 -1 35.772 71.544 0.379 3.97 12 112.1 200.8 45 3 1 2 36.019 72.038 0.382 3.92 12 125.0 246.1 46 3 0 -9 36.033 72.065 0.382 3.91 6 171.6 231.9 47 3 0 9 36.033 72.065 0.382 3.91 6 128.5 130.0 48 2 1 -11 36.163 72.325 0.383 3.89 12 133.6 279.1 49 3 1 -4 36.999 73.997 0.391 3.72 12 117.4 206.3 50 2 2 6 37.063 74.126 0.391 3.71 12 97.7 142.4 51 2 0 14 37.576 75.152 0.396 3.62 6 104.6 79.6 52 3 1 5 37.727 75.455 0.397 3.59 12 251.6 914.9 53 1 0 16 37.768 75.536 0.398 3.58 6 101.1 73.7 54 1 1 15 38.365 76.729 0.403 3.49 12 283.8 1130.1 55 3 1 -7 39.648 79.297 0.414 3.3 12 123.9 203.9 56 2 1 13 40.026 80.051 0.417 3.25 12 99.0 128.2 57 1 0 -17 40.402 80.804 0.421 3.21 6 105.2 71.5 58 4 0 1 40.411 80.823 0.421 3.2 6 119.1 91.4 59 4 0 -2 40.649 81.297 0.423 3.18 6 68.1 29.6 60 2 2 9 40.662 81.324 0.423 3.18 12 176.1 396.2 61 3 1 8 40.836 81.673 0.424 3.16 12 90.9 104.9 62 3 0 -12 41.086 82.172 0.427 3.13 6 110.4 76.7 63 3 0 12 41.086 82.172 0.427 3.13 6 142.4 127.8 64 4 0 4 41.594 83.189 0.431 3.08 6 157.4 153.3 65 0 0 18 41.647 83.295 0.431 3.07 2 101.5 21.2 66 2 1 -14 42.154 84.309 0.436 3.02 12 128.0 199.5 67 4 0 -5 42.301 84.603 0.437 3.01 6 246.9 369.3 68 2 0 -16 42.341 84.682 0.437 3.01 6 122.3 90.5 69 3 1 -10 43.662 87.324 0.448 2.91 12 235.1 646.6 70 4 0 7 44.18 88.359 0.452 2.87 6 90.5 47.4 71 2 0 17 44.922 89.844 0.458 2.83 6 152.7 132.8 72 3 2 1 44.931 89.862 0.458 2.83 12 82.3 77.2 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 6.359 12.718 6.95467 3535.5 45.4 45.9 5.6 2 1 0 1 9.553 19.106 4.64126 2464.9 31.7 31.9 5.6 3 1 0 2 10.245 20.49 4.3309 4206.1 54.1 54.4 5.6 4 1 0 4 12.654 25.308 3.51623 1279.0 16.4 16.5 5.6 5 0 0 6 12.798 25.596 3.47733 216.6 2.8 2.8 5.6 6 1 0 5 14.21 28.419 3.13796 7780.5 100.0 100.0 5.6 7 1 1 0 16.275 32.551 2.7485 6011.5 77.3 77.0 5.6 8 1 1 3 17.539 35.077 2.55613 2665.5 34.3 34.1 5.7 9 1 0 7 17.753 35.505 2.52627 1039.5 13.4 13.3 5.7 10 2 0 1 19.009 38.017 2.36493 736.0 9.5 9.4 5.7 11 0 0 9 19.407 38.813 2.31822 765.8 9.8 9.8 5.7 12 1 0 8 19.68 39.36 2.28726 220.0 2.8 2.8 5.7 13 2 0 4 20.837 41.674 2.16545 1471.5 18.9 18.7 5.7 14 1 1 6 20.93 41.86 2.15627 2230.2 28.7 28.3 5.7 15 2 0 5 21.873 43.747 2.06755 2685.2 34.5 34.0 5.7 16 1 0 10 23.772 47.543 1.91093 1937.2 24.9 24.4 5.7 17 2 0 7 24.465 48.93 1.85995 166.6 2.1 2.1 5.7 18 2 1 1 25.448 50.895 1.79266 841.2 10.8 10.6 5.8 19 1 1 9 25.765 51.53 1.77206 1717.7 22.1 21.6 5.8 20 1 0 11 25.923 51.845 1.76202 272.6 3.5 3.4 5.8 21 2 0 8 25.985 51.969 1.75811 523.0 6.7 6.6 5.8 22 0 0 12 26.297 52.595 1.73867 261.8 3.4 3.3 5.8 23 2 1 4 26.927 53.854 1.70095 373.9 4.8 4.7 5.8 24 2 1 5 27.788 55.576 1.65225 1774.9 22.8 22.2 5.8 25 3 0 0 29.04 58.079 1.58685 1024.5 13.2 12.8 5.8 26 2 0 10 29.403 58.805 1.56898 596.7 7.7 7.4 5.8 27 3 0 3 29.861 59.721 1.54709 593.5 7.6 7.4 5.8 28 2 1 7 30.004 60.007 1.54039 303.6 3.9 3.8 5.8 29 1 0 13 30.43 60.861 1.52082 82.6 1.1 1.0 5.8 30 2 1 8 31.339 62.677 1.48104 225.0 2.9 2.8 5.8 31 1 1 12 31.616 63.233 1.46935 426.4 5.5 5.3 5.9 32 3 0 6 32.247 64.494 1.44363 603.5 7.8 7.4 5.9 33 1 0 14 32.793 65.586 1.42223 262.1 3.4 3.2 5.9 34 0 0 15 33.627 67.254 1.39093 169.9 2.2 2.1 5.9 35 2 2 0 34.091 68.182 1.37425 1024.6 13.2 12.6 5.9 36 2 1 10 34.423 68.847 1.3626 1381.1 17.8 16.9 5.9 37 2 2 3 34.844 69.688 1.34818 292.5 3.8 3.6 5.9 38 2 0 13 35.37 70.74 1.33069 176.0 2.3 2.1 5.9 39 3 1 1 35.772 71.544 1.3177 200.8 2.6 2.4 5.9 40 3 1 2 36.019 72.038 1.30989 608.0 7.8 7.4 5.9 41 2 1 11 36.163 72.325 1.30539 279.1 3.6 3.4 5.9 42 3 1 4 36.999 73.997 1.27997 206.3 2.7 2.5 6.0 43 2 2 6 37.063 74.126 1.27806 142.4 1.8 1.7 6.0 44 2 0 14 37.576 75.152 1.26314 79.6 1.0 1.0 6.0 45 3 1 5 37.727 75.455 1.25882 914.9 11.8 11.1 6.0 46 1 1 15 38.365 76.729 1.24106 1130.1 14.5 13.6 6.0 47 3 1 7 39.648 79.297 1.20719 203.9 2.6 2.4 6.0 48 2 1 13 40.026 80.051 1.1977 128.2 1.6 1.5 6.0 49 4 0 1 40.411 80.823 1.1882 162.9 2.1 1.9 6.1 50 2 2 9 40.662 81.324 1.18215 425.8 5.5 5.1 6.1 51 3 1 8 40.836 81.673 1.17798 104.9 1.3 1.3 6.1 52 3 0 12 41.086 82.172 1.17208 204.5 2.6 2.4 6.1 53 4 0 4 41.594 83.189 1.16031 153.3 2.0 1.8 6.1 54 2 1 14 42.154 84.309 1.14773 199.5 2.6 2.4 6.1 55 4 0 5 42.301 84.603 1.1445 369.3 4.7 4.4 6.1 56 2 0 16 42.341 84.682 1.14363 90.5 1.2 1.1 6.1 57 3 1 10 43.662 87.324 1.1157 646.6 8.3 7.6 6.2 58 2 0 17 44.922 89.844 1.09083 210.1 2.7 2.5 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) |