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 *** *********************** DAWSONITE 1 NaAl(OH)(2)CO(3) Orthorhombic I mma Z = 4 R =0.058 NR =406 24 .10 .1996 Ref.Str.: E. Corazza, C. Sabelli, S. Vannucci (1977) * Neues Jb. Miner., Mh., 381-397 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.759 alpha = 90.0 b = 5.585 beta = 90.0 c = 10.425 gamma = 90.0 Unit cell volume (cub. angs.) = 393.53 Molar volume ( cub.cm/mol.) = 59.26 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.5 0.0 Al = 1.00 2 0.25 0.75 0.25 0.0 Na = 1.00 3 0.0 0.25 0.2526 0.0 C = 1.00 4 0.0 0.25 0.1326 0.0 O = 1.00 5 0.0 0.0474 0.3156 0.0 O = 1.00 6 0.1811 0.25 0.525 0.0 O = 1.00 7 0.275 0.25 0.478 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.5 2 2 0.25 0.75 0.25 3 3 0.0 0.25 0.2526 4 4 0.0 0.25 0.1326 5 5 0.0 0.0474 0.3156 6 6 0.1811 0.25 0.525 7 7 0.275 0.25 0.478 8 1 0.5 0.0 0.0 9 2 0.25 0.25 0.75 10 3 0.5 0.75 0.7526 11 4 0.5 0.75 0.6326 12 5 0.5 0.9526 0.8156 13 6 0.3189 0.75 0.025 14 7 0.225 0.75 0.978 15 2 0.75 0.75 0.25 16 6 0.8189 0.25 0.525 17 7 0.725 0.25 0.478 18 2 0.75 0.25 0.75 19 6 0.6811 0.75 0.025 20 7 0.775 0.75 0.978 21 3 0.5 0.25 0.2474 22 4 0.5 0.25 0.3674 23 5 0.5 0.0474 0.1844 24 6 0.6811 0.25 0.975 25 7 0.775 0.25 0.022 26 3 0.0 0.75 0.7474 27 4 0.0 0.75 0.8674 28 5 0.0 0.9526 0.6844 29 6 0.8189 0.75 0.475 30 7 0.725 0.75 0.522 31 6 0.3189 0.25 0.975 32 7 0.225 0.25 0.022 33 6 0.1811 0.75 0.475 34 7 0.275 0.75 0.522 35 1 0.0 0.5 0.5 36 5 0.0 0.4526 0.3156 37 1 0.5 0.5 0.0 38 5 0.5 0.5474 0.8156 39 5 0.5 0.4526 0.1844 40 5 0.0 0.5474 0.6844 X-ray density (g/cm cub.) = 2.43 MU (1/cm) = 50.27 Mass attenuation coefficient (cm**2/g) = 20.691 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al 2.316 6 1.9405 5 1.875 6 1.875 6 1.9405 5 1.875 6 1.875 6 2 Na 2.808 6 2.4661 5 2.3914 6 2.4661 5 2.3914 6 2.4661 5 2.4661 5 3 C 1.872 3 1.251 4 1.3083 5 1.3083 5 4 O 3.264 4 2.2181 5 2.7102 6 2.7102 6 2.2181 5 5 O 3.264 6 2.2181 4 2.7467 6 2.7467 6 2.6493 6 2.6493 6 2.263 5 6 O 3.264 8 2.7467 5 2.4481 6 2.7102 4 2.6493 5 2.8407 6 2.8407 6 2.7467 5 2.6493 5 7 H 1.632 1 0.8018 6 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 0 1 7.806 15.612 0.088 105.47 4 74.8 1523.5 2 0 0 2 8.498 16.996 0.096 88.65 2 5.5 3.4 3 0 1 1 9.002 18.003 0.102 78.76 4 9.9 20.1 4 2 0 0 13.175 26.35 0.148 35.64 2 61.2 172.2 5 1 1 2 13.418 26.836 0.151 34.29 8 21.1 79.1 6 1 0 3 14.433 28.866 0.162 29.37 4 29.9 67.9 7 0 1 3 15.133 30.267 0.169 26.54 4 9.2 5.8 8 2 0 2 15.762 31.524 0.176 24.31 4 11.3 8.1 9 0 2 0 16.012 32.024 0.179 23.5 2 49.1 73.2 10 2 1 1 16.049 32.098 0.179 23.38 8 85.5 883.4 11 0 0 4 17.191 34.381 0.192 20.15 2 102.3 272.3 12 1 2 1 17.906 35.813 0.2 18.43 8 49.5 233.5 13 0 2 2 18.236 36.472 0.203 17.7 4 15.0 10.3 14 1 1 4 20.211 40.423 0.224 14.1 8 19.9 28.9 15 2 1 3 20.277 40.555 0.225 14.0 8 26.1 49.3 16 3 0 1 20.474 40.948 0.227 13.7 4 0.9 0.0 17 2 2 0 20.967 41.933 0.232 12.99 4 98.9 328.0 18 1 2 3 21.825 43.649 0.241 11.87 8 25.8 41.0 19 2 0 4 21.915 43.83 0.242 11.76 4 30.7 28.6 20 1 0 5 22.744 45.488 0.251 10.82 4 91.0 231.4 21 2 2 2 22.777 45.553 0.251 10.78 8 22.7 28.6 22 0 1 5 23.225 46.45 0.256 10.32 4 65.5 114.2 23 3 1 2 23.402 46.803 0.258 10.14 8 1.4 0.1 24 0 2 4 23.846 47.691 0.262 9.72 4 24.6 15.2 25 3 0 3 24.045 48.091 0.264 9.54 4 17.2 7.3 26 0 3 1 24.854 49.708 0.273 8.85 4 36.4 30.3 27 0 0 6 26.316 52.633 0.288 7.77 2 47.8 22.9 28 3 2 1 26.453 52.906 0.289 7.68 8 86.9 299.8 29 1 3 2 26.994 53.988 0.295 7.33 8 40.2 61.2 30 2 1 5 27.096 54.191 0.296 7.27 8 33.3 41.5 31 4 0 0 27.12 54.24 0.296 7.25 2 118.2 130.9 32 2 2 4 27.652 55.304 0.301 6.94 8 83.8 251.8 33 0 3 3 27.995 55.99 0.305 6.75 4 22.2 8.6 34 3 1 4 28.197 56.394 0.307 6.64 8 11.9 4.9 35 1 2 5 28.355 56.71 0.308 6.56 8 37.1 46.6 36 1 1 6 28.559 57.118 0.31 6.45 8 11.0 4.0 37 2 3 1 28.563 57.126 0.31 6.45 8 29.1 28.2 38 4 0 2 28.634 57.267 0.311 6.41 4 31.5 16.4 39 4 1 1 28.813 57.627 0.313 6.32 8 3.7 0.5 40 3 2 3 29.475 58.951 0.319 6.01 8 20.9 13.5 41 2 0 6 29.9 59.8 0.324 5.82 4 63.9 61.4 42 3 0 5 30.223 60.445 0.327 5.68 4 46.7 32.0 43 1 3 4 31.405 62.811 0.338 5.22 8 17.6 8.3 44 2 3 3 31.453 62.907 0.339 5.2 8 10.7 3.1 45 0 2 6 31.476 62.951 0.339 5.19 4 61.6 50.9 46 4 1 3 31.69 63.379 0.341 5.11 8 25.5 17.1 47 1 0 7 31.98 63.96 0.344 5.01 4 14.4 2.7 48 4 2 0 32.196 64.392 0.346 4.94 4 8.4 0.9 49 0 1 7 32.363 64.727 0.347 4.88 4 5.3 0.4 50 4 0 4 32.907 65.814 0.353 4.71 4 45.4 25.1 51 0 4 0 33.482 66.964 0.358 4.54 2 116.7 79.8 52 4 2 2 33.568 67.136 0.359 4.52 8 51.5 61.9 53 0 3 5 33.689 67.379 0.36 4.48 4 36.0 15.0 54 3 3 2 33.828 67.657 0.361 4.45 8 20.6 9.8 55 1 4 1 34.621 69.243 0.369 4.24 8 35.2 27.1 56 2 2 6 34.73 69.461 0.37 4.21 8 38.4 32.0 57 0 4 2 34.829 69.658 0.371 4.19 4 15.9 2.7 58 3 2 5 35.029 70.057 0.373 4.14 8 58.3 72.7 59 5 0 1 35.071 70.142 0.373 4.13 4 51.4 28.1 60 3 1 6 35.211 70.421 0.374 4.09 8 39.3 32.7 61 2 1 7 35.577 71.154 0.378 4.01 8 16.3 5.5 62 0 0 8 36.235 72.471 0.384 3.87 2 55.2 15.2 63 2 4 0 36.649 73.298 0.387 3.79 4 17.6 3.0 64 1 2 7 36.666 73.332 0.388 3.78 8 30.8 18.5 65 2 3 5 36.848 73.696 0.389 3.75 8 40.1 31.1 66 4 1 5 37.067 74.135 0.391 3.71 8 25.5 12.4 67 5 1 2 37.201 74.401 0.392 3.68 8 13.5 3.5 68 1 4 3 37.255 74.511 0.393 3.67 8 38.2 27.7 69 4 2 4 37.539 75.077 0.396 3.62 8 10.3 2.0 70 5 0 3 37.692 75.384 0.397 3.6 4 31.5 9.2 71 3 3 4 37.787 75.574 0.398 3.58 8 35.2 23.0 72 2 4 2 37.947 75.893 0.399 3.55 8 18.8 6.5 73 1 3 6 38.099 76.199 0.401 3.53 8 7.8 1.1 74 1 1 8 38.14 76.28 0.401 3.52 8 14.4 3.8 75 3 0 7 38.316 76.632 0.402 3.49 4 0.4 0.0 76 4 3 1 38.32 76.639 0.402 3.49 8 22.1 8.8 77 0 4 4 38.745 77.49 0.406 3.43 4 65.7 38.2 78 2 0 8 39.311 78.621 0.411 3.35 4 4.5 0.2 79 4 0 6 39.485 78.97 0.413 3.32 4 18.4 2.9 80 5 2 1 39.596 79.192 0.414 3.31 8 24.6 10.3 81 0 2 8 40.715 81.43 0.423 3.17 4 38.9 12.4 82 3 4 1 40.785 81.57 0.424 3.16 8 1.5 0.0 83 4 3 3 40.868 81.736 0.425 3.15 8 28.4 13.2 84 5 1 4 41.038 82.075 0.426 3.13 8 16.6 4.4 85 0 3 7 41.479 82.959 0.43 3.09 4 27.5 6.0 86 2 4 4 41.764 83.529 0.432 3.06 8 11.2 2.0 87 5 2 3 42.125 84.251 0.435 3.03 8 15.2 3.6 88 1 4 5 42.35 84.701 0.437 3.01 8 46.3 33.4 89 1 0 9 42.43 84.859 0.438 3.0 4 13.0 1.3 90 3 2 7 42.734 85.467 0.44 2.97 8 41.6 26.6 91 5 0 5 42.773 85.547 0.441 2.97 4 64.1 31.5 92 0 1 9 42.777 85.553 0.441 2.97 4 28.8 6.4 93 6 0 0 43.14 86.28 0.444 2.94 2 63.8 15.5 94 3 4 3 43.301 86.603 0.445 2.93 8 8.6 1.1 95 2 2 8 43.707 87.414 0.449 2.9 8 15.8 3.8 96 4 2 6 43.878 87.757 0.45 2.89 8 65.3 63.7 97 0 5 1 43.911 87.823 0.45 2.89 4 11.6 1.0 98 3 3 6 44.119 88.238 0.452 2.88 8 17.6 4.6 99 3 1 8 44.158 88.317 0.452 2.87 8 16.0 3.8 100 6 0 2 44.392 88.785 0.454 2.86 4 39.4 11.5 101 2 3 7 44.465 88.929 0.455 2.86 8 36.1 19.2 102 6 1 1 44.544 89.088 0.455 2.85 8 37.5 20.7 103 4 1 7 44.675 89.351 0.456 2.85 8 17.6 4.6 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 0 1 7.806 15.612 5.67132 1523.5 100.0 100.0 5.6 2 0 1 1 9.002 18.003 4.92303 20.1 1.3 1.3 5.6 3 2 0 0 13.175 26.35 3.3795 172.2 11.3 11.2 5.6 4 1 1 2 13.418 26.836 3.31946 79.1 5.2 5.2 5.6 5 1 0 3 14.433 28.866 3.09047 67.9 4.5 4.4 5.6 6 0 2 0 16.012 32.024 2.7925 73.2 4.8 4.7 5.6 7 2 1 1 16.049 32.098 2.78619 883.4 58.0 57.3 5.6 8 0 0 4 17.191 34.381 2.60625 272.3 17.9 17.6 5.7 9 1 2 1 17.906 35.813 2.50527 233.5 15.3 15.1 5.7 10 1 1 4 20.211 40.423 2.22956 28.9 1.9 1.9 5.7 11 2 1 3 20.277 40.555 2.22261 49.3 3.2 3.2 5.7 12 2 2 0 20.967 41.933 2.15268 328.0 21.5 21.1 5.7 13 1 2 3 21.825 43.649 2.07195 41.0 2.7 2.6 5.7 14 2 0 4 21.915 43.83 2.06382 28.6 1.9 1.8 5.7 15 1 0 5 22.744 45.488 1.99236 231.4 15.2 14.8 5.7 16 2 2 2 22.777 45.553 1.98968 28.6 1.9 1.8 5.7 17 0 1 5 23.225 46.45 1.95332 114.2 7.5 7.3 5.7 18 0 3 1 24.854 49.708 1.83267 30.3 2.0 1.9 5.7 19 0 0 6 26.316 52.633 1.7375 22.9 1.5 1.5 5.8 20 3 2 1 26.453 52.906 1.72917 299.8 19.7 19.0 5.8 21 1 3 2 26.994 53.988 1.69704 61.2 4.0 3.9 5.8 22 4 0 0 27.12 54.24 1.68975 172.4 11.3 10.9 5.8 23 2 2 4 27.652 55.304 1.65973 251.8 16.5 15.9 5.8 24 1 2 5 28.355 56.71 1.62188 46.6 3.1 2.9 5.8 25 2 3 1 28.563 57.126 1.61103 32.3 2.1 2.0 5.8 26 4 0 2 28.634 57.267 1.6074 16.4 1.1 1.0 5.8 27 2 0 6 29.9 59.8 1.54524 61.4 4.0 3.9 5.8 28 3 0 5 30.223 60.445 1.53027 32.0 2.1 2.0 5.8 29 0 2 6 31.476 62.951 1.47525 54.0 3.5 3.4 5.9 30 4 1 3 31.69 63.379 1.46631 17.1 1.1 1.1 5.9 31 4 0 4 32.907 65.814 1.41783 25.1 1.6 1.6 5.9 32 0 4 0 33.482 66.964 1.39625 79.8 5.2 5.0 5.9 33 4 2 2 33.568 67.136 1.3931 61.9 4.1 3.8 5.9 34 1 4 1 34.621 69.243 1.35577 27.1 1.8 1.7 5.9 35 2 2 6 34.73 69.461 1.35204 32.0 2.1 2.0 5.9 36 3 2 5 35.029 70.057 1.34198 72.7 4.8 4.5 5.9 37 5 0 1 35.071 70.142 1.34058 28.1 1.8 1.7 5.9 38 3 1 6 35.211 70.421 1.33594 32.7 2.1 2.0 5.9 39 0 0 8 36.235 72.471 1.30312 15.2 1.0 0.9 5.9 40 1 2 7 36.666 73.332 1.28993 21.5 1.4 1.3 6.0 41 2 3 5 36.848 73.696 1.28446 31.1 2.0 1.9 6.0 42 1 4 3 37.255 74.511 1.27242 27.7 1.8 1.7 6.0 43 3 3 4 37.787 75.574 1.25713 23.0 1.5 1.4 6.0 44 0 4 4 38.745 77.49 1.23076 38.2 2.5 2.3 6.0 45 1 4 5 42.35 84.701 1.14342 33.4 2.2 2.0 6.1 46 3 2 7 42.734 85.467 1.13512 26.6 1.7 1.6 6.1 47 5 0 5 42.773 85.547 1.13426 37.9 2.5 2.3 6.1 48 6 0 0 43.14 86.28 1.1265 15.5 1.0 0.9 6.1 49 4 2 6 43.878 87.757 1.11131 63.7 4.2 3.8 6.2 50 2 3 7 44.465 88.929 1.09966 19.2 1.3 1.1 6.2 51 6 1 1 44.544 89.088 1.09812 20.7 1.4 1.2 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) |