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 *** *********************** MOGANITE 3, beta, at 1354'C SiO(2) Orthorhombic * Imcb Z = 12 *Imcb 1 .8 .1903 Ref.Str.: P.J. Heaney, J.E. Post (2001) * Amer. Mineral., 86, 1358-1366 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.8159 alpha = 90.0 b = 4.9371 beta = 90.0 c = 10.7605 gamma = 90.0 Unit cell volume (cub. angs.) = 468.35 Molar volume ( cub.cm/mol.) = 23.51 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.25 0.0 0.0 0.0 Si = 1.00 2 0.0 0.2255 0.1701 0.0 Si = 1.00 3 0.0 0.0416 0.2878 0.0 O = 1.00 4 0.1471 0.2007 0.0824 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.25 0.0 0.0 2 2 0.0 0.2255 0.1701 3 3 0.0 0.0416 0.2878 4 4 0.1471 0.2007 0.0824 5 1 0.75 0.5 0.5 6 2 0.5 0.7255 0.6701 7 3 0.5 0.5416 0.7878 8 4 0.6471 0.7007 0.5824 9 1 0.75 0.0 0.0 10 4 0.8529 0.2007 0.0824 11 1 0.25 0.5 0.5 12 4 0.3529 0.7007 0.5824 13 2 0.0 0.7255 0.3299 14 3 0.0 0.5416 0.2122 15 4 0.1471 0.7007 0.4176 16 2 0.5 0.2255 0.8299 17 3 0.5 0.0416 0.7122 18 4 0.6471 0.2007 0.9176 19 4 0.8529 0.7007 0.4176 20 4 0.3529 0.2007 0.9176 21 2 0.0 0.2745 0.6701 22 3 0.0 0.4584 0.7878 23 4 0.1471 0.2993 0.5824 24 2 0.5 0.7745 0.1701 25 3 0.5 0.9584 0.2878 26 4 0.6471 0.7993 0.0824 27 4 0.8529 0.2993 0.5824 28 4 0.3529 0.7993 0.0824 29 2 0.0 0.7745 0.8299 30 3 0.0 0.9584 0.7122 31 4 0.1471 0.7993 0.9176 32 2 0.5 0.2745 0.3299 33 3 0.5 0.4584 0.2122 34 4 0.6471 0.2993 0.4176 35 4 0.8529 0.7993 0.9176 36 4 0.3529 0.2993 0.4176 X-ray density (g/cm cub.) = 2.56 MU (1/cm) = 88.041 Mass attenuation coefficient (cm**2/g) = 34.452 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si 2.1 4 1.6096 4 1.6096 4 1.6096 4 1.6096 4 2 Si 2.1 4 1.5583 3 1.6085 4 1.6085 4 1.625 3 3 O 3.264 6 2.6803 4 2.6803 4 2.5991 3 2.5991 3 2.5427 4 2.5427 4 4 O 3.264 6 2.6803 3 2.5936 4 2.5427 3 2.537 4 2.6868 4 2.6593 4 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 8.231 16.462 0.093 94.63 2 4.0 1.4 2 0 1 1 9.884 19.768 0.111 64.96 4 72.6 625.0 3 2 0 0 10.064 20.128 0.113 62.58 2 73.7 309.9 4 2 0 2 13.056 26.112 0.147 36.33 4 153.7 1564.6 5 1 1 2 13.242 26.485 0.149 35.26 8 119.2 1828.3 6 2 1 1 14.179 28.358 0.159 30.5 8 55.8 346.7 7 0 1 3 15.393 30.787 0.172 25.58 4 60.7 172.0 8 0 0 4 16.639 33.277 0.186 21.63 2 11.6 2.7 9 0 2 0 18.182 36.364 0.203 17.82 2 70.1 79.9 10 2 1 3 18.53 37.06 0.206 17.09 8 23.3 33.9 11 1 2 1 19.381 38.762 0.215 15.48 8 56.5 180.5 12 2 0 4 19.6 39.2 0.218 15.1 4 34.8 33.3 13 3 1 2 19.692 39.384 0.219 14.94 8 6.5 2.3 14 1 1 4 19.73 39.46 0.219 14.88 8 16.6 15.0 15 0 2 2 20.079 40.158 0.223 14.31 4 9.4 2.3 16 4 0 0 20.456 40.913 0.227 13.73 2 84.4 89.2 17 2 2 0 20.955 41.91 0.232 13.01 4 55.1 72.1 18 4 0 2 22.19 44.38 0.245 11.44 4 72.0 108.2 19 2 2 2 22.658 45.316 0.25 10.91 8 20.2 16.3 20 1 2 3 22.876 45.752 0.252 10.68 8 11.0 4.7 21 4 1 1 22.916 45.831 0.253 10.64 8 15.6 9.4 22 0 1 5 22.982 45.965 0.253 10.57 4 11.5 2.6 23 3 2 1 24.441 48.883 0.269 9.19 8 17.0 9.7 24 3 1 4 24.732 49.464 0.272 8.95 8 112.2 410.8 25 0 2 4 25.056 50.112 0.275 8.69 4 109.7 190.5 26 2 1 5 25.326 50.652 0.278 8.48 8 55.5 95.2 27 0 0 6 25.436 50.872 0.279 8.39 2 28.3 6.2 28 4 1 3 26.032 52.064 0.285 7.96 8 45.7 60.7 29 4 0 4 26.86 53.72 0.293 7.41 4 52.5 37.3 30 2 2 4 27.267 54.534 0.297 7.16 8 3.1 0.3 31 3 2 3 27.429 54.857 0.299 7.07 8 49.9 64.1 32 2 0 6 27.626 55.251 0.301 6.95 4 46.7 27.6 33 1 1 6 27.726 55.452 0.302 6.9 8 1.6 0.1 34 4 2 0 27.939 55.877 0.304 6.78 4 42.9 22.8 35 0 3 1 28.262 56.523 0.307 6.6 4 31.2 11.7 36 1 2 5 28.869 57.739 0.313 6.29 8 1.3 0.0 37 5 1 2 29.044 58.088 0.315 6.21 8 47.1 50.2 38 4 2 2 29.335 58.669 0.318 6.07 8 65.1 93.8 39 1 3 2 29.815 59.63 0.323 5.85 8 78.9 132.8 40 2 3 1 30.312 60.625 0.328 5.64 8 40.3 33.4 41 0 3 3 30.996 61.991 0.334 5.37 4 74.3 54.0 42 4 1 5 31.602 63.204 0.34 5.14 8 24.8 11.5 43 6 0 0 31.617 63.235 0.34 5.14 2 104.6 51.3 44 0 1 7 31.656 63.312 0.341 5.13 4 48.1 21.6 45 3 1 6 31.79 63.58 0.342 5.08 8 1.0 0.0 46 0 2 6 32.065 64.131 0.345 4.98 4 14.7 2.0 47 5 2 1 32.794 65.587 0.352 4.75 8 29.1 14.7 48 3 2 5 32.846 65.692 0.352 4.73 8 26.3 11.9 49 6 0 2 32.918 65.836 0.353 4.71 4 69.6 41.6 50 2 3 3 32.944 65.887 0.353 4.7 8 9.7 1.6 51 5 1 4 33.035 66.069 0.354 4.67 8 55.1 51.8 52 4 2 4 33.305 66.61 0.356 4.59 8 52.6 46.4 53 6 1 1 33.479 66.958 0.358 4.54 8 22.3 8.2 54 2 1 7 33.583 67.166 0.359 4.51 8 2.6 0.1 55 4 0 6 33.624 67.247 0.359 4.5 4 136.6 153.2 56 3 3 2 33.727 67.453 0.36 4.47 8 30.0 14.7 57 1 3 4 33.753 67.505 0.361 4.47 8 49.4 39.7 58 2 2 6 33.98 67.961 0.363 4.4 8 106.1 180.9 59 0 0 8 34.937 69.874 0.372 4.16 2 46.0 8.0 60 5 2 3 35.326 70.651 0.375 4.07 8 13.9 2.9 61 6 1 3 35.988 71.976 0.381 3.92 8 23.5 7.9 62 4 3 1 36.052 72.103 0.382 3.91 8 43.6 27.1 63 0 3 5 36.102 72.204 0.382 3.9 4 32.7 7.6 64 1 2 7 36.636 73.273 0.387 3.79 8 10.1 1.4 65 6 0 4 36.68 73.36 0.388 3.78 4 59.3 24.2 66 2 0 8 36.78 73.56 0.389 3.76 4 69.9 33.5 67 1 1 8 36.866 73.731 0.389 3.75 8 27.7 10.5 68 3 3 4 37.451 74.903 0.395 3.64 8 87.4 101.3 69 6 2 0 37.595 75.191 0.396 3.61 4 95.6 60.2 70 2 3 5 37.922 75.844 0.399 3.56 8 70.9 65.3 71 4 3 3 38.489 76.979 0.404 3.47 8 67.9 58.3 72 0 4 0 38.614 77.229 0.405 3.45 2 105.9 35.3 73 6 2 2 38.804 77.607 0.407 3.42 8 32.6 13.2 74 4 1 7 39.09 78.18 0.409 3.38 8 66.7 54.8 75 5 1 6 39.212 78.425 0.41 3.36 8 1.3 0.0 76 1 4 1 39.362 78.723 0.412 3.34 8 23.2 6.6 77 4 2 6 39.465 78.929 0.413 3.32 8 61.8 46.3 78 0 4 2 39.813 79.626 0.416 3.28 4 0.9 0.0 79 1 3 6 39.884 79.768 0.416 3.27 8 23.7 6.7 80 5 2 5 40.183 80.367 0.419 3.23 8 11.2 1.5 81 3 2 7 40.232 80.464 0.419 3.23 8 29.2 10.0 82 7 1 2 40.334 80.667 0.42 3.21 8 83.1 80.9 83 2 4 0 40.397 80.794 0.421 3.21 4 25.9 3.9 84 3 1 8 40.455 80.91 0.421 3.2 8 84.2 82.8 85 0 2 8 40.705 81.41 0.423 3.17 4 78.1 35.3 86 6 1 5 40.819 81.637 0.424 3.16 8 53.0 32.4 87 5 3 2 41.001 82.002 0.426 3.14 8 48.8 27.3 88 0 1 9 41.52 83.04 0.43 3.08 4 1.0 0.0 89 2 4 2 41.583 83.166 0.431 3.08 8 65.9 48.8 90 1 4 3 41.74 83.48 0.432 3.06 8 38.1 16.2 91 4 0 8 42.136 84.272 0.435 3.03 4 5.2 0.1 92 6 2 4 42.371 84.743 0.437 3.01 8 18.5 3.7 93 2 2 8 42.468 84.935 0.438 3.0 8 5.2 0.3 94 6 0 6 42.666 85.332 0.44 2.98 4 7.9 0.3 95 3 4 1 42.895 85.791 0.442 2.96 8 8.9 0.9 96 4 3 5 43.242 86.483 0.445 2.94 8 26.1 7.3 97 2 1 9 43.277 86.554 0.445 2.93 8 54.1 31.3 98 0 3 7 43.29 86.579 0.445 2.93 4 65.1 22.7 99 0 4 4 43.364 86.728 0.446 2.93 4 8.2 0.4 100 3 3 6 43.41 86.819 0.446 2.92 8 20.8 4.6 101 7 2 1 43.657 87.314 0.448 2.91 8 37.5 14.9 102 7 1 4 43.877 87.754 0.45 2.89 8 10.3 1.1 103 8 0 0 44.346 88.692 0.454 2.86 2 123.5 39.8 104 5 3 4 44.537 89.074 0.455 2.85 8 59.2 36.4 105 6 3 1 44.945 89.889 0.459 2.83 8 64.6 43.1 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 1 1 9.884 19.768 4.48732 625.0 34.2 34.4 5.6 2 2 0 0 10.064 20.128 4.40795 309.9 17.0 17.0 5.6 3 2 0 2 13.056 26.112 3.40972 1564.6 85.6 85.6 5.6 4 1 1 2 13.242 26.485 3.36264 1828.3 100.0 100.0 5.6 5 2 1 1 14.179 28.358 3.14458 346.7 19.0 18.9 5.6 6 0 1 3 15.393 30.787 2.90186 172.0 9.4 9.4 5.6 7 0 2 0 18.182 36.364 2.46855 79.9 4.4 4.3 5.7 8 2 1 3 18.53 37.06 2.42378 33.9 1.9 1.8 5.7 9 1 2 1 19.381 38.762 2.32115 180.5 9.9 9.8 5.7 10 2 0 4 19.6 39.2 2.29627 33.3 1.8 1.8 5.7 11 4 0 0 20.456 40.913 2.20398 89.2 4.9 4.8 5.7 12 2 2 0 20.955 41.91 2.1538 72.1 3.9 3.9 5.7 13 4 0 2 22.19 44.38 2.03949 108.2 5.9 5.8 5.7 14 3 1 4 24.732 49.464 1.84112 410.8 22.5 22.0 5.7 15 0 2 4 25.056 50.112 1.81883 190.5 10.4 10.2 5.7 16 2 1 5 25.326 50.652 1.8007 95.2 5.2 5.1 5.8 17 4 1 3 26.032 52.064 1.75514 60.7 3.3 3.2 5.8 18 4 0 4 26.86 53.72 1.70486 37.3 2.0 2.0 5.8 19 3 2 3 27.429 54.857 1.67218 64.1 3.5 3.4 5.8 20 2 0 6 27.626 55.251 1.66119 27.6 1.5 1.5 5.8 21 4 2 0 27.939 55.877 1.64406 22.8 1.2 1.2 5.8 22 5 1 2 29.044 58.088 1.58662 50.2 2.7 2.7 5.8 23 4 2 2 29.335 58.669 1.57229 93.8 5.1 5.0 5.8 24 1 3 2 29.815 59.63 1.54924 132.8 7.3 7.0 5.8 25 2 3 1 30.312 60.625 1.52617 33.4 1.8 1.8 5.8 26 0 3 3 30.996 61.991 1.49577 54.0 3.0 2.8 5.8 27 6 0 0 31.617 63.235 1.46932 62.8 3.4 3.3 5.9 28 0 1 7 31.656 63.312 1.46772 21.6 1.2 1.1 5.9 29 6 0 2 32.918 65.836 1.41741 43.2 2.4 2.3 5.9 30 5 1 4 33.035 66.069 1.41298 51.8 2.8 2.7 5.9 31 4 2 4 33.305 66.61 1.40282 46.4 2.5 2.4 5.9 32 4 0 6 33.624 67.247 1.39107 153.2 8.4 8.0 5.9 33 1 3 4 33.753 67.505 1.38638 54.3 3.0 2.8 5.9 34 2 2 6 33.98 67.961 1.37819 180.9 9.9 9.4 5.9 35 4 3 1 36.052 72.103 1.30886 27.1 1.5 1.4 5.9 36 6 0 4 36.68 73.36 1.28951 24.2 1.3 1.3 6.0 37 2 0 8 36.78 73.56 1.2865 33.5 1.8 1.7 6.0 38 3 3 4 37.451 74.903 1.26672 101.3 5.5 5.2 6.0 39 6 2 0 37.595 75.191 1.26259 60.2 3.3 3.1 6.0 40 2 3 5 37.922 75.844 1.25332 65.3 3.6 3.3 6.0 41 4 3 3 38.489 76.979 1.23766 58.3 3.2 3.0 6.0 42 0 4 0 38.614 77.229 1.23427 35.3 1.9 1.8 6.0 43 4 1 7 39.09 78.18 1.22162 54.8 3.0 2.8 6.0 44 4 2 6 39.465 78.929 1.21189 46.3 2.5 2.4 6.0 45 7 1 2 40.334 80.667 1.19011 80.9 4.4 4.1 6.1 46 3 1 8 40.455 80.91 1.18715 82.8 4.5 4.2 6.1 47 0 2 8 40.705 81.41 1.18111 35.3 1.9 1.8 6.1 48 6 1 5 40.819 81.637 1.1784 32.4 1.8 1.6 6.1 49 5 3 2 41.001 82.002 1.17408 27.3 1.5 1.4 6.1 50 2 4 2 41.583 83.166 1.16058 48.8 2.7 2.5 6.1 51 2 1 9 43.277 86.554 1.12363 54.0 3.0 2.7 6.1 52 8 0 0 44.346 88.692 1.10199 39.8 2.2 2.0 6.2 53 5 3 4 44.537 89.074 1.09825 36.4 2.0 1.8 6.2 54 6 3 1 44.945 89.889 1.0904 43.1 2.4 2.1 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) |