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 *** *********************** MURDOCHITE 1 Cu(6)PbO(7.52)(Cl,Br) Cubic F m3m Z = 4 R =0.027 NR =255 16 .9 .1992 Ref.Str.: Dubler E., Veldani A., Oswald H.R. (1983) * Acta Cryst., C 39, 1143-1146 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.224 alpha = 90.0 b = 9.224 beta = 90.0 c = 9.224 gamma = 90.0 Unit cell volume (cub. angs.) = 784.8 Molar volume ( cub.cm/mol.) = 118.18 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 0.65 Pb = 1.00 2 0.25 0.25 0.0 0.47 Cu = 1.00 3 0.1429 0.1429 0.1429 0.55 O = 0.94, O = 0.0 4 0.5 0.5 0.5 2.0 Cl = 0.64, Br = 0.36 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.25 0.25 0.0 3 3 0.1429 0.1429 0.1429 4 4 0.5 0.5 0.5 5 2 0.75 0.75 0.0 6 3 0.8571 0.8571 0.8571 7 2 0.75 0.25 0.0 8 2 0.25 0.75 0.0 9 3 0.8571 0.1429 0.1429 10 3 0.8571 0.8571 0.1429 11 3 0.1429 0.8571 0.1429 12 3 0.1429 0.8571 0.8571 13 3 0.1429 0.1429 0.8571 14 3 0.8571 0.1429 0.8571 15 1 0.5 0.0 0.5 16 1 0.5 0.5 0.0 17 1 0.0 0.5 0.5 18 2 0.25 0.25 0.5 19 3 0.3571 0.1429 0.6429 20 3 0.3571 0.3571 0.1429 21 3 0.1429 0.3571 0.6429 22 4 0.0 0.5 0.0 23 4 0.0 0.0 0.5 24 4 0.5 0.0 0.0 25 2 0.75 0.75 0.5 26 3 0.6429 0.8571 0.3571 27 3 0.6429 0.6429 0.8571 28 3 0.8571 0.6429 0.3571 29 2 0.25 0.75 0.5 30 2 0.75 0.25 0.5 31 3 0.3571 0.8571 0.6429 32 3 0.6429 0.3571 0.1429 33 3 0.1429 0.6429 0.6429 34 3 0.6429 0.8571 0.6429 35 3 0.6429 0.6429 0.1429 36 3 0.8571 0.6429 0.6429 37 3 0.6429 0.1429 0.6429 38 3 0.3571 0.6429 0.1429 39 3 0.8571 0.3571 0.6429 40 3 0.6429 0.1429 0.3571 41 3 0.3571 0.6429 0.8571 42 3 0.8571 0.3571 0.3571 43 3 0.3571 0.1429 0.3571 44 3 0.3571 0.3571 0.8571 45 3 0.1429 0.3571 0.3571 46 3 0.3571 0.8571 0.3571 47 3 0.6429 0.3571 0.8571 48 3 0.1429 0.6429 0.3571 49 2 0.25 0.0 0.25 50 2 0.0 0.25 0.25 51 2 0.75 0.0 0.75 52 2 0.0 0.75 0.75 53 2 0.25 0.0 0.75 54 2 0.0 0.75 0.25 55 2 0.75 0.0 0.25 56 2 0.0 0.25 0.75 57 2 0.25 0.5 0.25 58 2 0.5 0.25 0.25 59 2 0.75 0.5 0.75 60 2 0.5 0.75 0.75 61 2 0.75 0.5 0.25 62 2 0.5 0.25 0.75 63 2 0.25 0.5 0.75 64 2 0.5 0.75 0.25 X-ray density (g/cm cub.) = 6.43 MU (1/cm) = 633.659 Mass attenuation coefficient (cm**2/g) = 98.513 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Pb 3.864 8 2.283 3 2.283 3 2.283 3 2.283 3 2.283 3 2.283 3 2.283 3 2.283 3 2 Cu 3.528 6 1.9207 3 1.9207 3 1.9207 3 3.2612 4 3.2612 4 1.9207 3 3 O ,O 3.984 15 2.6362 3 3.7282 3 2.6362 3 3.7282 3 2.6362 3 3.7282 3 2.7942 3 3.7848 4 3.7848 4 3.7848 4 3.8415 3 2.7942 3 3.8415 3 2.7942 3 3.8415 3 4 Cl ,Br 4.704 24 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 3 3.7848 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 1 1 1 8.316 16.633 0.094 92.66 8 260.2 8150.4 2 2 0 0 9.614 19.229 0.108 68.78 6 119.0 949.4 3 2 2 0 13.662 27.324 0.153 33.01 12 160.7 1660.2 4 1 1 3 16.079 32.158 0.18 23.29 24 128.9 1508.5 5 2 2 2 16.815 33.63 0.188 21.14 8 879.7 21249.5 6 4 0 0 19.514 39.027 0.217 15.25 6 704.3 7366.7 7 3 3 1 21.346 42.693 0.236 12.48 24 254.7 3153.8 8 4 2 0 21.929 43.858 0.242 11.75 24 149.2 1019.0 9 2 2 4 24.149 48.297 0.266 9.45 24 107.1 422.2 10 1 1 5 25.717 51.433 0.282 8.19 24 159.1 807.7 11 3 3 3 25.717 51.433 0.282 8.19 8 77.4 63.7 12 4 4 0 28.19 56.38 0.307 6.64 12 831.5 8948.0 13 5 3 1 29.607 59.213 0.321 5.95 48 175.0 1419.7 14 4 4 2 30.069 60.139 0.325 5.74 24 77.8 135.5 15 6 0 0 30.069 60.139 0.325 5.74 6 165.2 152.7 16 6 2 0 31.881 63.761 0.343 5.05 24 79.2 123.3 17 3 3 5 33.203 66.405 0.355 4.62 24 135.9 333.0 18 2 2 6 33.637 67.274 0.36 4.5 24 676.1 8012.4 19 4 4 4 35.349 70.699 0.376 4.06 8 587.1 1818.7 20 1 1 7 36.61 73.22 0.387 3.79 24 180.6 482.2 21 5 5 1 36.61 73.22 0.387 3.79 24 149.1 328.9 22 6 4 0 37.027 74.053 0.391 3.71 24 34.8 17.5 23 6 4 2 38.676 77.352 0.406 3.44 48 91.4 223.5 24 5 5 3 39.899 79.798 0.416 3.27 24 136.5 237.4 25 7 3 1 39.899 79.798 0.416 3.27 48 95.1 230.5 26 8 0 0 41.918 83.836 0.434 3.05 6 632.0 1185.1 27 3 3 7 43.121 86.242 0.444 2.94 24 194.0 431.9 28 4 4 6 43.521 87.043 0.447 2.92 24 111.0 140.1 29 8 2 0 43.521 87.043 0.447 2.92 24 64.1 46.6 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 1 8.316 16.633 5.32548 8150.4 38.4 38.9 5.6 2 2 0 0 9.614 19.229 4.612 949.4 4.5 4.5 5.6 3 2 2 0 13.662 27.324 3.26118 1660.2 7.8 7.9 5.6 4 1 1 3 16.079 32.158 2.78114 1508.5 7.1 7.1 5.6 5 2 2 2 16.815 33.63 2.66274 21249.5 100.0 100.0 5.7 6 4 0 0 19.514 39.027 2.306 7366.7 34.7 34.5 5.7 7 3 3 1 21.346 42.693 2.11613 3153.8 14.8 14.7 5.7 8 4 2 0 21.929 43.858 2.06255 1019.0 4.8 4.7 5.7 9 2 2 4 24.149 48.297 1.88284 422.2 2.0 2.0 5.7 10 1 1 5 25.717 51.433 1.77516 871.4 4.1 4.0 5.8 11 4 4 0 28.19 56.38 1.63059 8948.0 42.1 41.1 5.8 12 5 3 1 29.607 59.213 1.55914 1419.7 6.7 6.5 5.8 13 6 0 0 30.069 60.139 1.53733 288.2 1.4 1.3 5.8 14 3 3 5 33.203 66.405 1.40665 333.0 1.6 1.5 5.9 15 2 2 6 33.637 67.274 1.39057 8012.4 37.7 36.2 5.9 16 4 4 4 35.349 70.699 1.33137 1818.7 8.6 8.2 5.9 17 1 1 7 36.61 73.22 1.29162 811.1 3.8 3.6 6.0 18 6 4 2 38.676 77.352 1.23261 223.5 1.1 1.0 6.0 19 5 5 3 39.899 79.798 1.20086 467.9 2.2 2.1 6.0 20 8 0 0 41.918 83.836 1.153 1185.1 5.6 5.2 6.1 21 3 3 7 43.121 86.242 1.12689 431.9 2.0 1.9 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) |