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 *** *********************** WADALITE 2 Ca(6)(Al,Si,Fe,Mg)(7)O(16)Cl(3) Cubic I 4(-)3d Z = 4 I4(-)3d 2 .9 .10 Ref.Str.: Mihajlovic T., Lengauer C.L., Ntaflos T., Lolitsch U., Tillmanns E. (1993) * Neues Jb. Mineral., Abh., 177, 265-294 R: from Eastern Eifel volcanic area, Eifel, Germany. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.0343 alpha = 90.0 b = 12.0343 beta = 90.0 c = 12.0343 gamma = 90.0 Unit cell volume (cub. angs.) = 1742.86 Molar volume ( cub.cm/mol.) = 262.45 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1046 0.0 0.25 0.0 Ca = 1.00 2 0.2331 0.2331 0.2331 0.0 Si = 0.49, Al = 0.33, Fe = 0.18 3 0.375 0.0 0.25 0.0 Al = 0.79, Si = 0.05, Mg = 0.16 4 0.0632 0.0632 0.0632 0.0 O = 1.00 5 0.0313 0.0506 0.6488 0.0 O = 1.00 6 0.875 0.0 0.25 0.0 Cl = 0.95, Cl = 0.0 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1046 0.0 0.25 2 2 0.2331 0.2331 0.2331 3 3 0.375 0.0 0.25 4 4 0.0632 0.0632 0.0632 5 5 0.0313 0.0506 0.6488 6 6 0.875 0.0 0.25 7 1 0.3954 0.0 0.75 8 2 0.2669 0.7669 0.7331 9 3 0.125 0.0 0.75 10 4 0.4368 0.9368 0.5632 11 5 0.4687 0.9494 0.1488 12 6 0.625 0.0 0.75 13 1 0.8954 0.5 0.25 14 2 0.7669 0.7331 0.2669 15 3 0.625 0.5 0.25 16 4 0.9368 0.5632 0.4368 17 5 0.9687 0.5506 0.8512 18 6 0.125 0.5 0.25 19 1 0.6046 0.5 0.75 20 2 0.7331 0.2669 0.7669 21 3 0.875 0.5 0.75 22 4 0.5632 0.4368 0.9368 23 5 0.5313 0.4494 0.3512 24 6 0.375 0.5 0.75 25 2 0.7669 0.2669 0.2331 26 4 0.9368 0.4368 0.0632 27 5 0.9687 0.4494 0.6488 28 2 0.7331 0.7331 0.7331 29 4 0.5632 0.5632 0.5632 30 5 0.5313 0.5506 0.1488 31 2 0.2331 0.7669 0.2669 32 4 0.0632 0.9368 0.4368 33 5 0.0313 0.9494 0.8512 34 2 0.2669 0.2331 0.7669 35 4 0.4368 0.0632 0.9368 36 5 0.4687 0.0506 0.3512 37 1 0.25 0.3546 0.5 38 2 0.4831 0.4831 0.4831 39 3 0.25 0.625 0.5 40 4 0.3132 0.3132 0.3132 41 5 0.3006 0.2813 0.8988 42 6 0.25 0.125 0.5 43 1 0.25 0.6454 0.0 44 2 0.0169 0.5169 0.9831 45 3 0.25 0.375 0.0 46 4 0.1868 0.6868 0.8132 47 5 0.1994 0.7187 0.3988 48 6 0.25 0.875 0.0 49 1 0.75 0.1454 0.5 50 2 0.9831 0.0169 0.5169 51 3 0.75 0.875 0.5 52 4 0.8132 0.1868 0.6868 53 5 0.8006 0.2187 0.1012 54 6 0.75 0.375 0.5 55 1 0.75 0.8546 0.0 56 2 0.5169 0.9831 0.0169 57 3 0.75 0.125 0.0 58 4 0.6868 0.8132 0.1868 59 5 0.6994 0.7813 0.6012 60 6 0.75 0.625 0.0 61 2 0.5169 0.0169 0.4831 62 4 0.6868 0.1868 0.3132 63 5 0.6994 0.2187 0.8988 64 2 0.9831 0.9831 0.9831 65 4 0.8132 0.8132 0.8132 66 5 0.8006 0.7813 0.3988 67 2 0.0169 0.4831 0.5169 68 4 0.1868 0.3132 0.6868 69 5 0.1994 0.2813 0.1012 70 2 0.4831 0.5169 0.0169 71 4 0.3132 0.6868 0.1868 72 5 0.3006 0.7187 0.6012 73 1 0.0 0.25 0.1046 74 1 0.25 0.1046 0.0 75 3 0.0 0.25 0.375 76 5 0.0506 0.6488 0.0313 77 5 0.6488 0.0313 0.0506 78 6 0.0 0.25 0.875 79 1 0.0 0.75 0.3954 80 1 0.75 0.3954 0.0 81 3 0.0 0.75 0.125 82 5 0.9494 0.1488 0.4687 83 5 0.1488 0.4687 0.9494 84 6 0.0 0.75 0.625 85 1 0.5 0.25 0.8954 86 1 0.25 0.8954 0.5 87 3 0.5 0.25 0.625 88 5 0.5506 0.8512 0.9687 89 5 0.8512 0.9687 0.5506 90 6 0.5 0.25 0.125 91 1 0.5 0.75 0.6046 92 1 0.75 0.6046 0.5 93 3 0.5 0.75 0.875 94 5 0.4494 0.3512 0.5313 95 5 0.3512 0.5313 0.4494 96 6 0.5 0.75 0.375 97 5 0.4494 0.6488 0.9687 98 5 0.6488 0.9687 0.4494 99 5 0.5506 0.1488 0.5313 100 5 0.1488 0.5313 0.5506 101 5 0.9494 0.8512 0.0313 102 5 0.8512 0.0313 0.9494 103 5 0.0506 0.3512 0.4687 104 5 0.3512 0.4687 0.0506 105 1 0.3546 0.5 0.25 106 1 0.5 0.25 0.3546 107 5 0.2813 0.8988 0.3006 108 5 0.8988 0.3006 0.2813 109 1 0.6454 0.0 0.25 110 1 0.0 0.25 0.6454 111 5 0.7187 0.3988 0.1994 112 5 0.3988 0.1994 0.7187 113 1 0.1454 0.5 0.75 114 1 0.5 0.75 0.1454 115 5 0.2187 0.1012 0.8006 116 5 0.1012 0.8006 0.2187 117 1 0.8546 0.0 0.75 118 1 0.0 0.75 0.8546 119 5 0.7813 0.6012 0.6994 120 5 0.6012 0.6994 0.7813 121 5 0.2187 0.8988 0.6994 122 5 0.8988 0.6994 0.2187 123 5 0.7813 0.3988 0.8006 124 5 0.3988 0.8006 0.7813 125 5 0.2813 0.1012 0.1994 126 5 0.1012 0.1994 0.2813 127 5 0.7187 0.6012 0.3006 128 5 0.6012 0.3006 0.7187 X-ray density (g/cm cub.) = 3.08 MU (1/cm) = 362.073 Mass attenuation coefficient (cm**2/g) = 117.544 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 3.42 7 2.425 4 2.7632 6 2.425 4 2.5253 5 2.4293 5 2.5253 5 2.4293 5 2 Si ,Al ,Fe 3.132 4 1.669 4 1.7379 5 1.7379 5 1.7379 5 3 Al ,Si ,Mg 3.06 4 1.7681 5 1.7681 5 1.7681 5 1.7681 5 4 O 3.804 12 3.2805 6 2.9205 5 3.2805 6 3.7009 5 3.1284 5 3.2805 6 2.9205 5 2.9205 5 3.7009 5 3.7009 5 3.1284 5 3.1284 5 5 O 3.804 11 2.9205 4 2.724 5 3.3064 6 3.1284 4 3.7009 4 3.6485 6 2.6579 5 3.6484 6 2.6579 5 2.9655 5 2.9655 5 6 Cl ,Cl 4.344 16 3.2805 4 3.2805 4 3.3064 5 3.2805 4 3.2805 4 3.3064 5 3.6485 5 3.3064 5 3.6484 5 3.6485 5 3.3064 5 3.6484 5 3.6484 5 3.6485 5 3.6484 5 3.6485 5 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 1 0 6.034 12.067 0.059 178.05 12 0.0 0.0 2 2 0 0 8.549 17.098 0.083 87.57 6 0.0 0.0 3 1 1 2 10.49 20.98 0.102 57.43 24 76.4 265.2 4 2 2 0 12.136 24.271 0.118 42.38 12 54.4 49.5 5 3 1 0 13.594 27.188 0.131 33.36 24 12.8 4.4 6 3 2 1 16.147 32.294 0.155 23.08 48 69.5 176.3 7 4 0 0 17.296 34.591 0.166 19.88 6 418.8 688.8 8 3 3 0 18.381 36.762 0.176 17.4 12 0.0 0.0 9 4 2 0 19.414 38.828 0.186 15.42 24 374.2 1705.8 10 3 3 2 20.403 40.806 0.195 13.81 24 96.4 101.4 11 2 2 4 21.353 42.707 0.204 12.47 24 278.7 765.1 12 4 3 1 22.271 44.542 0.212 11.35 48 68.2 83.5 13 5 1 0 22.271 44.542 0.212 11.35 24 145.9 190.8 14 5 2 1 24.023 48.046 0.228 9.56 48 134.4 272.9 15 4 4 0 24.863 49.726 0.235 8.84 12 62.9 13.8 16 5 3 0 25.683 51.366 0.242 8.21 24 89.9 52.4 17 6 0 0 26.484 52.969 0.249 7.66 6 0.0 0.0 18 1 1 6 27.269 54.539 0.256 7.16 24 51.3 14.9 19 5 3 2 27.269 54.539 0.256 7.16 48 94.0 100.0 20 6 2 0 28.039 56.079 0.263 6.72 24 32.5 5.6 21 5 4 1 28.796 57.591 0.269 6.33 48 40.3 16.2 22 6 3 1 30.272 60.544 0.282 5.66 48 69.0 42.6 23 4 4 4 30.994 61.988 0.288 5.37 8 374.5 198.3 24 5 4 3 31.706 63.412 0.294 5.11 48 47.7 18.3 25 5 5 0 31.706 63.412 0.294 5.11 12 0.0 0.0 26 7 1 0 31.706 63.412 0.294 5.11 24 133.0 71.4 27 6 4 0 32.41 64.82 0.3 4.87 24 351.9 476.4 28 3 3 6 33.105 66.211 0.305 4.65 24 64.5 15.3 29 5 5 2 33.105 66.211 0.305 4.65 24 146.7 79.2 30 7 2 1 33.105 66.211 0.305 4.65 48 13.6 1.4 31 6 4 2 33.794 67.587 0.311 4.46 48 280.3 553.2 32 7 3 0 34.475 68.95 0.316 4.27 24 3.8 0.0 33 6 5 1 35.82 71.64 0.327 3.96 48 80.4 40.4 34 7 3 2 35.82 71.64 0.327 3.96 48 63.6 25.3 35 8 0 0 36.485 72.969 0.332 3.82 6 424.3 135.8 36 7 4 1 37.144 74.289 0.338 3.69 48 144.8 122.4 37 8 2 0 37.8 75.6 0.343 3.58 24 11.4 0.4 38 6 5 3 38.452 76.903 0.348 3.47 48 63.3 22.0 39 2 2 8 39.1 78.2 0.353 3.38 24 51.2 7.0 40 6 6 0 39.1 78.2 0.353 3.38 12 29.8 1.2 41 7 4 3 39.745 79.491 0.357 3.29 48 102.8 54.9 42 7 5 0 39.745 79.491 0.357 3.29 24 138.2 49.6 43 8 3 1 39.745 79.491 0.357 3.29 48 26.0 3.5 44 7 5 2 41.028 82.056 0.367 3.14 48 95.3 45.0 45 8 4 0 41.666 83.333 0.372 3.07 24 209.5 106.5 46 9 1 0 42.303 84.606 0.376 3.01 24 102.5 25.0 47 8 4 2 42.938 85.876 0.381 2.96 48 216.6 219.3 48 5 5 6 43.572 87.145 0.385 2.91 24 116.5 31.2 49 7 6 1 43.572 87.145 0.385 2.91 48 6.7 0.2 50 9 2 1 43.572 87.145 0.385 2.91 48 29.2 3.9 51 6 6 4 44.206 88.412 0.39 2.87 24 217.6 107.4 52 7 5 4 44.839 89.678 0.394 2.84 48 75.7 25.7 53 8 5 1 44.839 89.678 0.394 2.84 48 57.1 14.6 54 9 3 0 44.839 89.678 0.394 2.84 24 121.9 33.3 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 1 2 10.49 20.98 4.91298 265.2 15.5 15.8 5.6 2 2 2 0 12.136 24.271 4.25477 49.5 2.9 2.9 5.6 3 3 2 1 16.147 32.294 3.2163 176.3 10.3 10.4 5.6 4 4 0 0 17.296 34.591 3.00858 688.8 40.4 40.5 5.7 5 4 2 0 19.414 38.828 2.69095 1705.8 100.0 100.0 5.7 6 3 3 2 20.403 40.806 2.56572 101.4 5.9 5.9 5.7 7 2 2 4 21.353 42.707 2.45649 765.1 44.9 44.7 5.7 8 5 1 0 22.271 44.542 2.36012 274.3 16.1 16.0 5.7 9 5 2 1 24.023 48.046 2.19715 272.9 16.0 15.8 5.7 10 5 3 0 25.683 51.366 2.06387 52.4 3.1 3.0 5.8 11 5 3 2 27.269 54.539 1.95222 114.9 6.7 6.6 5.8 12 6 3 1 30.272 60.544 1.77436 42.6 2.5 2.4 5.8 13 4 4 4 30.994 61.988 1.737 198.3 11.6 11.3 5.8 14 7 1 0 31.706 63.412 1.70191 89.8 5.3 5.1 5.9 15 6 4 0 32.41 64.82 1.66886 476.4 27.9 27.0 5.9 16 5 5 2 33.105 66.211 1.63766 95.8 5.6 5.4 5.9 17 6 4 2 33.794 67.587 1.60815 553.2 32.4 31.2 5.9 18 6 5 1 35.82 71.64 1.52836 65.7 3.9 3.7 5.9 19 8 0 0 36.485 72.969 1.50429 135.8 8.0 7.6 6.0 20 7 4 1 37.144 74.289 1.48132 122.4 7.2 6.8 6.0 21 6 5 3 38.452 76.903 1.43837 22.0 1.3 1.2 6.0 22 7 4 3 39.745 79.491 1.39896 108.1 6.3 6.0 6.0 23 7 5 2 41.028 82.056 1.36262 45.0 2.6 2.5 6.1 24 8 4 0 41.666 83.333 1.34548 106.5 6.2 5.8 6.1 25 9 1 0 42.303 84.606 1.32897 25.0 1.5 1.4 6.1 26 8 4 2 42.938 85.876 1.31305 219.3 12.9 11.9 6.1 27 5 5 6 43.572 87.145 1.29769 35.3 2.1 1.9 6.2 28 6 6 4 44.206 88.412 1.28286 107.4 6.3 5.8 6.2 29 9 3 0 44.839 89.678 1.26853 73.6 4.3 4.0 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) |