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 *** *********************** STOPPANIITE 1, t-beryl, DN (Fe,Al,Mg)(4)[Be(6)Si(12)O(36)][H(2)O](2)Na Hexagonal P 6/mcc Z = 1 R =0.041 NR =314 19 .10 .1998 Ref.Str.: Ferraris G., Prencipe M., Rossi P. (1998) * Eur. J. Mineral., 10, 491-496 Reserv: D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.397 alpha = 90.0 b = 9.397 beta = 90.0 c = 9.202 gamma = 120.0 Unit cell volume (cub. angs.) = 703.71 Molar volume ( cub.cm/mol.) = 423.87 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 0.01 Be = 1.00 2 0.3799 0.1069 0.0 0.01 Si = 1.00 3 0.3333 0.6667 0.25 0.01 Fe = 0.31, Mg = 0.59, Al = 0.1 4 0.0 0.0 0.0 0.04 Na = 0.5 , Na = 0.0 5 0.0 0.0 0.25 0.06 H(2)O = 1.00 6 0.3005 0.2256 0.0 0.02 O = 1.00 7 0.489 0.1353 0.147 0.02 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 0.3799 0.1069 0.0 3 3 0.3333 0.6667 0.25 4 4 0.0 0.0 0.0 5 5 0.0 0.0 0.25 6 6 0.3005 0.2256 0.0 7 7 0.489 0.1353 0.147 8 1 0.0 0.5 0.25 9 1 0.5 0.5 0.25 10 2 0.8931 0.273 0.0 11 2 0.727 0.6201 0.0 12 6 0.7744 0.0749 0.0 13 6 0.9251 0.6995 0.0 14 7 0.8647 0.3537 0.147 15 7 0.6463 0.511 0.147 16 2 0.6201 0.8931 0.0 17 3 0.6667 0.3333 0.25 18 6 0.6995 0.7744 0.0 19 7 0.511 0.8647 0.147 20 2 0.1069 0.727 0.0 21 2 0.273 0.3799 0.0 22 6 0.2256 0.9251 0.0 23 6 0.0749 0.3005 0.0 24 7 0.1353 0.6463 0.147 25 7 0.3537 0.489 0.147 26 1 0.5 0.5 0.75 27 2 0.3799 0.273 0.5 28 3 0.3333 0.6666 0.75 29 4 0.0 0.0 0.5 30 5 0.0 0.0 0.75 31 6 0.3005 0.0749 0.5 32 7 0.489 0.3537 0.647 33 1 0.0 0.5 0.75 34 1 0.5 0.0 0.75 35 2 0.8931 0.6201 0.5 36 2 0.727 0.1069 0.5 37 6 0.7744 0.6995 0.5 38 6 0.9251 0.2256 0.5 39 7 0.8647 0.511 0.647 40 7 0.6463 0.1353 0.647 41 2 0.6201 0.727 0.5 42 3 0.6667 0.3334 0.75 43 6 0.6995 0.9251 0.5 44 7 0.511 0.6463 0.647 45 2 0.1069 0.3799 0.5 46 2 0.273 0.8931 0.5 47 6 0.2256 0.3005 0.5 48 6 0.0749 0.7744 0.5 49 7 0.1353 0.489 0.647 50 7 0.3537 0.8647 0.647 51 7 0.489 0.1353 0.853 52 7 0.8647 0.3537 0.853 53 7 0.6463 0.511 0.853 54 7 0.511 0.8647 0.853 55 7 0.1353 0.6463 0.853 56 7 0.3537 0.489 0.853 57 7 0.489 0.3537 0.353 58 7 0.8647 0.511 0.353 59 7 0.6463 0.1353 0.353 60 7 0.511 0.6463 0.353 61 7 0.1353 0.489 0.353 62 7 0.3537 0.8647 0.353 X-ray density (g/cm cub.) = 2.74 MU (1/cm) = 121.263 Mass attenuation coefficient (cm**2/g) = 44.182 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Be 2.208 4 1.63 7 1.63 7 1.6301 7 1.6301 7 2 Si 2.268 4 1.6227 6 1.6366 7 1.5949 6 1.6366 7 3 Fe ,Mg ,Al 2.76 6 2.0104 7 2.0101 7 2.0108 7 2.0109 7 2.0104 7 2.01 7 4 Na ,Na 2.976 8 2.3005 5 2.5459 6 2.5459 6 2.546 6 2.5459 6 2.5459 6 2.546 6 2.3005 5 5 H(2)O 3.6 12 3.4313 6 3.4313 6 3.4314 6 3.4313 6 3.4313 6 3.4314 6 3.4313 6 3.4313 6 3.4314 6 3.4313 6 3.4313 6 3.4314 6 6 O 3.432 10 3.4313 5 2.6815 7 3.2965 7 2.5458 6 2.546 6 2.6399 7 3.4313 5 2.6815 7 3.2965 7 2.6399 7 7 O 3.432 10 2.6815 6 3.2965 6 3.0709 7 3.0709 7 2.6522 7 2.6398 6 2.7054 7 2.7938 7 2.4038 7 2.9057 7 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 0 6.31 12.62 0.061 162.59 6 52.9 552.3 2 1 1 0 10.974 21.949 0.106 52.29 6 4.7 1.4 3 0 0 2 11.21 22.42 0.109 50.02 2 101.4 207.9 4 2 0 0 12.699 25.397 0.123 38.52 6 18.5 15.9 5 1 0 2 12.904 25.809 0.125 37.24 12 59.3 317.3 6 1 1 2 15.789 31.578 0.152 24.22 12 127.1 947.8 7 2 1 0 16.906 33.811 0.163 20.89 12 32.6 53.9 8 2 0 2 17.065 34.13 0.164 20.47 12 56.8 160.0 9 2 1 1 17.855 35.71 0.171 18.54 24 95.4 817.7 10 3 0 0 19.253 38.505 0.184 15.71 6 62.4 74.2 11 2 1 2 20.475 40.95 0.196 13.7 24 46.9 146.1 12 2 2 0 22.38 44.759 0.213 11.22 6 41.7 23.7 13 3 0 2 22.506 45.011 0.214 11.08 12 1.2 0.0 14 0 0 4 22.881 45.761 0.217 10.67 2 145.7 91.5 15 3 1 0 23.346 46.693 0.222 10.2 12 36.4 32.7 16 1 0 4 23.831 47.663 0.226 9.73 12 36.2 30.8 17 3 1 1 24.082 48.163 0.228 9.51 24 28.8 38.2 18 2 1 3 24.319 48.639 0.23 9.3 24 19.6 17.3 19 2 2 2 25.309 50.618 0.239 8.49 12 27.2 15.2 20 1 1 4 25.653 51.305 0.242 8.23 12 1.7 0.1 21 4 0 0 26.081 52.162 0.246 7.93 6 49.8 23.8 22 3 1 2 26.194 52.387 0.247 7.85 24 34.0 43.9 23 2 0 4 26.529 53.058 0.25 7.63 12 60.3 67.2 24 3 2 0 28.626 57.252 0.268 6.42 12 29.4 13.5 25 4 0 2 28.732 57.463 0.269 6.36 12 3.5 0.2 26 2 1 4 29.047 58.094 0.271 6.21 24 4.0 0.5 27 3 2 1 29.265 58.53 0.273 6.1 24 29.2 25.2 28 3 1 3 29.473 58.947 0.275 6.01 24 57.9 97.7 29 4 1 0 30.243 60.487 0.282 5.67 12 104.5 150.0 30 3 0 4 30.651 61.301 0.285 5.5 12 110.7 163.4 31 4 1 1 30.862 61.724 0.287 5.42 24 48.5 61.7 32 3 2 2 31.133 62.267 0.289 5.32 24 8.5 1.8 33 4 1 2 32.676 65.352 0.302 4.78 24 43.9 44.7 34 2 2 4 32.969 65.938 0.304 4.69 12 117.0 155.8 35 5 0 0 33.336 66.673 0.307 4.58 6 92.9 47.9 36 3 1 4 33.723 67.446 0.31 4.47 24 13.5 3.9 37 3 2 3 34.115 68.231 0.314 4.37 24 41.4 36.4 38 2 1 5 34.497 68.995 0.317 4.27 24 35.1 25.5 39 3 3 0 34.828 69.656 0.319 4.19 6 24.6 3.1 40 4 2 0 35.563 71.125 0.325 4.01 12 34.4 11.5 41 4 1 3 35.591 71.183 0.325 4.01 24 83.0 134.0 42 5 0 2 35.657 71.313 0.326 3.99 12 9.0 0.8 43 0 0 6 35.677 71.354 0.326 3.99 2 156.3 39.4 44 4 0 4 35.938 71.876 0.328 3.93 12 4.7 0.2 45 4 2 1 36.133 72.266 0.33 3.89 24 3.8 0.3 46 1 0 6 36.405 72.809 0.332 3.84 12 9.3 0.8 47 3 3 2 37.106 74.213 0.337 3.7 12 77.5 53.9 48 5 1 0 37.731 75.462 0.342 3.59 12 1.2 0.0 49 4 2 2 37.823 75.646 0.343 3.57 24 57.7 57.6 50 1 1 6 37.843 75.686 0.343 3.57 12 84.1 61.2 51 3 2 4 38.098 76.196 0.345 3.53 24 42.4 30.7 52 5 1 1 38.289 76.578 0.346 3.5 24 7.8 1.0 53 2 0 6 38.555 77.11 0.348 3.46 12 16.2 2.2 54 3 1 5 38.837 77.673 0.351 3.41 24 16.8 4.7 55 4 1 4 39.516 79.031 0.356 3.32 24 24.3 9.5 56 5 1 2 39.948 79.897 0.359 3.26 24 52.8 44.1 57 4 2 3 40.587 81.175 0.364 3.18 24 12.9 2.6 58 2 1 6 40.669 81.339 0.364 3.17 24 47.8 35.2 59 6 0 0 41.259 82.518 0.369 3.11 6 51.3 9.9 60 4 3 0 41.956 83.912 0.374 3.04 12 7.7 0.4 61 3 0 6 42.065 84.13 0.375 3.03 12 24.9 4.6 62 5 0 4 42.314 84.627 0.376 3.01 12 18.9 2.6 63 4 3 1 42.5 85.0 0.378 2.99 24 0.5 0.0 64 5 1 3 42.679 85.357 0.379 2.98 24 22.0 7.0 65 3 2 5 43.035 86.071 0.381 2.95 24 28.8 11.8 66 5 2 0 43.345 86.691 0.384 2.93 12 87.7 54.6 67 6 0 2 43.434 86.869 0.384 2.92 12 117.5 97.7 68 3 3 4 43.702 87.403 0.386 2.9 12 18.6 2.4 69 5 2 1 43.887 87.775 0.388 2.89 24 75.4 79.7 70 4 3 2 44.127 88.254 0.389 2.88 24 12.2 2.1 71 2 2 6 44.147 88.293 0.389 2.88 12 56.6 22.3 72 4 2 4 44.394 88.788 0.391 2.86 24 56.7 44.5 73 4 1 5 44.421 88.842 0.391 2.86 24 55.5 42.7 74 3 1 6 44.839 89.678 0.394 2.84 24 41.7 23.9 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 6.31 12.62 8.13804 552.3 58.3 59.1 5.6 2 0 0 2 11.21 22.42 4.601 207.9 21.9 22.1 5.6 3 2 0 0 12.699 25.397 4.06902 15.9 1.7 1.7 5.6 4 1 0 2 12.904 25.809 4.0052 317.3 33.5 33.6 5.6 5 1 1 2 15.789 31.578 3.28733 947.8 100.0 100.0 5.6 6 2 1 0 16.906 33.811 3.07589 53.9 5.7 5.7 5.7 7 2 0 2 17.065 34.13 3.04804 160.0 16.9 16.8 5.7 8 2 1 1 17.855 35.71 2.91723 817.7 86.3 86.0 5.7 9 3 0 0 19.253 38.505 2.71268 74.2 7.8 7.8 5.7 10 2 1 2 20.475 40.95 2.5571 146.1 15.4 15.3 5.7 11 2 2 0 22.38 44.759 2.34925 23.7 2.5 2.5 5.7 12 0 0 4 22.881 45.761 2.3005 91.5 9.7 9.5 5.7 13 3 1 0 23.346 46.693 2.25709 32.7 3.4 3.4 5.7 14 1 0 4 23.831 47.663 2.21375 30.8 3.3 3.2 5.7 15 3 1 1 24.082 48.163 2.19211 38.2 4.0 4.0 5.7 16 2 1 3 24.319 48.639 2.17195 17.3 1.8 1.8 5.7 17 2 2 2 25.309 50.618 2.09229 15.2 1.6 1.6 5.8 18 4 0 0 26.081 52.162 2.03451 23.8 2.5 2.5 5.8 19 3 1 2 26.194 52.387 2.02639 43.9 4.6 4.5 5.8 20 2 0 4 26.529 53.058 2.0026 67.2 7.1 6.9 5.8 21 3 2 0 28.626 57.252 1.86699 13.5 1.4 1.4 5.8 22 3 2 1 29.265 58.53 1.82971 25.2 2.7 2.6 5.8 23 3 1 3 29.473 58.947 1.81794 97.7 10.3 10.0 5.8 24 4 1 0 30.243 60.487 1.77587 150.0 15.8 15.3 5.8 25 3 0 4 30.651 61.301 1.75452 163.4 17.2 16.7 5.8 26 4 1 1 30.862 61.724 1.74369 61.7 6.5 6.3 5.8 27 4 1 2 32.676 65.352 1.65674 44.7 4.7 4.5 5.9 28 2 2 4 32.969 65.938 1.64366 155.8 16.4 15.8 5.9 29 5 0 0 33.336 66.673 1.62761 47.9 5.1 4.8 5.9 30 3 2 3 34.115 68.231 1.5948 36.4 3.8 3.7 5.9 31 2 1 5 34.497 68.995 1.57929 25.5 2.7 2.6 5.9 32 4 1 3 35.591 71.183 1.53687 145.5 15.4 14.6 5.9 33 0 0 6 35.677 71.354 1.53367 39.4 4.2 3.9 5.9 34 3 3 2 37.106 74.213 1.48262 53.9 5.7 5.4 6.0 35 1 1 6 37.843 75.686 1.45796 118.8 12.5 11.8 6.0 36 3 2 4 38.098 76.196 1.44967 30.7 3.2 3.0 6.0 37 4 1 4 39.516 79.031 1.40575 9.5 1.0 0.9 6.0 38 5 1 2 39.948 79.897 1.39303 44.1 4.7 4.3 6.0 39 2 1 6 40.669 81.339 1.37252 35.2 3.7 3.5 6.1 40 6 0 0 41.259 82.518 1.35634 9.9 1.0 1.0 6.1 41 3 2 5 43.035 86.071 1.31066 11.8 1.3 1.1 6.1 42 5 2 0 43.345 86.691 1.30313 54.6 5.8 5.3 6.1 43 6 0 2 43.434 86.869 1.30099 97.7 10.3 9.5 6.1 44 5 2 1 43.887 87.775 1.29026 79.7 8.4 7.7 6.2 45 2 2 6 44.147 88.293 1.28423 24.4 2.6 2.4 6.2 46 4 2 4 44.394 88.788 1.27855 87.2 9.2 8.4 6.2 47 3 1 6 44.839 89.678 1.26853 23.9 2.5 2.3 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) |