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 *** *********************** MATLOCKITE 5, t-matlockite, analogue PbBrF Tetragonal P 4/nmm Z = 2 P4/nmm 20 .6 .16 Ref.Str.: Nieuwenkamp W., Bijvoet J. (1932) * Z. Kristallogr., 81, 157-160 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.18 alpha = 90.0 b = 4.18 beta = 90.0 c = 7.59 gamma = 90.0 Unit cell volume (cub. angs.) = 132.62 Molar volume ( cub.cm/mol.) = 39.94 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.5 0.195 0.0 Pb = 1.00 2 0.0 0.5 0.65 0.0 Br = 1.00 3 0.5 0.5 0.0 0.0 F = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.5 0.195 2 2 0.0 0.5 0.65 3 3 0.5 0.5 0.0 4 1 0.5 0.0 0.805 5 2 0.5 0.0 0.35 6 3 0.0 0.0 0.0 X-ray density (g/cm cub.) = 7.66 MU (1/cm) = 1410.469 Mass attenuation coefficient (cm**2/g) = 184.058 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.864 9 3.4534 2 2.561 3 2.561 3 3.1812 2 3.1812 2 3.1812 2 3.1812 2 2.561 3 2.561 3 2 Br 4.704 12 4.18 2 4.18 2 4.18 2 4.18 2 3.3801 3 3.3801 3 3.7311 2 3.7311 2 3.7311 2 3.7311 2 3.3801 3 3.3801 3 3 F 3.948 8 3.3801 2 3.3801 2 3.3801 2 3.3801 2 2.9557 3 2.9557 3 2.9557 3 2.9557 3 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 1 5.825 11.65 0.066 191.21 2 29.6 1902.8 2 0 0 2 11.711 23.422 0.132 45.66 2 111.3 6434.6 3 1 0 1 12.144 24.289 0.137 42.31 8 83.2 13316.5 4 1 1 0 15.106 30.212 0.169 26.64 4 176.8 18935.6 5 1 0 2 15.911 31.822 0.178 23.82 8 138.1 20673.1 6 1 1 1 16.241 32.481 0.182 22.79 8 2.1 4.4 7 0 0 3 17.726 35.451 0.198 18.84 2 46.6 464.5 8 1 1 2 19.288 38.577 0.214 15.64 8 127.3 11533.8 9 1 0 3 20.848 41.695 0.231 13.16 8 79.2 3757.9 10 2 0 0 21.627 43.253 0.239 12.12 4 186.1 9545.4 11 2 0 1 22.475 44.949 0.248 11.11 8 23.8 286.3 12 1 1 3 23.626 47.252 0.26 9.93 8 68.1 2094.9 13 0 0 4 23.95 47.901 0.264 9.62 2 5.7 3.6 14 2 0 2 24.882 49.764 0.273 8.82 8 94.7 3599.5 15 2 1 1 25.111 50.222 0.275 8.64 16 71.9 4065.2 16 1 0 4 26.475 52.951 0.289 7.66 8 141.1 6941.1 17 2 1 2 27.344 54.688 0.298 7.12 16 116.9 8856.6 18 2 0 3 28.558 57.116 0.31 6.45 8 43.5 556.3 19 1 1 4 28.842 57.684 0.313 6.31 8 25.6 187.8 20 0 0 5 30.493 60.986 0.329 5.57 2 117.8 878.9 21 2 1 3 30.819 61.639 0.333 5.44 16 69.3 2375.2 22 2 2 0 31.414 62.828 0.338 5.21 4 161.5 3091.6 23 2 2 1 32.073 64.147 0.345 4.98 8 19.9 89.9 24 1 0 5 32.674 65.348 0.35 4.79 8 26.4 151.4 25 2 0 4 33.25 66.5 0.356 4.61 8 6.0 7.6 26 2 2 2 34.01 68.021 0.363 4.4 8 85.5 1462.8 27 3 0 1 34.199 68.398 0.365 4.35 8 64.5 821.6 28 1 1 5 34.781 69.562 0.37 4.2 8 94.5 1704.5 29 2 1 4 35.34 70.68 0.375 4.06 16 126.1 5876.5 30 3 1 0 35.643 71.287 0.378 4.0 8 136.4 3380.4 31 3 0 2 36.08 72.16 0.382 3.9 8 104.6 1941.4 32 3 1 1 36.264 72.528 0.384 3.86 16 2.4 2.1 33 2 2 3 37.13 74.26 0.392 3.7 8 40.6 276.8 34 0 0 6 37.511 75.022 0.395 3.63 2 89.1 327.7 35 3 1 2 38.103 76.205 0.401 3.53 16 97.2 3034.5 36 2 0 5 38.84 77.681 0.407 3.41 8 105.6 1730.8 37 3 0 3 39.133 78.266 0.41 3.37 8 62.7 602.0 38 1 0 6 39.508 79.017 0.413 3.32 8 63.1 601.0 39 2 1 5 40.818 81.637 0.424 3.16 16 23.8 162.4 40 3 1 3 41.108 82.216 0.427 3.13 16 53.5 815.1 41 2 2 4 41.349 82.699 0.429 3.1 8 6.2 5.3 42 1 1 6 41.479 82.957 0.43 3.09 8 70.7 702.0 43 3 2 1 42.232 84.463 0.436 3.02 16 59.0 955.5 44 3 0 4 43.304 86.608 0.445 2.93 8 115.2 1769.5 45 3 2 2 44.006 88.012 0.451 2.88 16 95.6 2398.9 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 1 5.825 11.65 7.59 1902.8 9.2 9.3 5.6 2 0 0 2 11.711 23.422 3.795 6434.6 31.1 31.3 5.6 3 1 0 1 12.144 24.289 3.66146 13316.5 64.4 64.8 5.6 4 1 1 0 15.106 30.212 2.95571 18935.6 91.6 91.7 5.6 5 1 0 2 15.911 31.822 2.80975 20673.1 100.0 100.0 5.6 6 0 0 3 17.726 35.451 2.53 464.5 2.2 2.2 5.7 7 1 1 2 19.288 38.577 2.33189 11533.8 55.8 55.4 5.7 8 1 0 3 20.848 41.695 2.16442 3757.9 18.2 18.0 5.7 9 2 0 0 21.627 43.253 2.09 9545.4 46.2 45.7 5.7 10 2 0 1 22.475 44.949 2.015 286.3 1.4 1.4 5.7 11 1 1 3 23.626 47.252 1.92203 2094.9 10.1 10.0 5.7 12 2 0 2 24.882 49.764 1.83073 3599.5 17.4 17.1 5.7 13 2 1 1 25.111 50.222 1.81511 4065.2 19.7 19.3 5.8 14 1 0 4 26.475 52.951 1.72781 6941.1 33.6 32.8 5.8 15 2 1 2 27.344 54.688 1.67695 8856.6 42.8 41.8 5.8 16 2 0 3 28.558 57.116 1.61131 556.3 2.7 2.6 5.8 17 0 0 5 30.493 60.986 1.518 878.9 4.3 4.1 5.8 18 2 1 3 30.819 61.639 1.50347 2375.2 11.5 11.1 5.8 19 2 2 0 31.414 62.828 1.47785 3091.6 15.0 14.4 5.9 20 2 2 2 34.01 68.021 1.37712 1462.8 7.1 6.8 5.9 21 3 0 1 34.199 68.398 1.37043 821.6 4.0 3.8 5.9 22 1 1 5 34.781 69.562 1.35032 1704.5 8.2 7.9 5.9 23 2 1 4 35.34 70.68 1.33167 5876.5 28.4 27.1 5.9 24 3 1 0 35.643 71.287 1.32183 3380.4 16.4 15.5 5.9 25 3 0 2 36.08 72.16 1.30796 1941.4 9.4 8.9 5.9 26 2 2 3 37.13 74.26 1.27609 276.8 1.3 1.3 6.0 27 0 0 6 37.511 75.022 1.265 327.7 1.6 1.5 6.0 28 3 1 2 38.103 76.205 1.24828 3034.5 14.7 13.8 6.0 29 2 0 5 38.84 77.681 1.22822 1730.8 8.4 7.9 6.0 30 3 0 3 39.133 78.266 1.22049 602.0 2.9 2.7 6.0 31 1 0 6 39.508 79.017 1.21077 601.0 2.9 2.7 6.0 32 3 1 3 41.108 82.216 1.17157 815.1 3.9 3.7 6.1 33 1 1 6 41.479 82.957 1.16296 702.0 3.4 3.1 6.1 34 3 2 1 42.232 84.463 1.14603 955.5 4.6 4.3 6.1 35 3 0 4 43.304 86.608 1.12307 1769.5 8.6 7.9 6.1 36 3 2 2 44.006 88.012 1.10874 2398.9 11.6 10.6 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) |