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 *** *********************** BERYL 11, anhydrous, t-beryl, s-beryl Al(1.9)Cr(0.1)[Be(3)Si(6)]O(18) Hexagonal P 6/mcc Z = 2 R =0.043 12 .10 .1989 Ref.Str.: G.V.Gibbs, D.W.Breck, E.P.Meagher (1968) * Lithos, 1, 275-285 Reserv: Emerald. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.219 alpha = 90.0 b = 9.219 beta = 90.0 c = 9.198 gamma = 120.0 Unit cell volume (cub. angs.) = 677.0 Molar volume ( cub.cm/mol.) = 203.89 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.5 0.0 0.25 0.0 Be = 1.00 2 0.3333 0.6667 0.25 0.0 Al = 0.9 , Cr = 0.1 3 0.3875 0.116 0.0 0.0 Si = 1.00 4 0.312 0.2373 0.0 0.0 O = 1.00 5 0.4993 0.1456 0.145 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.5 0.0 0.25 2 2 0.3333 0.6667 0.25 3 3 0.3875 0.116 0.0 4 4 0.312 0.2373 0.0 5 5 0.4993 0.1456 0.145 6 1 0.0 0.5 0.25 7 1 0.5 0.5 0.25 8 3 0.884 0.2715 0.0 9 3 0.7285 0.6125 0.0 10 4 0.7627 0.0747 0.0 11 4 0.9253 0.688 0.0 12 5 0.8544 0.3537 0.145 13 5 0.6463 0.5007 0.145 14 2 0.6667 0.3333 0.25 15 3 0.6125 0.884 0.0 16 4 0.688 0.7627 0.0 17 5 0.5007 0.8544 0.145 18 3 0.116 0.7285 0.0 19 3 0.2715 0.3875 0.0 20 4 0.2373 0.9253 0.0 21 4 0.0747 0.312 0.0 22 5 0.1456 0.6463 0.145 23 5 0.3537 0.4993 0.145 24 1 0.5 0.5 0.75 25 2 0.3333 0.6667 0.75 26 3 0.3875 0.2715 0.5 27 4 0.312 0.0747 0.5 28 5 0.4993 0.3537 0.645 29 1 0.0 0.5 0.75 30 1 0.5 0.0 0.75 31 3 0.884 0.6125 0.5 32 3 0.7285 0.116 0.5 33 4 0.7627 0.688 0.5 34 4 0.9253 0.2373 0.5 35 5 0.8544 0.5007 0.645 36 5 0.6463 0.1456 0.645 37 2 0.6667 0.3333 0.75 38 3 0.6125 0.7285 0.5 39 4 0.688 0.9253 0.5 40 5 0.5007 0.6463 0.645 41 3 0.116 0.3875 0.5 42 3 0.2715 0.884 0.5 43 4 0.2373 0.312 0.5 44 4 0.0747 0.7627 0.5 45 5 0.1456 0.4993 0.645 46 5 0.3537 0.8544 0.645 47 5 0.4993 0.1456 0.855 48 5 0.8544 0.3537 0.855 49 5 0.6463 0.5007 0.855 50 5 0.5007 0.8544 0.855 51 5 0.1456 0.6463 0.855 52 5 0.3537 0.4993 0.855 53 5 0.4993 0.3537 0.355 54 5 0.8544 0.5007 0.355 55 5 0.6463 0.1456 0.355 56 5 0.5007 0.6463 0.355 57 5 0.1456 0.4993 0.355 58 5 0.3537 0.8544 0.355 X-ray density (g/cm cub.) = 2.66 MU (1/cm) = 91.353 Mass attenuation coefficient (cm**2/g) = 34.338 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Be 2.04 4 1.6563 5 1.6563 5 1.6563 5 1.6563 5 2 Al ,Cr 2.628 6 1.9075 5 1.9075 5 1.9075 5 1.9075 5 1.9075 5 1.9074 5 3 Si 2.1 4 1.5853 4 1.6231 5 1.6042 4 1.6231 5 4 O 3.264 8 2.6334 5 3.1129 5 2.6012 4 2.6014 4 2.6139 5 2.6334 5 3.1129 5 2.6139 5 5 O 3.264 10 2.6334 4 3.1129 4 2.849 5 2.849 5 2.691 5 2.6138 4 2.6674 5 2.7224 5 2.3596 5 3.0227 5 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 0 5.536 11.073 0.063 211.89 6 85.3 2019.9 2 1 1 0 9.62 19.239 0.108 68.7 6 24.4 53.5 3 0 0 2 9.642 19.284 0.109 68.37 2 122.3 446.3 4 2 0 0 11.125 22.251 0.125 50.82 6 43.7 127.3 5 1 0 2 11.145 22.29 0.125 50.64 12 52.2 361.7 6 1 1 2 13.686 27.371 0.154 32.89 12 116.6 1170.3 7 2 1 0 14.789 29.578 0.166 27.88 12 24.5 43.8 8 2 0 2 14.804 29.608 0.166 27.82 12 55.4 223.2 9 2 1 1 15.584 31.167 0.174 24.92 24 92.4 1114.1 10 3 0 0 16.824 33.649 0.188 21.11 6 24.5 16.6 11 2 1 2 17.776 35.553 0.198 18.72 24 56.9 317.4 12 2 2 0 19.525 39.05 0.217 15.23 6 11.0 2.4 13 3 0 2 19.536 39.073 0.217 15.21 12 6.0 1.4 14 0 0 4 19.571 39.142 0.217 15.15 2 118.6 92.9 15 3 1 0 20.357 40.713 0.226 13.88 12 25.1 22.9 16 1 0 4 20.401 40.803 0.226 13.81 12 19.8 14.2 17 3 1 1 20.965 41.93 0.232 12.99 24 37.4 95.3 18 2 1 3 20.987 41.974 0.232 12.96 24 15.3 15.9 19 2 2 2 21.952 43.904 0.243 11.72 12 17.9 9.8 20 1 1 4 21.984 43.968 0.243 11.68 12 33.9 35.2 21 4 0 0 22.701 45.401 0.251 10.87 6 62.4 55.3 22 3 1 2 22.711 45.422 0.251 10.86 24 26.2 39.1 23 2 0 4 22.742 45.484 0.251 10.82 12 71.0 142.8 24 3 2 0 24.869 49.738 0.273 8.84 12 50.3 58.6 25 4 0 2 24.878 49.757 0.273 8.83 12 11.5 3.0 26 2 1 4 24.907 49.814 0.273 8.8 24 1.3 0.1 27 3 2 1 25.391 50.783 0.278 8.43 24 11.8 6.1 28 3 1 3 25.41 50.821 0.279 8.41 24 53.8 127.7 29 4 1 0 26.239 52.479 0.287 7.82 12 72.5 107.7 30 3 0 4 26.276 52.553 0.287 7.79 12 88.7 160.4 31 4 1 1 26.743 53.485 0.292 7.49 24 51.4 103.6 32 3 2 2 26.915 53.83 0.294 7.38 24 17.8 12.3 33 4 1 2 28.215 56.43 0.307 6.63 24 29.0 29.1 34 2 2 4 28.242 56.483 0.307 6.62 12 99.3 170.9 35 5 0 0 28.842 57.684 0.313 6.31 6 92.0 69.9 36 3 1 4 28.877 57.753 0.313 6.29 24 35.0 40.3 37 3 2 3 29.332 58.664 0.318 6.07 24 48.8 75.7 38 2 1 5 29.366 58.733 0.318 6.06 24 32.7 33.9 39 3 3 0 30.087 60.175 0.325 5.74 6 40.4 12.2 40 0 0 6 30.163 60.327 0.326 5.7 2 163.3 66.4 41 4 1 3 30.565 61.13 0.33 5.54 24 82.6 198.0 42 4 2 0 30.699 61.397 0.331 5.48 12 31.7 14.4 43 5 0 2 30.707 61.414 0.331 5.48 12 9.8 1.4 44 4 0 4 30.732 61.464 0.332 5.47 12 12.6 2.3 45 1 0 6 30.773 61.547 0.332 5.46 12 3.5 0.2 46 4 2 1 31.154 62.308 0.336 5.31 24 20.7 11.9 47 3 3 2 31.908 63.816 0.343 5.04 12 71.4 67.2 48 1 1 6 31.973 63.947 0.344 5.02 12 73.3 70.5 49 5 1 0 32.491 64.983 0.349 4.84 12 12.9 2.1 50 4 2 2 32.5 64.999 0.349 4.84 24 59.5 89.7 51 3 2 4 32.524 65.048 0.349 4.83 24 59.6 89.8 52 2 0 6 32.564 65.128 0.349 4.82 12 21.9 6.1 53 5 1 1 32.933 65.867 0.353 4.7 24 12.5 3.8 54 3 1 5 32.981 65.963 0.353 4.69 24 14.6 5.2 55 4 1 4 33.689 67.379 0.36 4.48 24 16.8 6.6 56 5 1 2 34.241 68.483 0.365 4.33 24 50.2 57.2 57 2 1 6 34.304 68.608 0.366 4.32 24 52.3 61.9 58 4 2 3 34.68 69.36 0.369 4.22 24 17.8 7.0 59 6 0 0 35.372 70.743 0.376 4.06 6 43.6 10.1 60 3 0 6 35.441 70.882 0.376 4.04 12 24.3 6.3 61 4 3 0 35.935 71.869 0.381 3.93 12 15.8 2.6 62 5 0 4 35.965 71.931 0.381 3.93 12 29.1 8.7 63 4 3 1 36.356 72.713 0.385 3.85 24 7.8 1.2 64 5 1 3 36.372 72.743 0.385 3.84 24 16.5 5.5 65 3 2 5 36.402 72.805 0.385 3.84 24 26.1 13.7 66 5 2 0 37.05 74.1 0.391 3.71 12 76.3 56.5 67 6 0 2 37.058 74.115 0.391 3.71 12 113.7 125.5 68 3 3 4 37.081 74.161 0.391 3.7 12 0.2 0.0 69 2 2 6 37.119 74.237 0.392 3.7 12 50.7 24.9 70 5 2 1 37.467 74.934 0.395 3.63 24 74.8 106.4 71 4 1 5 37.512 75.025 0.395 3.63 24 59.3 66.7 72 4 3 2 37.611 75.221 0.396 3.61 24 6.6 0.8 73 4 2 4 37.633 75.267 0.396 3.61 24 50.2 47.5 74 3 1 6 37.671 75.342 0.397 3.6 24 38.9 28.6 75 5 2 2 38.709 77.417 0.406 3.43 24 13.4 3.2 76 6 1 0 39.246 78.493 0.411 3.35 12 52.3 24.0 77 5 1 4 39.276 78.553 0.411 3.35 24 22.2 8.6 78 4 0 6 39.314 78.627 0.411 3.35 12 29.8 7.8 79 6 1 1 39.656 79.312 0.414 3.3 24 8.8 1.3 80 4 3 3 39.671 79.342 0.414 3.3 24 77.6 104.0 81 2 1 7 39.745 79.49 0.415 3.29 24 73.5 93.0 82 5 2 3 40.753 81.505 0.424 3.17 24 32.5 17.5 83 6 1 2 40.878 81.756 0.425 3.15 24 3.3 0.2 84 3 2 6 40.937 81.874 0.425 3.14 24 8.3 1.1 85 4 2 5 41.321 82.641 0.429 3.1 24 15.8 4.0 86 4 4 0 41.946 83.892 0.434 3.04 6 14.8 0.9 87 6 0 4 41.975 83.951 0.434 3.04 12 65.1 33.7 88 4 1 6 42.012 84.024 0.434 3.04 24 3.0 0.1 89 0 0 8 42.064 84.127 0.435 3.03 2 192.0 48.8 90 5 3 0 42.482 84.963 0.438 3.0 12 25.0 4.9 91 7 0 0 42.482 84.963 0.438 3.0 6 24.1 2.3 92 4 3 4 42.511 85.022 0.439 2.99 24 52.1 42.6 93 1 0 8 42.599 85.198 0.439 2.99 12 26.5 5.5 94 5 3 1 42.885 85.77 0.442 2.96 24 18.4 5.2 95 6 1 3 42.9 85.799 0.442 2.96 24 5.1 0.4 96 5 1 5 42.929 85.858 0.442 2.96 24 1.2 0.0 97 3 1 7 42.973 85.946 0.442 2.96 24 23.1 8.2 98 4 4 2 43.558 87.117 0.447 2.91 12 53.6 21.9 99 5 2 4 43.58 87.161 0.447 2.91 24 58.4 52.0 100 1 1 8 43.668 87.336 0.448 2.91 12 12.6 1.2 101 6 2 0 44.085 88.17 0.452 2.88 12 0.3 0.0 102 5 3 2 44.092 88.184 0.452 2.88 24 21.8 7.1 103 7 0 2 44.092 88.184 0.452 2.88 12 36.7 10.1 104 5 0 6 44.151 88.301 0.452 2.88 12 27.6 5.7 105 2 0 8 44.202 88.404 0.453 2.87 12 30.8 7.1 106 6 2 1 44.487 88.973 0.455 2.86 24 15.1 3.4 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 0 5.536 11.073 7.98389 2019.9 100.0 100.0 5.6 2 0 0 2 9.642 19.284 4.599 499.8 24.7 24.6 5.6 3 1 0 2 11.145 22.29 3.98512 488.9 24.2 24.0 5.6 4 1 1 2 13.686 27.371 3.25569 1170.3 57.9 57.3 5.6 5 2 0 2 14.804 29.608 3.01467 267.0 13.2 13.1 5.6 6 2 1 1 15.584 31.167 2.86726 1114.1 55.2 54.4 5.6 7 2 1 2 17.776 35.553 2.523 317.4 15.7 15.4 5.7 8 0 0 4 19.571 39.142 2.2995 92.9 4.6 4.5 5.7 9 3 1 0 20.357 40.713 2.21433 22.9 1.1 1.1 5.7 10 3 1 1 20.965 41.93 2.15283 111.2 5.5 5.4 5.7 11 1 1 4 21.984 43.968 2.05767 35.2 1.7 1.7 5.7 12 4 0 0 22.701 45.401 1.99597 94.4 4.7 4.5 5.7 13 2 0 4 22.742 45.484 1.99256 142.8 7.1 6.9 5.7 14 3 2 0 24.869 49.738 1.83163 61.7 3.1 3.0 5.7 15 3 1 3 25.41 50.821 1.79511 133.8 6.6 6.4 5.8 16 4 1 0 26.239 52.479 1.74223 107.7 5.3 5.1 5.8 17 3 0 4 26.276 52.553 1.73996 160.4 7.9 7.7 5.8 18 4 1 1 26.743 53.485 1.71179 103.6 5.1 4.9 5.8 19 2 2 4 28.242 56.483 1.62785 200.0 9.9 9.5 5.8 20 5 0 0 28.842 57.684 1.59678 69.9 3.5 3.3 5.8 21 3 1 4 28.877 57.753 1.59503 40.3 2.0 1.9 5.8 22 3 2 3 29.332 58.664 1.57241 75.7 3.7 3.6 5.8 23 2 1 5 29.366 58.733 1.57074 33.9 1.7 1.6 5.8 24 0 0 6 30.163 60.327 1.533 66.4 3.3 3.1 5.8 25 4 1 3 30.565 61.13 1.51475 198.0 9.8 9.3 5.8 26 3 3 2 31.908 63.816 1.45732 67.2 3.3 3.2 5.9 27 1 1 6 31.973 63.947 1.45466 70.5 3.5 3.3 5.9 28 4 2 2 32.5 64.999 1.43363 181.6 9.0 8.5 5.9 29 5 1 2 34.241 68.483 1.36895 57.2 2.8 2.7 5.9 30 2 1 6 34.304 68.608 1.36675 61.9 3.1 2.9 5.9 31 6 0 2 37.058 74.115 1.27822 182.0 9.0 8.4 6.0 32 2 2 6 37.119 74.237 1.27643 24.9 1.2 1.1 6.0 33 5 2 1 37.467 74.934 1.26627 106.4 5.3 4.9 6.0 34 4 1 5 37.512 75.025 1.26496 66.7 3.3 3.1 6.0 35 4 2 4 37.633 75.267 1.2615 47.5 2.4 2.2 6.0 36 3 1 6 37.671 75.342 1.26042 28.6 1.4 1.3 6.0 37 6 1 0 39.246 78.493 1.21753 32.6 1.6 1.5 6.0 38 4 3 3 39.671 79.342 1.20662 105.3 5.2 4.8 6.0 39 2 1 7 39.745 79.49 1.20474 93.0 4.6 4.2 6.0 40 6 0 4 41.975 83.951 1.15172 33.7 1.7 1.5 6.1 41 0 0 8 42.064 84.127 1.14975 48.8 2.4 2.2 6.1 42 4 3 4 42.511 85.022 1.13992 49.7 2.5 2.2 6.1 43 5 2 4 43.58 87.161 1.11737 74.0 3.7 3.3 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) |