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 *** *********************** RUMSEYITE 1 [Pb(2)OF]Cl Tetragonal I 4/mmm Z = 2 I4/mmm 23 .8 .13 Ref.Str.: Turner R.W., Siidra O.I., Krivovichev S.V., Stanley C.J., Spratt J. (2012) * Mineral. Mag., 76, 1247-1255 R: from Merehead quarry, Somerset, England. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.065 alpha = 90.0 b = 4.065 beta = 90.0 c = 12.631 gamma = 90.0 Unit cell volume (cub. angs.) = 208.72 Molar volume ( cub.cm/mol.) = 62.86 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.1469 0.0 Pb = 1.00 2 0.5 0.0 0.25 0.0 O = 0.5 , F = 0.5 3 0.5 0.5 0.0 0.0 Cl = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.1469 2 2 0.5 0.0 0.25 3 3 0.5 0.5 0.0 4 2 0.0 0.5 0.25 5 1 0.5 0.5 0.6469 6 2 0.0 0.5 0.75 7 3 0.0 0.0 0.5 8 2 0.5 0.0 0.75 9 1 0.0 0.0 0.8531 10 1 0.5 0.5 0.3531 X-ray density (g/cm cub.) = 7.71 MU (1/cm) = 1596.94 Mass attenuation coefficient (cm**2/g) = 207.063 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.684 8 2.4139 2 2.4139 2 3.4213 3 3.4213 3 3.4213 3 3.4213 3 2.4139 2 2.4139 2 2 O ,F 3.804 8 3.7553 3 3.7553 3 2.8744 2 2.8744 2 2.8744 2 2.8744 2 3.7553 3 3.7553 3 3 Cl 4.344 12 3.7553 2 3.7553 2 4.065 3 4.065 3 4.065 3 4.065 3 3.7553 2 3.7553 2 3.7553 2 3.7553 2 3.7553 2 3.7553 2 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 2 7.006 14.011 0.079 131.49 2 80.8 3939.6 2 1 0 1 11.482 22.964 0.129 47.58 8 141.1 17393.7 3 0 0 4 14.119 28.238 0.158 30.78 2 177.3 4442.8 4 1 0 3 15.272 30.543 0.171 26.02 8 276.6 36574.2 5 1 1 0 15.544 31.088 0.174 25.05 4 267.2 16421.7 6 1 1 2 17.123 34.247 0.191 20.32 8 20.4 154.6 7 1 0 5 21.039 42.078 0.233 12.89 8 47.0 523.7 8 1 1 4 21.246 42.492 0.235 12.61 8 210.8 10295.6 9 0 0 6 21.463 42.926 0.238 12.33 2 181.8 1869.9 10 2 0 0 22.271 44.541 0.246 11.35 4 288.3 8660.7 11 2 0 2 23.461 46.922 0.258 10.09 8 64.7 776.2 12 2 1 1 25.346 50.692 0.278 8.46 16 120.8 4532.2 13 2 0 4 26.789 53.577 0.293 7.46 8 157.0 3378.1 14 1 1 6 26.971 53.942 0.294 7.34 8 207.8 5822.4 15 2 1 3 27.485 54.971 0.3 7.04 16 232.4 13957.5 16 1 0 7 27.843 55.686 0.303 6.83 8 203.7 5205.8 17 0 0 8 29.2 58.401 0.317 6.13 2 138.0 536.5 18 2 1 5 31.468 62.936 0.339 5.19 16 39.7 301.1 19 2 0 6 31.789 63.578 0.342 5.08 8 161.0 2416.9 20 2 2 0 32.409 64.818 0.348 4.87 4 248.8 2767.2 21 2 2 2 33.344 66.688 0.357 4.58 8 55.1 255.0 22 1 1 8 33.822 67.645 0.361 4.45 8 98.0 784.6 23 3 0 1 34.871 69.742 0.371 4.18 8 107.7 889.9 24 1 0 9 35.496 70.991 0.377 4.03 8 108.0 863.2 25 2 2 4 36.076 72.152 0.382 3.9 8 142.7 1460.1 26 3 0 3 36.669 73.337 0.388 3.78 8 207.0 2978.1 27 3 1 0 36.814 73.628 0.389 3.76 8 206.4 2938.0 28 2 1 7 36.975 73.95 0.39 3.72 16 182.3 4548.2 29 0 0 10 37.577 75.155 0.396 3.62 2 194.4 627.2 30 3 1 2 37.699 75.397 0.397 3.59 16 23.6 73.3 31 2 0 8 38.154 76.307 0.401 3.52 8 121.5 954.0 32 3 0 5 40.172 80.344 0.419 3.23 8 35.8 76.0 33 3 1 4 40.314 80.627 0.42 3.22 16 162.8 3131.2 34 2 2 6 40.463 80.925 0.421 3.2 8 147.1 1270.2 35 1 1 10 41.768 83.536 0.432 3.06 8 159.5 1430.1 36 3 2 1 43.309 86.618 0.445 2.93 16 97.9 1031.5 37 2 1 9 43.898 87.796 0.45 2.89 16 98.5 1030.3 38 1 0 11 44.192 88.384 0.452 2.87 8 156.1 1285.4 39 3 1 6 44.596 89.192 0.456 2.85 16 165.2 2857.1 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 0 0 2 7.006 14.011 6.3155 3939.6 10.8 10.9 5.6 2 1 0 1 11.482 22.964 3.86955 17393.7 47.6 47.8 5.6 3 0 0 4 14.119 28.238 3.15775 4442.8 12.1 12.2 5.6 4 1 0 3 15.272 30.543 2.92442 36574.2 100.0 100.0 5.6 5 1 1 0 15.544 31.088 2.87439 16421.7 44.9 44.9 5.6 6 1 0 5 21.039 42.078 2.14563 523.7 1.4 1.4 5.7 7 1 1 4 21.246 42.492 2.12563 10295.6 28.1 27.8 5.7 8 0 0 6 21.463 42.926 2.10517 1869.9 5.1 5.1 5.7 9 2 0 0 22.271 44.541 2.0325 8660.7 23.7 23.4 5.7 10 2 0 2 23.461 46.922 1.93477 776.2 2.1 2.1 5.7 11 2 1 1 25.346 50.692 1.79938 4532.2 12.4 12.1 5.8 12 2 0 4 26.789 53.577 1.70908 3378.1 9.2 9.0 5.8 13 1 1 6 26.971 53.942 1.69838 5822.4 15.9 15.5 5.8 14 2 1 3 27.485 54.971 1.66899 13957.5 38.2 37.2 5.8 15 1 0 7 27.843 55.686 1.64924 5205.8 14.2 13.9 5.8 16 0 0 8 29.2 58.401 1.57887 536.5 1.5 1.4 5.8 17 2 0 6 31.789 63.578 1.46221 2416.9 6.6 6.4 5.9 18 2 2 0 32.409 64.818 1.43719 2767.2 7.6 7.3 5.9 19 1 1 8 33.822 67.645 1.38385 784.6 2.1 2.1 5.9 20 3 0 1 34.871 69.742 1.34727 889.9 2.4 2.3 5.9 21 1 0 9 35.496 70.991 1.32661 863.2 2.4 2.2 5.9 22 2 2 4 36.076 72.152 1.30808 1460.1 4.0 3.8 5.9 23 3 0 3 36.669 73.337 1.28985 2978.1 8.1 7.7 6.0 24 3 1 0 36.814 73.628 1.28547 2938.0 8.0 7.6 6.0 25 2 1 7 36.975 73.95 1.28067 4548.2 12.4 11.7 6.0 26 0 0 10 37.577 75.155 1.2631 627.2 1.7 1.6 6.0 27 2 0 8 38.154 76.307 1.24687 954.0 2.6 2.5 6.0 28 3 1 4 40.314 80.627 1.1906 3131.2 8.6 8.0 6.1 29 2 2 6 40.463 80.925 1.18696 1270.2 3.5 3.2 6.1 30 1 1 10 41.768 83.536 1.15638 1430.1 3.9 3.6 6.1 31 3 2 1 43.309 86.618 1.12296 1031.5 2.8 2.6 6.1 32 2 1 9 43.898 87.796 1.11091 1030.3 2.8 2.6 6.2 33 1 0 11 44.192 88.384 1.10503 1285.4 3.5 3.2 6.2 34 3 1 6 44.596 89.192 1.0971 2857.1 7.8 7.1 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) |