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 *** *********************** MULLITE 5, Al,Ge-analogue, DF Al(5.03)Ge(0.97)Pb(0.15)Nd(0.06)O(9.71) Orthorhombic P 2(1)2(1)2 Z = 1 R =0.021 NR =297 29 .1 .1990 Ref.Str.: H. Saalfeld, K.H. Klaska (1985) * Z. Kristallogr., 172, 129-133 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.6648 alpha = 90.0 b = 7.7914 beta = 90.0 c = 2.9213 gamma = 90.0 Unit cell volume (cub. angs.) = 174.46 Molar volume ( cub.cm/mol.) = 105.08 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0052 0.0 Al = 0.5 , Al = 0.0 2 0.35 0.1618 0.5012 0.0 Al = 0.55, Al = 0.0 3 0.2315 0.2987 0.4866 0.0 Al = 0.42, Al = 0.0 4 0.35 0.1618 0.5012 0.0 Ge = 0.24, Ge = 0.0 5 0.1182 0.3666 0.481 0.0 Pb = 0.03, Pb = 0.0 6 0.4543 0.621 0.4934 0.0 Pb = 0.02, Pb = 0.0 7 0.3717 0.2878 0.991 0.0 O = 1.00 8 0.3621 0.5788 0.4913 0.0 O = 1.00 9 0.5 0.0 0.4339 0.0 O = 0.23, O = 0.0 10 0.472 0.4429 0.5373 0.0 O = 0.2 , O = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0052 2 2 0.35 0.1618 0.5012 3 3 0.2315 0.2987 0.4866 4 4 0.35 0.1618 0.5012 5 5 0.1182 0.3666 0.481 6 6 0.4543 0.621 0.4934 7 7 0.3717 0.2878 0.991 8 8 0.3621 0.5788 0.4913 9 9 0.5 0.0 0.4339 10 10 0.472 0.4429 0.5373 11 2 0.65 0.8382 0.5012 12 3 0.7685 0.7013 0.4866 13 4 0.65 0.8382 0.5012 14 5 0.8818 0.6334 0.481 15 6 0.5457 0.379 0.4934 16 7 0.6283 0.7122 0.991 17 8 0.6379 0.4212 0.4913 18 10 0.528 0.5571 0.5373 19 1 0.5 0.5 0.9948 20 2 0.15 0.6618 0.4988 21 3 0.2685 0.7987 0.5134 22 4 0.15 0.6618 0.4988 23 5 0.3818 0.8666 0.519 24 6 0.0457 0.121 0.5066 25 7 0.1283 0.7878 0.009 26 8 0.1379 0.0788 0.5087 27 9 0.0 0.5 0.5661 28 10 0.028 0.9429 0.4627 29 2 0.85 0.3382 0.4988 30 3 0.7315 0.2013 0.5134 31 4 0.85 0.3382 0.4988 32 5 0.6182 0.1334 0.519 33 6 0.9543 0.879 0.5066 34 7 0.8717 0.2122 0.009 35 8 0.8621 0.9212 0.5087 36 10 0.972 0.0571 0.4627 X-ray density (g/cm cub.) = 3.73 MU (1/cm) = 219.314 Mass attenuation coefficient (cm**2/g) = 58.853 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al ,Al 2.316 10 1.9237 7 1.9125 8 1.8968 8 1.4249 10 1.66 10 1.9237 7 1.9125 8 1.8968 8 1.4249 10 1.66 10 2 Al ,Al 2.316 4 1.7432 7 1.7924 7 1.7175 9 1.7497 8 3 Al ,Al 2.316 4 1.8257 7 1.805 7 2.1639 10 1.8586 8 4 Ge ,Ge 2.412 5 1.7432 7 1.7924 7 1.7175 9 2.3838 10 1.7497 8 5 Pb ,Pb 3.144 10 2.5243 7 2.4902 7 2.4958 8 2.7811 10 2.2489 8 1.401 9 3.0074 9 2.7196 7 2.6302 7 2.6596 10 6 Pb ,Pb 3.144 14 3.042 7 3.0487 7 3.0176 8 0.7795 8 3.0294 8 2.9787 9 1.4002 10 3.1217 10 2.0968 7 2.1066 7 2.0985 8 3.1411 10 0.7638 10 2.8928 10 7 O 3.264 14 2.9213 7 2.9213 7 2.6985 8 2.6976 8 2.7693 9 2.94 9 2.1444 10 1.9514 10 2.7165 8 2.7156 8 2.8956 10 2.7558 10 2.8549 8 2.8015 8 8 O 3.264 14 2.6976 7 2.6985 7 2.9213 8 2.9213 8 1.3597 10 3.098 10 2.7156 7 2.7165 7 2.4447 8 1.2898 10 3.068 10 2.8549 7 2.8015 7 2.8509 9 9 O ,O 3.264 8 2.94 7 2.7693 7 2.9213 9 2.9213 9 2.94 7 2.7693 7 2.8509 8 2.8509 8 10 O ,O 3.264 13 1.9514 7 2.1444 7 3.098 8 1.3597 8 2.9213 10 2.9213 10 2.7558 7 2.8956 7 3.068 8 1.2898 8 3.0838 10 0.9879 10 3.0838 10 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 0 8.104 16.208 0.092 97.69 4 17.6 397.3 2 0 2 0 11.404 22.808 0.128 48.27 2 29.1 269.5 3 2 0 0 11.595 23.19 0.13 46.62 2 14.2 62.1 4 1 2 0 12.815 25.629 0.144 37.79 4 28.6 407.6 5 2 1 0 12.943 25.887 0.145 37.0 4 41.1 820.0 6 0 0 1 15.288 30.577 0.171 25.96 2 73.8 929.4 7 0 1 1 16.356 32.712 0.183 22.45 4 0.2 0.0 8 2 2 0 16.376 32.753 0.183 22.39 4 33.8 336.7 9 1 0 1 16.39 32.781 0.183 22.34 4 1.2 0.4 10 1 1 1 17.397 34.795 0.194 19.63 8 13.2 90.5 11 1 3 0 18.249 36.499 0.203 17.68 4 28.7 191.9 12 3 1 0 18.499 36.997 0.206 17.16 4 18.7 78.9 13 0 2 1 19.243 38.486 0.214 15.73 4 5.0 5.2 14 2 0 1 19.363 38.725 0.215 15.51 4 29.1 172.3 15 1 2 1 20.155 40.31 0.224 14.19 8 38.5 553.5 16 2 1 1 20.241 40.482 0.225 14.06 8 6.5 15.8 17 2 3 0 20.994 41.989 0.233 12.95 4 35.1 210.3 18 3 2 0 21.133 42.267 0.234 12.76 4 18.7 58.5 19 2 2 1 22.708 45.415 0.251 10.86 8 11.2 35.9 20 0 4 0 23.294 46.588 0.257 10.25 2 16.7 18.7 21 0 3 1 23.381 46.763 0.258 10.16 4 2.9 1.1 22 3 0 1 23.611 47.222 0.26 9.94 4 1.1 0.2 23 4 0 0 23.702 47.404 0.261 9.85 2 48.2 150.4 24 1 4 0 24.081 48.161 0.265 9.51 4 11.7 17.1 25 1 3 1 24.166 48.331 0.266 9.43 8 26.9 179.0 26 3 1 1 24.365 48.73 0.268 9.26 8 8.7 18.4 27 4 1 0 24.454 48.908 0.269 9.18 4 15.6 29.4 28 3 3 0 25.019 50.038 0.275 8.72 4 31.7 114.8 29 2 4 0 26.334 52.667 0.288 7.76 4 9.7 9.5 30 2 3 1 26.413 52.827 0.289 7.7 8 3.6 2.6 31 3 2 1 26.53 53.061 0.29 7.63 8 27.5 151.6 32 4 2 0 26.614 53.228 0.291 7.57 4 23.1 53.0 33 0 4 1 28.379 56.757 0.309 6.54 4 50.9 222.4 34 4 0 1 28.734 57.468 0.312 6.36 4 26.6 59.1 35 1 4 1 29.065 58.13 0.315 6.2 8 9.4 14.5 36 4 1 1 29.394 58.787 0.319 6.04 8 12.4 24.5 37 3 4 0 29.819 59.639 0.323 5.85 4 5.2 2.1 38 3 3 1 29.893 59.786 0.324 5.82 8 60.5 560.5 39 4 3 0 29.971 59.941 0.324 5.79 4 1.6 0.2 40 1 5 0 30.293 60.587 0.327 5.65 4 2.7 0.5 41 5 1 0 30.805 61.609 0.332 5.44 4 2.7 0.5 42 2 4 1 31.067 62.135 0.335 5.34 8 6.0 5.1 43 4 2 1 31.32 62.64 0.337 5.25 8 20.7 59.3 44 0 0 2 31.827 63.654 0.342 5.07 2 99.2 327.3 45 2 5 0 32.25 64.5 0.346 4.92 4 27.1 47.5 46 0 1 2 32.448 64.897 0.348 4.86 4 2.0 0.3 47 1 0 2 32.469 64.938 0.348 4.85 4 1.2 0.1 48 5 2 0 32.682 65.365 0.351 4.78 4 37.5 88.5 49 1 1 2 33.084 66.168 0.354 4.66 8 7.8 7.4 50 0 5 1 34.073 68.145 0.364 4.38 4 1.4 0.1 51 3 4 1 34.253 68.506 0.365 4.33 8 20.2 46.6 52 0 2 2 34.278 68.555 0.366 4.33 4 20.3 23.3 53 4 4 0 34.325 68.651 0.366 4.31 4 31.6 56.5 54 2 0 2 34.358 68.715 0.366 4.3 4 10.7 6.5 55 4 3 1 34.393 68.787 0.367 4.3 8 4.1 1.9 56 5 0 1 34.573 69.147 0.368 4.25 4 0.3 0.0 57 1 5 1 34.693 69.387 0.369 4.22 8 34.1 129.1 58 1 2 2 34.897 69.793 0.371 4.17 8 18.7 38.4 59 2 1 2 34.956 69.913 0.372 4.16 8 26.0 73.7 60 5 1 1 35.17 70.34 0.374 4.1 8 7.7 6.4 61 3 5 0 35.38 70.76 0.376 4.06 4 16.9 15.1 62 5 3 0 35.696 71.391 0.379 3.99 4 12.1 7.6 63 0 6 0 36.383 72.766 0.385 3.84 2 30.3 23.2 64 2 5 1 36.527 73.055 0.386 3.81 8 34.8 121.6 65 2 2 2 36.726 73.453 0.388 3.77 8 23.2 53.4 66 5 2 1 36.936 73.872 0.39 3.73 8 43.7 187.5 67 1 6 0 36.987 73.973 0.391 3.72 4 21.1 21.8 68 6 0 0 37.083 74.166 0.391 3.7 2 32.7 26.1 69 0 3 2 37.231 74.463 0.393 3.68 4 5.4 1.4 70 3 0 2 37.405 74.811 0.394 3.65 4 0.6 0.0 71 6 1 0 37.664 75.327 0.397 3.6 4 27.9 36.8 72 1 3 2 37.83 75.661 0.398 3.57 8 23.8 53.1 73 3 1 2 37.984 75.968 0.399 3.55 8 18.3 31.3 74 4 4 1 38.498 76.997 0.404 3.46 8 29.8 80.8 75 2 6 0 38.778 77.556 0.407 3.42 4 4.1 0.7 76 6 2 0 39.388 78.776 0.412 3.33 4 6.6 1.9 77 3 5 1 39.51 79.02 0.413 3.32 8 18.8 30.9 78 4 5 0 39.578 79.157 0.414 3.31 4 24.2 25.5 79 2 3 2 39.609 79.218 0.414 3.31 8 20.4 36.0 80 3 2 2 39.704 79.408 0.415 3.29 8 14.0 17.1 81 5 4 0 39.749 79.498 0.415 3.29 4 15.1 9.8 82 5 3 1 39.814 79.627 0.416 3.28 8 12.0 12.5 83 0 6 1 40.477 80.954 0.421 3.2 4 18.9 15.0 84 1 6 1 41.062 82.124 0.426 3.13 8 3.4 0.9 85 6 0 1 41.156 82.311 0.427 3.12 4 14.2 8.3 86 0 4 2 41.235 82.471 0.428 3.11 4 14.5 8.6 87 4 0 2 41.536 83.072 0.43 3.08 4 32.2 42.1 88 3 6 0 41.713 83.426 0.432 3.07 4 2.7 0.3 89 6 1 1 41.72 83.44 0.432 3.06 8 4.6 1.7 90 1 4 2 41.818 83.637 0.433 3.06 8 5.6 2.5 91 4 1 2 42.1 84.199 0.435 3.03 8 13.0 13.4 92 6 3 0 42.219 84.439 0.436 3.02 4 23.0 21.0 93 3 3 2 42.531 85.062 0.439 2.99 8 25.4 50.6 94 2 6 1 42.808 85.616 0.441 2.97 8 17.2 23.1 95 6 2 1 43.406 86.813 0.446 2.92 8 4.7 1.7 96 2 4 2 43.56 87.12 0.447 2.91 8 6.9 3.6 97 4 5 1 43.594 87.187 0.448 2.91 8 23.5 42.2 98 5 4 1 43.762 87.523 0.449 2.9 8 28.4 61.5 99 4 2 2 43.784 87.569 0.449 2.9 8 16.0 19.5 100 1 7 0 44.371 88.742 0.454 2.86 4 23.0 19.9 101 5 5 0 44.818 89.637 0.458 2.84 4 6.9 1.8 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 0 8.104 16.208 5.46404 397.3 42.7 43.2 5.6 2 0 2 0 11.404 22.808 3.8957 269.5 29.0 29.2 5.6 3 2 0 0 11.595 23.19 3.8324 62.1 6.7 6.7 5.6 4 1 2 0 12.815 25.629 3.47287 407.6 43.9 44.0 5.6 5 2 1 0 12.943 25.887 3.43891 820.0 88.2 88.6 5.6 6 0 0 1 15.288 30.577 2.9213 929.4 100.0 100.0 5.6 7 2 2 0 16.376 32.753 2.73202 337.2 36.3 36.2 5.6 8 1 1 1 17.397 34.795 2.57622 90.5 9.7 9.7 5.7 9 1 3 0 18.249 36.499 2.45976 191.9 20.6 20.5 5.7 10 3 1 0 18.499 36.997 2.42774 78.9 8.5 8.4 5.7 11 2 0 1 19.363 38.725 2.32329 172.3 18.5 18.4 5.7 12 1 2 1 20.155 40.31 2.23556 553.5 59.6 59.0 5.7 13 2 1 1 20.241 40.482 2.22642 15.8 1.7 1.7 5.7 14 2 3 0 20.994 41.989 2.14996 210.3 22.6 22.4 5.7 15 3 2 0 21.133 42.267 2.13645 58.5 6.3 6.2 5.7 16 2 2 1 22.708 45.415 1.99539 35.9 3.9 3.8 5.7 17 0 4 0 23.294 46.588 1.94785 18.7 2.0 2.0 5.7 18 4 0 0 23.702 47.404 1.9162 150.4 16.2 15.9 5.7 19 1 4 0 24.081 48.161 1.88784 17.1 1.8 1.8 5.7 20 1 3 1 24.166 48.331 1.88159 179.0 19.3 18.9 5.7 21 3 1 1 24.365 48.73 1.86714 18.4 2.0 1.9 5.7 22 4 1 0 24.454 48.908 1.86075 29.4 3.2 3.1 5.7 23 3 3 0 25.019 50.038 1.82135 114.8 12.3 12.1 5.7 24 2 4 0 26.334 52.667 1.73644 9.5 1.0 1.0 5.8 25 3 2 1 26.53 53.061 1.72449 151.6 16.3 15.9 5.8 26 4 2 0 26.614 53.228 1.71945 53.0 5.7 5.6 5.8 27 0 4 1 28.379 56.757 1.62063 222.4 23.9 23.3 5.8 28 4 0 1 28.734 57.468 1.60226 59.1 6.4 6.2 5.8 29 1 4 1 29.065 58.13 1.58557 14.5 1.6 1.5 5.8 30 4 1 1 29.394 58.787 1.56942 24.5 2.6 2.6 5.8 31 3 3 1 29.893 59.786 1.54556 560.5 60.3 58.4 5.8 32 4 2 1 31.32 62.64 1.48182 59.3 6.4 6.1 5.8 33 0 0 2 31.827 63.654 1.46065 327.3 35.2 33.9 5.9 34 2 5 0 32.25 64.5 1.44351 47.5 5.1 4.9 5.9 35 5 2 0 32.682 65.365 1.42649 88.5 9.5 9.1 5.9 36 3 4 1 34.253 68.506 1.36853 69.9 7.5 7.2 5.9 37 4 4 0 34.325 68.651 1.36601 56.5 6.1 5.8 5.9 38 1 5 1 34.693 69.387 1.3533 129.1 13.9 13.2 5.9 39 1 2 2 34.897 69.793 1.34641 38.4 4.1 3.9 5.9 40 2 1 2 34.956 69.913 1.34441 73.7 7.9 7.5 5.9 41 3 5 0 35.38 70.76 1.33036 15.1 1.6 1.5 5.9 42 0 6 0 36.383 72.766 1.29857 23.2 2.5 2.4 6.0 43 2 5 1 36.527 73.055 1.29414 121.6 13.1 12.4 6.0 44 2 2 2 36.726 73.453 1.28811 53.4 5.7 5.4 6.0 45 5 2 1 36.936 73.872 1.28183 187.5 20.2 19.1 6.0 46 1 6 0 36.987 73.973 1.28032 21.8 2.4 2.2 6.0 47 6 0 0 37.083 74.166 1.27747 26.1 2.8 2.7 6.0 48 6 1 0 37.664 75.327 1.26063 36.8 4.0 3.7 6.0 49 1 3 2 37.83 75.661 1.25591 53.1 5.7 5.4 6.0 50 3 1 2 37.984 75.968 1.25158 31.3 3.4 3.2 6.0 51 4 4 1 38.498 76.997 1.23741 80.8 8.7 8.2 6.0 52 3 5 1 39.51 79.02 1.21073 30.9 3.3 3.1 6.0 53 4 5 0 39.578 79.157 1.20898 25.5 2.7 2.6 6.0 54 2 3 2 39.609 79.218 1.2082 36.0 3.9 3.6 6.0 55 3 2 2 39.704 79.408 1.20578 17.1 1.8 1.7 6.0 56 5 4 0 39.749 79.498 1.20464 9.8 1.1 1.0 6.0 57 5 3 1 39.814 79.627 1.20301 12.5 1.3 1.3 6.0 58 0 6 1 40.477 80.954 1.18661 15.0 1.6 1.5 6.1 59 4 0 2 41.536 83.072 1.16165 42.1 4.5 4.2 6.1 60 4 1 2 42.1 84.199 1.14895 13.4 1.4 1.3 6.1 61 6 3 0 42.219 84.439 1.1463 21.0 2.3 2.1 6.1 62 3 3 2 42.531 85.062 1.13949 50.6 5.4 5.0 6.1 63 2 6 1 42.808 85.616 1.13352 23.1 2.5 2.3 6.1 64 4 5 1 43.594 87.187 1.1171 42.2 4.5 4.2 6.2 65 5 4 1 43.762 87.523 1.11367 81.0 8.7 8.0 6.2 66 1 7 0 44.371 88.742 1.1015 19.9 2.1 2.0 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) |