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 4, t-garnet (Ca,Na)(3)Mn(2)(V,As)(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 Fianel mine, Switzerland. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 12.5342 alpha = 90.0 b = 12.5342 beta = 90.0 c = 12.5342 gamma = 90.0 Unit cell volume (cub. angs.) = 1969.2 Molar volume ( cub.cm/mol.) = 148.27 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 = 0.68, Na = 0.32 2 0.375 0.0 0.25 0.0 V = 0.52, As = 0.46, Si = 0.01 3 0.0 0.0 0.0 0.0 Mn = 0.97, Mn = 0.0 4 0.0397 0.0537 0.6588 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 0.0397 0.0537 0.6588 5 1 0.875 0.0 0.75 6 2 0.625 0.0 0.75 7 4 0.9603 0.9463 0.3412 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 0.6963 0.2897 0.4088 18 4 0.4603 0.9463 0.1588 19 4 0.8037 0.7103 0.9088 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 0.8037 0.2103 0.0912 27 4 0.5397 0.0537 0.8412 28 4 0.6963 0.7897 0.5912 29 3 0.0 0.0 0.5 30 4 0.9603 0.0537 0.1588 31 4 0.0397 0.9463 0.8412 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 0.3037 0.2897 0.9088 40 4 0.5397 0.9463 0.6588 41 4 0.1963 0.7103 0.4088 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 0.1963 0.2103 0.5912 47 4 0.4603 0.0537 0.3412 48 4 0.3037 0.7897 0.0912 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 0.4603 0.4463 0.8412 53 1 0.625 0.5 0.75 54 2 0.875 0.5 0.75 55 4 0.5397 0.5537 0.1588 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 0.0397 0.5537 0.3412 60 1 0.875 0.5 0.25 61 2 0.625 0.5 0.25 62 4 0.9603 0.4463 0.6588 63 3 0.5 0.5 0.0 64 4 0.5397 0.4463 0.3412 65 4 0.4603 0.5537 0.6588 66 3 0.0 0.5 0.5 67 4 0.9603 0.5537 0.8412 68 4 0.0397 0.4463 0.1588 69 1 0.0 0.25 0.125 70 2 0.0 0.25 0.375 71 4 0.0537 0.6588 0.0397 72 4 0.6588 0.0397 0.0537 73 1 0.0 0.75 0.875 74 2 0.0 0.75 0.625 75 4 0.9463 0.3412 0.9603 76 4 0.3412 0.9603 0.9463 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 0.2897 0.4088 0.6963 82 4 0.4088 0.6963 0.2897 83 4 0.9463 0.1588 0.4603 84 4 0.1588 0.4603 0.9463 85 4 0.7103 0.9088 0.8037 86 4 0.9088 0.8037 0.7103 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 0.2103 0.0912 0.8037 92 4 0.0912 0.8037 0.2103 93 4 0.0537 0.8412 0.5397 94 4 0.8412 0.5397 0.0537 95 4 0.7897 0.5912 0.6963 96 4 0.5912 0.6963 0.7897 97 4 0.0537 0.1588 0.9603 98 4 0.1588 0.9603 0.0537 99 4 0.9463 0.8412 0.0397 100 4 0.8412 0.0397 0.9463 101 1 0.5 0.25 0.375 102 2 0.5 0.25 0.625 103 4 0.2897 0.9088 0.3037 104 4 0.9088 0.3037 0.2897 105 4 0.9463 0.6588 0.5397 106 4 0.6588 0.5397 0.9463 107 4 0.7103 0.4088 0.1963 108 4 0.4088 0.1963 0.7103 109 1 0.5 0.25 0.875 110 2 0.5 0.25 0.125 111 4 0.2103 0.5912 0.1963 112 4 0.5912 0.1963 0.2103 113 4 0.0537 0.3412 0.4603 114 4 0.3412 0.4603 0.0537 115 4 0.7897 0.0912 0.3037 116 4 0.0912 0.3037 0.7897 117 4 0.4463 0.8412 0.4603 118 4 0.8412 0.4603 0.4463 119 4 0.5537 0.1588 0.5397 120 4 0.1588 0.5397 0.5537 121 4 0.5537 0.3412 0.0397 122 4 0.3412 0.0397 0.5537 123 4 0.4463 0.6588 0.9603 124 4 0.6588 0.9603 0.4463 125 4 0.4463 0.3412 0.5397 126 4 0.3412 0.5397 0.4463 127 4 0.5537 0.6588 0.4603 128 4 0.6588 0.4603 0.5537 129 4 0.5537 0.8412 0.9603 130 4 0.8412 0.9603 0.5537 131 4 0.4463 0.1588 0.0397 132 4 0.1588 0.0397 0.4463 133 3 0.25 0.25 0.75 134 3 0.25 0.75 0.25 135 4 0.3037 0.2103 0.4088 136 4 0.1963 0.7897 0.9088 137 4 0.1963 0.2897 0.0912 138 4 0.3037 0.7103 0.5912 139 3 0.75 0.25 0.25 140 3 0.75 0.75 0.75 141 4 0.6963 0.2103 0.9088 142 4 0.8037 0.7897 0.4088 143 4 0.8037 0.2897 0.5912 144 4 0.6963 0.7103 0.0912 145 4 0.7103 0.0912 0.6963 146 4 0.5912 0.8037 0.2897 147 4 0.2897 0.5912 0.8037 148 4 0.0912 0.6963 0.7103 149 4 0.7897 0.4088 0.8037 150 4 0.9088 0.6963 0.2103 151 4 0.2103 0.9088 0.6963 152 4 0.4088 0.8037 0.7897 153 4 0.7103 0.5912 0.3037 154 4 0.0912 0.1963 0.2897 155 4 0.2897 0.0912 0.1963 156 4 0.5912 0.3037 0.7103 157 4 0.7897 0.9088 0.1963 158 4 0.4088 0.3037 0.2103 159 4 0.2103 0.4088 0.3037 160 4 0.9088 0.1963 0.7897 X-ray density (g/cm cub.) = 3.95 MU (1/cm) = 496.726 Mass attenuation coefficient (cm**2/g) = 125.685 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 2.5455 4 2.5455 4 2.454 4 2.5455 4 2.5455 4 2.454 4 2 V ,As ,Si 2.496 4 1.7035 4 1.7035 4 1.7035 4 1.7035 4 3 Mn ,Mn 2.724 6 2.1598 4 2.1598 4 2.1598 4 2.1598 4 2.1598 4 2.1598 4 4 O 3.264 9 2.6529 4 2.9017 4 3.0497 4 2.8441 4 3.0591 4 3.0497 4 3.0591 4 2.8441 4 2.9283 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 8.658 17.315 0.098 85.33 24 100.5 533.3 2 2 2 0 10.01 20.02 0.113 63.28 12 37.6 27.6 3 3 2 1 13.294 26.587 0.149 34.98 48 89.5 347.1 4 4 0 0 14.23 28.46 0.16 30.27 6 606.0 1720.2 5 4 2 0 15.952 31.904 0.178 23.69 24 509.7 3809.9 6 3 3 2 16.753 33.506 0.187 21.31 24 236.9 740.1 7 2 2 4 17.521 35.043 0.195 19.32 24 421.9 2128.8 8 4 3 1 18.262 36.523 0.203 17.65 48 126.9 351.8 9 5 2 1 19.67 39.34 0.218 14.98 48 36.6 24.9 10 4 4 0 20.343 40.686 0.226 13.9 12 41.1 7.3 11 1 1 6 22.261 44.522 0.246 11.36 24 102.1 73.2 12 5 3 2 22.261 44.522 0.246 11.36 48 50.6 36.0 13 6 2 0 22.872 45.744 0.252 10.68 24 129.0 110.1 14 5 4 1 23.47 46.94 0.259 10.08 48 30.2 11.4 15 6 3 1 24.633 49.266 0.271 9.03 48 85.5 81.8 16 4 4 4 25.199 50.399 0.276 8.57 8 477.4 403.2 17 5 4 3 25.756 51.513 0.282 8.16 48 29.9 9.1 18 6 4 0 26.305 52.61 0.288 7.77 24 515.2 1277.4 19 3 3 6 26.846 53.692 0.293 7.42 24 7.7 0.3 20 5 5 2 26.846 53.692 0.293 7.42 24 44.9 9.3 21 7 2 1 26.846 53.692 0.293 7.42 48 46.3 19.7 22 6 4 2 27.379 54.759 0.299 7.1 48 520.2 2377.9 23 6 5 1 28.94 57.88 0.314 6.26 48 64.4 32.2 24 7 3 2 28.94 57.88 0.314 6.26 48 85.6 56.8 25 8 0 0 29.448 58.896 0.319 6.02 6 692.6 446.8 26 7 4 1 29.951 59.902 0.324 5.79 48 72.5 37.7 27 8 2 0 30.449 60.897 0.329 5.59 24 40.0 5.5 28 6 5 3 30.942 61.883 0.334 5.39 48 134.2 120.2 29 2 2 8 31.43 62.86 0.338 5.21 24 55.8 10.0 30 6 6 0 31.43 62.86 0.338 5.21 12 32.7 1.7 31 7 4 3 31.914 63.829 0.343 5.04 48 33.7 7.1 32 8 3 1 31.914 63.829 0.343 5.04 48 27.2 4.6 33 7 5 2 32.871 65.742 0.352 4.72 48 108.6 68.9 34 8 4 0 33.344 66.688 0.357 4.58 24 424.0 509.9 35 8 4 2 34.28 68.56 0.366 4.32 48 390.3 815.5 36 5 5 6 34.743 69.487 0.37 4.21 24 4.1 0.0 37 7 6 1 34.743 69.487 0.37 4.21 48 143.1 106.6 38 9 2 1 34.743 69.487 0.37 4.21 48 51.6 13.9 39 6 6 4 35.204 70.408 0.374 4.1 24 380.1 366.3 40 7 5 4 35.662 71.325 0.378 3.99 48 79.0 30.8 41 8 5 1 35.662 71.325 0.378 3.99 48 72.7 26.1 42 7 6 3 36.571 73.142 0.387 3.8 48 46.4 10.2 43 9 3 2 36.571 73.142 0.387 3.8 48 25.8 3.1 44 4 4 8 37.022 74.045 0.391 3.72 24 45.3 4.7 45 8 5 3 37.471 74.943 0.395 3.63 48 88.8 35.5 46 9 4 1 37.471 74.943 0.395 3.63 48 94.5 40.2 47 8 6 0 37.919 75.837 0.399 3.56 24 14.2 0.4 48 1 1 10 38.364 76.728 0.403 3.49 24 108.4 25.4 49 7 7 2 38.364 76.728 0.403 3.49 24 13.6 0.4 50 8 6 2 38.808 77.616 0.407 3.42 48 44.2 8.3 51 10 2 0 38.808 77.616 0.407 3.42 24 96.2 19.6 52 9 4 3 39.25 78.501 0.411 3.35 48 77.3 24.8 53 7 6 5 40.131 80.262 0.418 3.24 48 1.3 0.0 54 9 5 2 40.131 80.262 0.418 3.24 48 74.1 22.0 55 10 3 1 40.131 80.262 0.418 3.24 48 48.6 9.5 56 8 7 1 41.007 82.014 0.426 3.14 48 13.6 0.7 57 8 6 4 41.444 82.887 0.43 3.09 48 329.5 415.6 58 10 4 0 41.444 82.887 0.43 3.09 24 364.4 254.1 59 3 3 10 41.879 83.759 0.433 3.05 24 0.9 0.0 60 9 6 1 41.879 83.759 0.433 3.05 48 59.2 13.2 61 10 4 2 42.314 84.629 0.437 3.01 48 389.8 566.1 62 8 7 3 42.749 85.497 0.441 2.97 48 39.0 5.6 63 9 5 4 42.749 85.497 0.441 2.97 48 30.3 3.4 64 9 6 3 43.616 87.232 0.448 2.91 48 27.9 2.8 65 10 5 1 43.616 87.232 0.448 2.91 48 37.8 5.2 66 11 2 1 43.616 87.232 0.448 2.91 48 36.1 4.7 67 8 8 0 44.049 88.098 0.451 2.88 12 737.7 485.2 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 8.658 17.315 5.11707 533.3 14.0 14.2 5.6 2 3 2 1 13.294 26.587 3.34991 347.1 9.1 9.1 5.6 3 4 0 0 14.23 28.46 3.13355 1720.2 45.1 45.3 5.6 4 4 2 0 15.952 31.904 2.80273 3809.9 100.0 100.0 5.6 5 3 3 2 16.753 33.506 2.6723 740.1 19.4 19.4 5.7 6 2 2 4 17.521 35.043 2.55853 2128.8 55.9 55.7 5.7 7 4 3 1 18.262 36.523 2.45816 351.8 9.2 9.2 5.7 8 1 1 6 22.261 44.522 2.03332 109.3 2.9 2.8 5.7 9 6 2 0 22.872 45.744 1.98183 110.1 2.9 2.8 5.7 10 6 3 1 24.633 49.266 1.84807 81.8 2.1 2.1 5.7 11 4 4 4 25.199 50.399 1.80916 403.2 10.6 10.4 5.8 12 6 4 0 26.305 52.61 1.73818 1277.4 33.5 32.8 5.8 13 6 4 2 27.379 54.759 1.67495 2377.9 62.4 60.9 5.8 14 7 3 2 28.94 57.88 1.59184 88.9 2.3 2.3 5.8 15 8 0 0 29.448 58.896 1.56677 446.8 11.7 11.4 5.8 16 6 5 3 30.942 61.883 1.49812 120.2 3.2 3.0 5.8 17 7 5 2 32.871 65.742 1.41922 68.9 1.8 1.7 5.9 18 8 4 0 33.344 66.688 1.40137 509.9 13.4 12.8 5.9 19 8 4 2 34.28 68.56 1.36759 815.5 21.4 20.4 5.9 20 7 6 1 34.743 69.487 1.3516 120.5 3.2 3.0 5.9 21 6 6 4 35.204 70.408 1.33615 366.3 9.6 9.2 5.9 22 7 5 4 35.662 71.325 1.32122 57.0 1.5 1.4 5.9 23 9 4 1 37.471 74.943 1.26615 75.6 2.0 1.9 6.0 24 8 6 4 41.444 82.887 1.16377 669.7 17.6 16.3 6.1 25 10 4 2 42.314 84.629 1.14421 566.1 14.9 13.7 6.1 26 8 8 0 44.049 88.098 1.10788 485.2 12.7 11.7 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) |