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 *** *********************** PALENZONAITE 3, t-garnet (Ca,Na)(3)Mn(2)V(3)O(12) Cubic I a3d Z = 8 Ia3d 18 .9 .13 Ref.Str.: Nagashima M., Armbruster T. (2012) * Mineral. Mag., 76, 1081-1097 R: from Gambatesa mine, Italy. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.5359 alpha = 90.0 b = 12.5359 beta = 90.0 c = 12.5359 gamma = 90.0 Unit cell volume (cub. angs.) = 1970.0 Molar volume ( cub.cm/mol.) = 148.33 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.0 0.25 0.0 Ca = 0.73, Na = 0.27 2 0.375 0.0 0.25 0.0 V = 0.9 , As = 0.04, Si = 0.06 3 0.0 0.0 0.0 0.0 Mn = 0.99, Mn = 0.0 4 0.0392 0.0542 0.6583 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.0 0.25 2 2 0.375 0.0 0.25 3 3 0.0 0.0 0.0 4 4 0.0392 0.0542 0.6583 5 1 0.875 0.0 0.75 6 2 0.625 0.0 0.75 7 4 0.9608 0.9458 0.3417 8 1 0.75 0.375 0.0 9 1 0.375 0.0 0.75 10 1 0.75 0.625 0.5 11 2 0.75 0.625 0.0 12 2 0.125 0.0 0.75 13 2 0.75 0.375 0.5 14 3 0.75 0.25 0.75 15 3 0.5 0.0 0.5 16 3 0.75 0.75 0.25 17 4 0.6958 0.2892 0.4083 18 4 0.4608 0.9458 0.1583 19 4 0.8042 0.7108 0.9083 20 1 0.75 0.125 0.5 21 1 0.625 0.0 0.25 22 1 0.75 0.875 0.0 23 2 0.75 0.875 0.5 24 2 0.875 0.0 0.25 25 2 0.75 0.125 0.0 26 4 0.8042 0.2108 0.0917 27 4 0.5392 0.0542 0.8417 28 4 0.6958 0.7892 0.5917 29 3 0.0 0.0 0.5 30 4 0.9608 0.0542 0.1583 31 4 0.0392 0.9458 0.8417 32 1 0.25 0.375 0.5 33 1 0.25 0.625 0.0 34 2 0.25 0.625 0.5 35 2 0.25 0.375 0.0 36 3 0.25 0.25 0.25 37 3 0.5 0.0 0.0 38 3 0.25 0.75 0.75 39 4 0.3042 0.2892 0.9083 40 4 0.5392 0.9458 0.6583 41 4 0.1958 0.7108 0.4083 42 1 0.25 0.125 0.0 43 1 0.25 0.875 0.5 44 2 0.25 0.875 0.0 45 2 0.25 0.125 0.5 46 4 0.1958 0.2108 0.5917 47 4 0.4608 0.0542 0.3417 48 4 0.3042 0.7892 0.0917 49 1 0.375 0.5 0.25 50 2 0.125 0.5 0.25 51 3 0.5 0.5 0.5 52 4 0.4608 0.4458 0.8417 53 1 0.625 0.5 0.75 54 2 0.875 0.5 0.75 55 4 0.5392 0.5542 0.1583 56 1 0.125 0.5 0.75 57 2 0.375 0.5 0.75 58 3 0.0 0.5 0.0 59 4 0.0392 0.5542 0.3417 60 1 0.875 0.5 0.25 61 2 0.625 0.5 0.25 62 4 0.9608 0.4458 0.6583 63 3 0.5 0.5 0.0 64 4 0.5392 0.4458 0.3417 65 4 0.4608 0.5542 0.6583 66 3 0.0 0.5 0.5 67 4 0.9608 0.5542 0.8417 68 4 0.0392 0.4458 0.1583 69 1 0.0 0.25 0.125 70 2 0.0 0.25 0.375 71 4 0.0542 0.6583 0.0392 72 4 0.6583 0.0392 0.0542 73 1 0.0 0.75 0.875 74 2 0.0 0.75 0.625 75 4 0.9458 0.3417 0.9608 76 4 0.3417 0.9608 0.9458 77 1 0.0 0.75 0.375 78 1 0.5 0.75 0.625 79 2 0.0 0.75 0.125 80 2 0.5 0.75 0.375 81 4 0.2892 0.4083 0.6958 82 4 0.4083 0.6958 0.2892 83 4 0.9458 0.1583 0.4608 84 4 0.1583 0.4608 0.9458 85 4 0.7108 0.9083 0.8042 86 4 0.9083 0.8042 0.7108 87 1 0.5 0.75 0.125 88 1 0.0 0.25 0.625 89 2 0.5 0.75 0.875 90 2 0.0 0.25 0.875 91 4 0.2108 0.0917 0.8042 92 4 0.0917 0.8042 0.2108 93 4 0.0542 0.8417 0.5392 94 4 0.8417 0.5392 0.0542 95 4 0.7892 0.5917 0.6958 96 4 0.5917 0.6958 0.7892 97 4 0.0542 0.1583 0.9608 98 4 0.1583 0.9608 0.0542 99 4 0.9458 0.8417 0.0392 100 4 0.8417 0.0392 0.9458 101 1 0.5 0.25 0.375 102 2 0.5 0.25 0.625 103 4 0.2892 0.9083 0.3042 104 4 0.9083 0.3042 0.2892 105 4 0.9458 0.6583 0.5392 106 4 0.6583 0.5392 0.9458 107 4 0.7108 0.4083 0.1958 108 4 0.4083 0.1958 0.7108 109 1 0.5 0.25 0.875 110 2 0.5 0.25 0.125 111 4 0.2108 0.5917 0.1958 112 4 0.5917 0.1958 0.2108 113 4 0.0542 0.3417 0.4608 114 4 0.3417 0.4608 0.0542 115 4 0.7892 0.0917 0.3042 116 4 0.0917 0.3042 0.7892 117 4 0.4458 0.8417 0.4608 118 4 0.8417 0.4608 0.4458 119 4 0.5542 0.1583 0.5392 120 4 0.1583 0.5392 0.5542 121 4 0.5542 0.3417 0.0392 122 4 0.3417 0.0392 0.5542 123 4 0.4458 0.6583 0.9608 124 4 0.6583 0.9608 0.4458 125 4 0.4458 0.3417 0.5392 126 4 0.3417 0.5392 0.4458 127 4 0.5542 0.6583 0.4608 128 4 0.6583 0.4608 0.5542 129 4 0.5542 0.8417 0.9608 130 4 0.8417 0.9608 0.5542 131 4 0.4458 0.1583 0.0392 132 4 0.1583 0.0392 0.4458 133 3 0.25 0.25 0.75 134 3 0.25 0.75 0.25 135 4 0.3042 0.2108 0.4083 136 4 0.1958 0.7892 0.9083 137 4 0.1958 0.2892 0.0917 138 4 0.3042 0.7108 0.5917 139 3 0.75 0.25 0.25 140 3 0.75 0.75 0.75 141 4 0.6958 0.2108 0.9083 142 4 0.8042 0.7892 0.4083 143 4 0.8042 0.2892 0.5917 144 4 0.6958 0.7108 0.0917 145 4 0.7108 0.0917 0.6958 146 4 0.5917 0.8042 0.2892 147 4 0.2892 0.5917 0.8042 148 4 0.0917 0.6958 0.7108 149 4 0.7892 0.4083 0.8042 150 4 0.9083 0.6958 0.2108 151 4 0.2108 0.9083 0.6958 152 4 0.4083 0.8042 0.7892 153 4 0.7108 0.5917 0.3042 154 4 0.0917 0.1958 0.2892 155 4 0.2892 0.0917 0.1958 156 4 0.5917 0.3042 0.7108 157 4 0.7892 0.9083 0.1958 158 4 0.4083 0.3042 0.2108 159 4 0.2108 0.4083 0.3042 160 4 0.9083 0.1958 0.7892 X-ray density (g/cm cub.) = 3.77 MU (1/cm) = 546.949 Mass attenuation coefficient (cm**2/g) = 145.006 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca ,Na 2.88 8 2.454 4 2.454 4 2.5381 4 2.5381 4 2.454 4 2.5381 4 2.5381 4 2.454 4 2 V ,As ,Si 2.496 4 1.7143 4 1.7143 4 1.7143 4 1.7143 4 3 Mn ,Mn 2.724 6 2.1542 4 2.1542 4 2.1542 4 2.1542 4 2.1542 4 2.1542 4 4 O 3.264 9 2.6706 4 2.8987 4 3.0342 4 2.8617 4 3.0589 4 3.0342 4 3.0589 4 2.8617 4 2.9227 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 1 1 2 8.657 17.313 0.098 85.35 24 54.7 157.8 2 2 2 0 10.009 20.017 0.113 63.3 12 83.5 136.6 3 3 2 1 13.292 26.583 0.149 34.99 48 49.6 106.3 4 4 0 0 14.228 28.456 0.16 30.28 6 577.6 1561.6 5 4 2 0 15.95 31.9 0.178 23.7 24 445.3 2905.8 6 3 3 2 16.751 33.501 0.187 21.31 24 202.1 538.6 7 2 2 4 17.519 35.038 0.195 19.33 24 397.7 1891.0 8 4 3 1 18.259 36.518 0.203 17.66 48 126.6 350.1 9 5 2 1 19.667 39.334 0.218 14.98 48 71.0 93.3 10 4 4 0 20.34 40.68 0.226 13.9 12 8.7 0.3 11 1 1 6 22.258 44.516 0.246 11.36 24 134.1 126.4 12 5 3 2 22.258 44.516 0.246 11.36 48 80.9 91.9 13 6 2 0 22.869 45.737 0.252 10.69 24 160.5 170.3 14 5 4 1 23.467 46.933 0.258 10.08 48 30.6 11.7 15 6 3 1 24.629 49.259 0.271 9.03 48 56.4 35.5 16 4 4 4 25.196 50.391 0.276 8.58 8 393.4 273.6 17 5 4 3 25.753 51.505 0.282 8.16 48 29.9 9.0 18 6 4 0 26.301 52.603 0.288 7.78 24 468.2 1054.5 19 3 3 6 26.842 53.684 0.293 7.43 24 17.7 1.4 20 5 5 2 26.842 53.684 0.293 7.43 24 13.1 0.8 21 7 2 1 26.842 53.684 0.293 7.43 48 16.1 2.4 22 6 4 2 27.375 54.751 0.298 7.1 48 500.2 2196.8 23 6 5 1 28.936 57.871 0.314 6.26 48 35.7 9.9 24 7 3 2 28.936 57.871 0.314 6.26 48 58.3 26.3 25 8 0 0 29.444 58.887 0.319 6.02 6 628.6 367.9 26 7 4 1 29.946 59.893 0.324 5.8 48 70.9 36.1 27 8 2 0 30.444 60.888 0.329 5.59 24 42.5 6.2 28 6 5 3 30.937 61.874 0.334 5.39 48 103.7 71.8 29 2 2 8 31.425 62.851 0.338 5.21 24 85.7 23.7 30 6 6 0 31.425 62.851 0.338 5.21 12 4.3 0.0 31 7 4 3 31.909 63.819 0.343 5.04 48 36.1 8.1 32 8 3 1 31.909 63.819 0.343 5.04 48 27.6 4.7 33 7 5 2 32.866 65.732 0.352 4.73 48 81.8 39.1 34 8 4 0 33.339 66.678 0.357 4.58 24 406.2 467.7 35 8 4 2 34.275 68.549 0.366 4.33 48 342.4 627.3 36 5 5 6 34.738 69.476 0.37 4.21 24 23.6 1.4 37 7 6 1 34.738 69.476 0.37 4.21 48 116.1 70.2 38 9 2 1 34.738 69.476 0.37 4.21 48 27.1 3.8 39 6 6 4 35.199 70.397 0.374 4.1 24 361.3 330.8 40 7 5 4 35.657 71.313 0.378 3.99 48 80.1 31.7 41 8 5 1 35.657 71.313 0.378 3.99 48 72.9 26.2 42 7 6 3 36.565 73.131 0.387 3.8 48 19.7 1.8 43 9 3 2 36.565 73.131 0.387 3.8 48 0.3 0.0 44 4 4 8 37.016 74.033 0.391 3.72 24 73.5 12.4 45 8 5 3 37.466 74.931 0.395 3.64 48 89.4 36.0 46 9 4 1 37.466 74.931 0.395 3.64 48 94.3 40.0 47 8 6 0 37.913 75.825 0.399 3.56 24 14.3 0.5 48 1 1 10 38.358 76.716 0.403 3.49 24 83.1 14.9 49 7 7 2 38.358 76.716 0.403 3.49 24 12.7 0.3 50 8 6 2 38.802 77.604 0.407 3.42 48 17.1 1.2 51 10 2 0 38.802 77.604 0.407 3.42 24 71.3 10.7 52 9 4 3 39.244 78.488 0.411 3.35 48 77.4 24.8 53 7 6 5 40.124 80.249 0.418 3.24 48 28.4 3.2 54 9 5 2 40.124 80.249 0.418 3.24 48 47.9 9.2 55 10 3 1 40.124 80.249 0.418 3.24 48 24.6 2.4 56 8 7 1 41.0 82.001 0.426 3.14 48 15.1 0.9 57 8 6 4 41.437 82.873 0.43 3.09 48 285.3 311.3 58 10 4 0 41.437 82.873 0.43 3.09 24 321.5 197.7 59 3 3 10 41.872 83.745 0.433 3.05 24 26.4 1.3 60 9 6 1 41.872 83.745 0.433 3.05 48 32.9 4.1 61 10 4 2 42.307 84.615 0.437 3.01 48 371.8 514.8 62 8 7 3 42.742 85.483 0.441 2.97 48 36.9 5.0 63 9 5 4 42.742 85.483 0.441 2.97 48 27.8 2.8 64 9 6 3 43.609 87.217 0.448 2.91 48 3.7 0.0 65 10 5 1 43.609 87.217 0.448 2.91 48 10.1 0.4 66 11 2 1 43.609 87.217 0.448 2.91 48 10.0 0.4 67 8 8 0 44.042 88.083 0.451 2.88 12 674.4 405.3 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 1 2 8.657 17.313 5.11776 157.8 5.4 5.5 5.6 2 2 2 0 10.009 20.017 4.43211 136.6 4.7 4.7 5.6 3 3 2 1 13.292 26.583 3.35036 106.3 3.7 3.7 5.6 4 4 0 0 14.228 28.456 3.13398 1561.6 53.7 53.9 5.6 5 4 2 0 15.95 31.9 2.80311 2905.8 100.0 100.0 5.6 6 3 3 2 16.751 33.501 2.67266 538.6 18.5 18.5 5.7 7 2 2 4 17.519 35.038 2.55888 1891.0 65.1 64.9 5.7 8 4 3 1 18.259 36.518 2.45849 350.1 12.0 12.0 5.7 9 5 2 1 19.667 39.334 2.28873 93.3 3.2 3.2 5.7 10 1 1 6 22.258 44.516 2.03359 218.3 7.5 7.4 5.7 11 6 2 0 22.869 45.737 1.9821 170.3 5.9 5.8 5.7 12 6 3 1 24.629 49.259 1.84832 35.5 1.2 1.2 5.7 13 4 4 4 25.196 50.391 1.8094 273.6 9.4 9.2 5.8 14 6 4 0 26.301 52.603 1.73842 1054.5 36.3 35.5 5.8 15 6 4 2 27.375 54.751 1.67518 2196.8 75.6 73.8 5.8 16 7 3 2 28.936 57.871 1.59206 36.2 1.2 1.2 5.8 17 8 0 0 29.444 58.887 1.56699 367.9 12.7 12.3 5.8 18 7 4 1 29.946 59.893 1.54306 36.1 1.2 1.2 5.8 19 6 5 3 30.937 61.874 1.49833 71.8 2.5 2.4 5.8 20 7 5 2 32.866 65.732 1.41941 39.1 1.3 1.3 5.9 21 8 4 0 33.339 66.678 1.40156 467.7 16.1 15.4 5.9 22 8 4 2 34.275 68.549 1.36778 627.3 21.6 20.6 5.9 23 9 2 1 34.738 69.476 1.35178 75.5 2.6 2.5 5.9 24 6 6 4 35.199 70.397 1.33633 330.8 11.4 10.8 5.9 25 7 5 4 35.657 71.313 1.3214 57.9 2.0 1.9 5.9 26 9 4 1 37.466 74.931 1.26632 75.9 2.6 2.5 6.0 27 8 6 4 41.437 82.873 1.16393 509.0 17.5 16.2 6.1 28 10 4 2 42.307 84.615 1.14437 514.8 17.7 16.4 6.1 29 8 8 0 44.042 88.083 1.10803 405.3 13.9 12.8 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) |