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 *** *********************** PLUMBOSELITE 1 Pb(3)O(2)[SeO(3)] Orthorhombic C mc2(1) Z = 4 R =0.0371 NR =258 22 .12 .10 Ref.Str.: Kampf A.R., Mills S.J., Pinch W.W. (2010) * Mineral. Petrol., s00710-010-0137-3 R: from the Tsumeb, Namibia. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.5384 alpha = 90.0 b = 10.7452 beta = 90.0 c = 5.7577 gamma = 90.0 Unit cell volume (cub. angs.) = 651.99 Molar volume ( cub.cm/mol.) = 98.18 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.8816 0.814 0.0 Pb = 1.00 2 0.2479 0.1123 0.8125 0.0 Pb = 1.00 3 0.5 0.8698 0.8652 0.0 Se = 1.00 4 0.138 0.0 0.048 0.0 O = 1.00 5 0.5 0.723 0.765 0.0 O = 1.00 6 0.624 0.93 0.717 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.8816 0.814 2 2 0.2479 0.1123 0.8125 3 3 0.5 0.8698 0.8652 4 4 0.138 0.0 0.048 5 5 0.5 0.723 0.765 6 6 0.624 0.93 0.717 7 1 0.0 0.1184 0.314 8 2 0.7521 0.8877 0.3125 9 3 0.5 0.1302 0.3652 10 4 0.862 0.0 0.548 11 5 0.5 0.277 0.265 12 6 0.376 0.07 0.217 13 2 0.7521 0.1123 0.8125 14 4 0.862 0.0 0.048 15 6 0.376 0.93 0.717 16 2 0.2479 0.8877 0.3125 17 4 0.138 0.0 0.548 18 6 0.624 0.07 0.217 19 1 0.5 0.6184 0.314 20 2 0.2521 0.3877 0.3125 21 3 0.0 0.6302 0.3652 22 4 0.362 0.5 0.548 23 5 0.0 0.777 0.265 24 6 0.876 0.57 0.217 25 1 0.5 0.3816 0.814 26 2 0.7479 0.6123 0.8125 27 3 0.0 0.3698 0.8652 28 4 0.638 0.5 0.048 29 5 0.0 0.223 0.765 30 6 0.124 0.43 0.717 31 2 0.7479 0.3877 0.3125 32 4 0.638 0.5 0.548 33 6 0.124 0.57 0.217 34 2 0.2521 0.6123 0.8125 35 4 0.362 0.5 0.048 36 6 0.876 0.43 0.717 X-ray density (g/cm cub.) = 7.95 MU (1/cm) = 2241.483 Mass attenuation coefficient (cm**2/g) = 281.97 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.144 5 2.3556 4 2.4656 4 2.3556 4 2.4656 4 2.8295 5 2 Pb 3.144 5 2.1535 4 2.7299 6 2.4417 6 2.2624 4 2.8838 5 3 Se 2.46 3 1.6796 5 1.6894 6 1.6894 6 4 O 3.264 7 2.7934 6 2.9086 4 3.2386 6 2.8788 4 2.8788 4 3.0688 5 3.2422 5 5 O 3.264 6 2.5945 6 2.5945 6 3.0688 4 3.2422 4 3.0688 4 3.2422 4 6 O 3.264 6 2.5945 5 2.7934 4 3.2386 4 2.6135 6 3.2482 6 3.2482 6 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 6.828 13.655 0.066 138.55 4 157.2 3222.4 2 0 2 0 9.584 19.167 0.093 69.23 2 185.2 1117.3 3 2 0 0 9.773 19.547 0.095 66.49 2 164.7 848.9 4 1 1 1 11.281 22.562 0.109 49.37 8 77.1 552.2 5 0 2 1 13.162 26.324 0.127 35.72 4 156.7 825.1 6 2 2 0 13.755 27.51 0.133 32.54 4 111.9 383.7 7 1 3 0 15.293 30.586 0.147 25.95 4 83.0 168.0 8 3 1 0 15.539 31.078 0.15 25.07 4 112.0 296.2 9 2 2 1 16.5 33.0 0.159 22.02 8 968.1 38845.8 10 1 3 1 17.825 35.65 0.171 18.61 8 145.7 743.5 11 3 1 1 18.04 36.079 0.173 18.13 8 122.7 514.1 12 0 0 2 18.101 36.203 0.174 17.99 2 938.7 7459.6 13 1 1 2 19.431 38.862 0.186 15.39 8 117.0 396.7 14 0 4 0 19.449 38.898 0.186 15.36 2 868.1 5445.5 15 4 0 0 19.847 39.693 0.19 14.68 2 885.5 5418.0 16 0 2 2 20.64 41.28 0.197 13.46 4 55.1 38.5 17 2 0 2 20.735 41.47 0.198 13.32 4 176.5 390.6 18 3 3 0 20.895 41.789 0.199 13.09 4 118.0 171.5 19 0 4 1 21.557 43.114 0.205 12.21 4 97.0 108.2 20 2 4 0 21.947 43.894 0.209 11.73 4 155.4 266.4 21 4 2 0 22.218 44.436 0.211 11.41 4 13.3 1.9 22 3 3 1 22.893 45.787 0.217 10.66 8 215.4 931.2 23 2 2 2 23.032 46.063 0.219 10.52 8 78.9 123.3 24 2 4 1 23.875 47.75 0.226 9.69 8 213.4 831.0 25 1 3 2 24.051 48.103 0.228 9.53 8 156.4 438.6 26 4 2 1 24.129 48.259 0.229 9.46 8 205.3 750.5 27 3 1 2 24.22 48.44 0.229 9.38 8 187.3 619.6 28 1 5 0 25.137 50.273 0.237 8.62 4 112.1 101.9 29 5 1 0 25.624 51.249 0.242 8.25 4 166.4 215.0 30 1 5 1 26.891 53.782 0.253 7.39 8 102.3 145.8 31 0 4 2 27.092 54.184 0.255 7.27 4 859.5 5053.7 32 5 1 1 27.356 54.713 0.257 7.11 8 81.1 88.0 33 4 0 2 27.401 54.802 0.257 7.09 4 897.5 5370.8 34 3 3 2 28.23 56.459 0.264 6.62 8 72.3 65.2 35 4 4 0 28.394 56.788 0.266 6.54 4 852.0 4463.7 36 1 1 3 28.749 57.498 0.269 6.35 8 125.4 188.0 37 2 4 2 29.08 58.159 0.272 6.19 8 189.1 416.7 38 3 5 0 29.204 58.408 0.273 6.13 4 170.7 168.2 39 4 2 2 29.301 58.603 0.274 6.09 8 109.9 138.4 40 5 3 0 29.499 58.998 0.275 6.0 4 113.9 73.2 41 0 2 3 29.663 59.326 0.277 5.92 4 216.1 260.3 42 0 6 0 29.964 59.928 0.279 5.79 2 281.3 215.5 43 4 4 1 30.018 60.035 0.28 5.77 8 146.6 233.3 44 6 0 0 30.614 61.229 0.285 5.52 2 122.7 39.1 45 3 5 1 30.801 61.602 0.286 5.44 8 68.5 48.0 46 5 3 1 31.086 62.173 0.289 5.33 8 151.3 229.9 47 0 6 1 31.538 63.075 0.292 5.17 4 119.4 69.3 48 2 2 3 31.547 63.094 0.292 5.16 8 793.0 6112.1 49 1 5 2 31.755 63.509 0.294 5.09 8 177.4 301.5 50 2 6 0 31.838 63.675 0.295 5.06 4 171.0 139.2 51 5 1 2 32.175 64.35 0.298 4.95 8 188.1 329.3 52 1 3 3 32.379 64.757 0.299 4.88 8 174.5 279.8 53 6 2 0 32.397 64.794 0.299 4.87 4 64.6 19.1 54 3 1 3 32.518 65.035 0.3 4.84 8 139.1 176.0 55 2 6 1 33.361 66.722 0.307 4.58 8 770.8 5119.0 56 6 2 1 33.907 67.814 0.312 4.42 8 803.6 5376.7 57 4 4 2 34.614 69.227 0.318 4.24 8 731.7 4271.9 58 0 4 3 34.944 69.888 0.32 4.16 4 126.9 63.0 59 3 5 2 35.342 70.683 0.323 4.06 8 115.6 102.2 60 5 3 2 35.608 71.216 0.325 4.0 8 108.0 88.0 61 3 3 3 35.934 71.869 0.328 3.93 8 191.0 270.0 62 0 6 2 36.03 72.06 0.329 3.91 4 312.8 360.2 63 1 7 0 36.075 72.151 0.329 3.9 4 65.3 15.7 64 5 5 0 36.471 72.942 0.332 3.82 4 188.0 127.1 65 6 0 2 36.624 73.247 0.333 3.79 4 176.2 110.8 66 2 4 3 36.684 73.368 0.334 3.78 8 187.7 250.6 67 7 1 0 36.865 73.731 0.335 3.75 4 94.1 31.2 68 4 2 3 36.881 73.762 0.335 3.74 8 209.7 309.8 69 4 6 0 37.151 74.302 0.338 3.69 4 267.4 248.5 70 6 4 0 37.478 74.955 0.34 3.63 4 151.2 78.1 71 1 7 1 37.517 75.034 0.34 3.63 8 153.5 160.8 72 2 6 2 37.75 75.5 0.342 3.59 8 170.3 195.7 73 5 5 1 37.907 75.814 0.343 3.56 8 46.9 14.7 74 6 2 2 38.269 76.537 0.346 3.5 8 83.7 46.2 75 7 1 1 38.296 76.592 0.346 3.5 8 105.9 73.7 76 0 0 4 38.419 76.837 0.347 3.48 2 734.0 881.2 77 4 6 1 38.578 77.156 0.349 3.45 8 86.2 48.3 78 6 4 1 38.901 77.801 0.351 3.4 8 180.3 208.3 79 1 5 3 39.094 78.187 0.352 3.38 8 117.8 88.1 80 1 1 4 39.247 78.495 0.354 3.35 8 197.0 244.9 81 5 1 3 39.479 78.958 0.355 3.32 8 103.2 66.6 82 3 7 0 39.487 78.974 0.355 3.32 4 22.8 1.6 83 0 2 4 40.04 80.079 0.36 3.25 4 99.5 30.3 84 2 0 4 40.103 80.207 0.36 3.24 4 223.5 152.3 85 7 3 0 40.127 80.254 0.36 3.24 4 37.9 4.4 86 3 7 1 40.89 81.779 0.366 3.15 8 170.3 171.8 87 7 3 1 41.525 83.049 0.371 3.08 8 160.6 149.8 88 2 2 4 41.708 83.416 0.372 3.07 8 63.6 23.4 89 1 7 2 41.743 83.486 0.372 3.06 8 59.2 20.2 90 4 4 3 41.746 83.493 0.372 3.06 8 99.9 57.5 91 0 8 0 41.755 83.509 0.372 3.06 2 664.9 636.7 92 5 5 2 42.123 84.246 0.375 3.03 8 166.9 158.6 93 3 5 3 42.434 84.868 0.377 3.0 8 111.1 69.7 94 1 3 4 42.459 84.918 0.377 3.0 8 124.6 87.6 95 7 1 2 42.502 85.004 0.378 2.99 8 62.5 22.0 96 3 1 4 42.585 85.17 0.378 2.99 8 119.7 80.5 97 5 3 3 42.687 85.373 0.379 2.98 8 142.5 113.9 98 8 0 0 42.766 85.533 0.38 2.97 2 813.7 926.1 99 4 6 2 42.778 85.556 0.38 2.97 8 222.8 277.5 100 0 6 3 43.088 86.177 0.382 2.95 4 148.9 61.5 101 6 4 2 43.093 86.187 0.382 2.95 8 146.9 119.6 102 0 8 1 43.143 86.286 0.382 2.94 4 218.1 131.7 103 2 8 0 43.412 86.824 0.384 2.92 4 69.4 13.2 104 8 2 0 44.357 88.713 0.391 2.86 4 106.6 30.6 105 2 6 3 44.741 89.482 0.393 2.84 8 660.3 2331.6 106 2 8 1 44.795 89.591 0.394 2.84 8 303.3 491.3 107 0 4 4 44.829 89.657 0.394 2.84 4 635.4 1077.9 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 1 1 0 6.828 13.655 7.52382 3222.4 8.3 8.4 5.6 2 0 2 0 9.584 19.167 5.3726 1117.3 2.9 2.9 5.6 3 2 0 0 9.773 19.547 5.2692 848.9 2.2 2.2 5.6 4 1 1 1 11.281 22.562 4.57245 552.2 1.4 1.4 5.6 5 0 2 1 13.162 26.324 3.92809 825.1 2.1 2.1 5.6 6 2 2 1 16.5 33.0 3.14929 38845.8 100.0 100.0 5.6 7 1 3 1 17.825 35.65 2.92204 743.5 1.9 1.9 5.7 8 3 1 1 18.04 36.079 2.88838 514.1 1.3 1.3 5.7 9 0 0 2 18.101 36.203 2.87885 7459.6 19.2 19.1 5.7 10 0 4 0 19.449 38.898 2.6863 5842.3 15.0 15.0 5.7 11 4 0 0 19.847 39.693 2.6346 5418.0 13.9 13.9 5.7 12 2 0 2 20.735 41.47 2.52637 390.6 1.0 1.0 5.7 13 3 3 1 22.893 45.787 2.29929 931.2 2.4 2.4 5.7 14 2 4 1 23.875 47.75 2.20993 831.0 2.1 2.1 5.7 15 1 3 2 24.051 48.103 2.19469 438.6 1.1 1.1 5.7 16 4 2 1 24.129 48.259 2.18803 750.5 1.9 1.9 5.7 17 3 1 2 24.22 48.44 2.18031 619.6 1.6 1.6 5.7 18 0 4 2 27.092 54.184 1.96405 5053.7 13.0 12.7 5.8 19 4 0 2 27.401 54.802 1.94357 5370.8 13.8 13.5 5.8 20 4 4 0 28.394 56.788 1.88096 4463.7 11.5 11.2 5.8 21 2 4 2 29.08 58.159 1.84036 416.7 1.1 1.0 5.8 22 2 2 3 31.547 63.094 1.7096 6181.4 15.9 15.4 5.9 23 2 6 1 33.361 66.722 1.62654 5119.0 13.2 12.6 5.9 24 6 2 1 33.907 67.814 1.60341 5376.7 13.8 13.3 5.9 25 4 4 2 34.614 69.227 1.57465 4271.9 11.0 10.5 5.9 26 0 0 4 38.419 76.837 1.43943 881.2 2.3 2.1 6.0 27 0 8 0 41.755 83.509 1.34315 714.4 1.8 1.7 6.1 28 8 0 0 42.766 85.533 1.3173 1203.6 3.1 2.9 6.1 29 2 6 3 44.741 89.482 1.27072 2331.6 6.0 5.5 6.2 30 2 8 1 44.795 89.591 1.2695 491.3 1.3 1.2 6.2 31 0 4 4 44.829 89.657 1.26876 1077.9 2.8 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) |