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 *** *********************** UNGEMACHITE 1, g-ungemachite K(3)Na(8)Fe'''[SO(4)](6)[NO(3)](2).6H(2)O Hexagonal R 3(-) Z = 3 R =0.039 NR =1421 6 .2 .1990 Ref.Str.: L.A. Groat, F.C. Hawthorne (1986) * Amer. Mineral., 71, 826-829 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.898 alpha = 90.0 b = 10.898 beta = 90.0 c = 24.989 gamma = 120.0 Unit cell volume (cub. angs.) = 2570.24 Molar volume ( cub.cm/mol.) = 516.05 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Fe = 1.00 2 0.3461 0.1775 0.2781 0.0 S = 1.00 3 0.3333 0.6667 0.0951 0.0 N = 1.00 4 0.5 0.0 0.0 0.0 K = 1.00 5 0.0 0.0 0.1285 0.0 Na = 1.00 6 0.644 0.817 0.0907 0.0 Na = 1.00 7 0.5046 0.2737 0.283 0.0 O = 1.00 8 0.2824 0.1394 0.3312 0.0 O = 1.00 9 0.2953 0.26 0.2489 0.0 O = 1.00 10 0.3212 0.0515 0.2485 0.0 O = 1.00 11 0.12 0.8994 0.17 0.0 O = 1.00 12 0.4016 0.799 0.0951 0.0 O = 1.00 13 0.774 0.819 0.192 0.0 H = 1.00 14 0.772 0.934 0.19 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3461 0.1775 0.2781 3 3 0.3333 0.6667 0.0951 4 4 0.5 0.0 0.0 5 5 0.0 0.0 0.1285 6 6 0.644 0.817 0.0907 7 7 0.5046 0.2737 0.283 8 8 0.2824 0.1394 0.3312 9 9 0.2953 0.26 0.2489 10 10 0.3212 0.0515 0.2485 11 11 0.12 0.8994 0.17 12 12 0.4016 0.799 0.0951 13 13 0.774 0.819 0.192 14 14 0.772 0.934 0.19 15 2 0.8225 0.1686 0.2781 16 2 0.8314 0.6539 0.2781 17 4 0.0 0.5 0.0 18 4 0.5 0.5 0.0 19 6 0.183 0.827 0.0907 20 6 0.173 0.356 0.0907 21 7 0.7263 0.2309 0.283 22 7 0.7691 0.4954 0.283 23 8 0.8606 0.143 0.3312 24 8 0.857 0.7176 0.3312 25 9 0.74 0.0353 0.2489 26 9 0.9647 0.7047 0.2489 27 10 0.9485 0.2697 0.2485 28 10 0.7303 0.6788 0.2485 29 11 0.1006 0.2206 0.17 30 11 0.7794 0.88 0.17 31 12 0.201 0.6026 0.0951 32 12 0.3974 0.5984 0.0951 33 13 0.181 0.955 0.192 34 13 0.045 0.226 0.192 35 14 0.066 0.838 0.19 36 14 0.162 0.228 0.19 37 1 0.6667 0.3333 0.3333 38 1 0.3333 0.6667 0.6667 39 2 0.4892 0.5019 0.6114 40 2 0.1647 0.3206 0.9448 41 3 0.0 0.0 0.4284 42 3 0.6667 0.3333 0.7618 43 4 0.6667 0.8333 0.3333 44 4 0.8333 0.1667 0.6667 45 5 0.6667 0.3333 0.4618 46 5 0.3333 0.6667 0.7952 47 6 0.8497 0.1603 0.424 48 6 0.5063 0.0227 0.7574 49 7 0.393 0.5642 0.6164 50 7 0.1024 0.1621 0.9497 51 8 0.5273 0.4763 0.6645 52 8 0.1903 0.3843 0.9979 53 9 0.4067 0.3686 0.5822 54 9 0.298 0.3714 0.9156 55 10 0.6152 0.603 0.5818 56 10 0.0636 0.3455 0.9152 57 11 0.7673 0.5539 0.5033 58 11 0.1127 0.5467 0.8367 59 12 0.8677 0.9359 0.4284 60 12 0.7307 0.2651 0.7618 61 13 0.8477 0.2883 0.5253 62 13 0.3783 0.8927 0.8587 63 14 0.7327 0.1713 0.5233 64 14 0.4953 0.8947 0.8567 65 2 0.4981 0.9872 0.6114 66 2 0.6794 0.8442 0.9448 67 2 0.0128 0.5108 0.6114 68 2 0.1558 0.8352 0.9448 69 4 0.1667 0.8333 0.3333 70 4 0.8333 0.6667 0.6667 71 4 0.1667 0.3333 0.3333 72 4 0.3333 0.1666 0.6667 73 6 0.8397 0.6893 0.424 74 6 0.9773 0.4837 0.7574 75 6 0.3107 0.1503 0.424 76 6 0.5163 0.4936 0.7574 77 7 0.4358 0.8287 0.6164 78 7 0.8379 0.9404 0.9497 79 7 0.1713 0.607 0.6164 80 7 0.0596 0.8975 0.9497 81 8 0.5237 0.0509 0.6645 82 8 0.6157 0.8061 0.9979 83 8 0.9491 0.4727 0.6645 84 8 0.1939 0.8097 0.9979 85 9 0.6314 0.038 0.5822 86 9 0.6286 0.9267 0.9156 87 9 0.962 0.5933 0.5822 88 9 0.0733 0.702 0.9156 89 10 0.397 0.0121 0.5818 90 10 0.6545 0.7182 0.9152 91 10 0.9879 0.3848 0.5818 92 10 0.2818 0.9363 0.9152 93 11 0.4461 0.2133 0.5033 94 11 0.4533 0.5661 0.8367 95 11 0.7867 0.2327 0.5033 96 11 0.4339 0.8872 0.8367 97 12 0.0641 0.9317 0.4284 98 12 0.7349 0.4657 0.7618 99 12 0.0683 0.1323 0.4284 100 12 0.5343 0.2692 0.7618 101 13 0.7117 0.5593 0.5253 102 13 0.1073 0.4857 0.8587 103 13 0.4407 0.1523 0.5253 104 13 0.5143 0.6216 0.8587 105 14 0.8287 0.5613 0.5233 106 14 0.1053 0.6007 0.8567 107 14 0.4387 0.2673 0.5233 108 14 0.3993 0.5047 0.8567 109 2 0.6539 0.8225 0.7219 110 3 0.6667 0.3333 0.9049 111 5 0.0 0.0 0.8715 112 6 0.356 0.183 0.9093 113 7 0.4954 0.7263 0.717 114 8 0.7176 0.8606 0.6688 115 9 0.7047 0.74 0.7511 116 10 0.6788 0.9485 0.7515 117 11 0.88 0.1006 0.83 118 12 0.5984 0.201 0.9049 119 13 0.226 0.181 0.808 120 14 0.228 0.066 0.81 121 2 0.1775 0.8314 0.7219 122 2 0.1686 0.3461 0.7219 123 6 0.817 0.173 0.9093 124 6 0.827 0.644 0.9093 125 7 0.2737 0.7691 0.717 126 7 0.2309 0.5046 0.717 127 8 0.1394 0.857 0.6688 128 8 0.143 0.2824 0.6688 129 9 0.26 0.9647 0.7511 130 9 0.0353 0.2953 0.7511 131 10 0.0515 0.7303 0.7515 132 10 0.2697 0.3212 0.7515 133 11 0.8994 0.7794 0.83 134 11 0.2206 0.12 0.83 135 12 0.799 0.3974 0.9049 136 12 0.6026 0.4016 0.9049 137 13 0.819 0.045 0.808 138 13 0.955 0.774 0.808 139 14 0.934 0.162 0.81 140 14 0.838 0.772 0.81 141 2 0.5108 0.4981 0.3886 142 2 0.8353 0.6794 0.0552 143 3 0.0 0.0 0.5716 144 3 0.3333 0.6667 0.2382 145 5 0.3333 0.6667 0.5382 146 5 0.6667 0.3333 0.2048 147 6 0.1503 0.8397 0.576 148 6 0.4937 0.9773 0.2426 149 7 0.607 0.4358 0.3836 150 7 0.8976 0.8379 0.0503 151 8 0.4727 0.5237 0.3355 152 8 0.8097 0.6157 0.0021 153 9 0.5933 0.6314 0.4178 154 9 0.702 0.6286 0.0844 155 10 0.3848 0.397 0.4182 156 10 0.9364 0.6545 0.0848 157 11 0.2327 0.4461 0.4967 158 11 0.8873 0.4533 0.1633 159 12 0.1323 0.0641 0.5716 160 12 0.2693 0.7349 0.2382 161 13 0.1523 0.7117 0.4747 162 13 0.6217 0.1073 0.1413 163 14 0.2673 0.8287 0.4767 164 14 0.5047 0.1053 0.1433 165 2 0.5019 0.0128 0.3886 166 2 0.3206 0.1558 0.0552 167 2 0.9872 0.4892 0.3886 168 2 0.8442 0.1648 0.0552 169 6 0.1603 0.3107 0.576 170 6 0.0227 0.5163 0.2426 171 6 0.6893 0.8497 0.576 172 6 0.4837 0.5064 0.2426 173 7 0.5642 0.1713 0.3836 174 7 0.1621 0.0596 0.0503 175 7 0.8287 0.393 0.3836 176 7 0.9404 0.1025 0.0503 177 8 0.4763 0.9491 0.3355 178 8 0.3843 0.1939 0.0021 179 8 0.0509 0.5273 0.3355 180 8 0.8061 0.1903 0.0021 181 9 0.3686 0.962 0.4178 182 9 0.3714 0.0733 0.0844 183 9 0.038 0.4067 0.4178 184 9 0.9267 0.298 0.0844 185 10 0.603 0.9879 0.4182 186 10 0.3455 0.2818 0.0848 187 10 0.0121 0.6152 0.4182 188 10 0.7182 0.0637 0.0848 189 11 0.5539 0.7867 0.4967 190 11 0.5467 0.4339 0.1633 191 11 0.2133 0.7673 0.4967 192 11 0.5661 0.1128 0.1633 193 12 0.9359 0.0683 0.5716 194 12 0.2651 0.5343 0.2382 195 12 0.9317 0.8677 0.5716 196 12 0.4657 0.7308 0.2382 197 13 0.2883 0.4407 0.4747 198 13 0.8927 0.5143 0.1413 199 13 0.5593 0.8477 0.4747 200 13 0.4857 0.3784 0.1413 201 14 0.1713 0.4387 0.4767 202 14 0.8947 0.3993 0.1433 203 14 0.5613 0.7327 0.4767 204 14 0.6007 0.4953 0.1433 X-ray density (g/cm cub.) = 2.26 MU (1/cm) = 142.339 Mass attenuation coefficient (cm**2/g) = 63.031 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 2.592 6 1.9934 7 1.9936 7 1.9935 7 1.9934 7 1.9936 7 1.9935 7 2 S 1.98 4 1.5123 7 1.4581 8 1.4646 9 1.4607 10 3 N 1.992 3 1.2491 12 1.2491 12 1.2493 12 4 K 3.228 10 3.0408 12 2.954 8 2.9177 8 2.8594 9 2.9967 10 3.0408 12 2.954 8 2.9177 8 2.8594 9 2.9967 10 5 Na 2.808 6 2.3284 11 2.3283 11 2.3283 11 2.4925 7 2.4926 7 2.4926 7 6 Na 2.808 6 2.5516 12 2.3585 11 2.5509 12 2.3358 8 2.436 9 2.3932 10 7 O 3.264 8 2.431 8 2.369 9 2.4008 10 2.68 7 2.68 7 2.9517 7 3.1945 8 2.9517 7 8 O 3.264 4 2.431 7 2.4064 9 2.4023 10 3.1945 7 9 O 3.264 6 2.369 7 2.4064 8 2.4257 10 2.7682 11 3.2368 11 3.1785 12 10 O 3.264 6 2.4008 7 2.4023 8 2.4257 9 2.7873 11 3.2148 12 3.2117 11 11 O 3.264 4 2.7873 10 2.7682 9 3.2116 10 3.2368 9 12 O 3.264 4 2.1637 12 2.1637 12 3.1785 9 3.2151 10 13 H 1.632 1 0.8417 11 14 H 1.632 1 0.8063 11 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 1 5.814 11.629 0.057 191.9 6 143.9 360.7 2 0 0 3 6.164 12.329 0.06 170.48 2 306.8 485.9 3 1 0 -2 6.821 13.642 0.066 138.82 6 162.5 332.8 4 1 1 0 9.448 18.896 0.092 71.3 6 56.4 20.6 5 1 0 4 9.887 19.774 0.096 64.92 6 16.2 1.5 6 2 0 -1 11.122 22.244 0.108 50.85 6 72.7 24.4 7 1 1 -3 11.312 22.624 0.11 49.09 6 62.3 17.3 8 1 1 3 11.312 22.624 0.11 49.09 6 102.8 47.1 9 1 0 -5 11.684 23.368 0.113 45.88 6 15.5 1.0 10 2 0 2 11.69 23.38 0.113 45.83 6 170.2 120.6 11 0 0 6 12.402 24.803 0.12 40.49 2 229.9 64.8 12 2 0 -4 13.742 27.483 0.133 32.6 6 155.2 71.3 13 1 2 -1 14.672 29.344 0.142 28.36 6 68.9 12.2 14 2 1 1 14.672 29.344 0.142 28.36 6 63.9 10.5 15 2 0 5 15.111 30.222 0.146 26.62 6 546.8 723.0 16 1 2 2 15.115 30.231 0.146 26.61 6 151.6 55.6 17 2 1 -2 15.115 30.231 0.146 26.61 6 191.3 88.4 18 1 0 7 15.538 31.077 0.15 25.07 6 158.8 57.4 19 1 1 -6 15.683 31.366 0.151 24.58 6 102.3 23.4 20 1 1 6 15.683 31.366 0.151 24.58 6 65.4 9.6 21 3 0 0 16.518 33.036 0.159 21.97 6 37.8 2.9 22 1 2 -4 16.783 33.565 0.161 21.23 6 116.1 26.0 23 2 1 4 16.783 33.565 0.161 21.23 6 118.3 27.0 24 1 0 -8 17.555 35.111 0.169 19.24 6 237.8 98.8 25 3 0 -3 17.693 35.387 0.17 18.92 6 133.6 30.7 26 3 0 3 17.693 35.387 0.17 18.92 6 12.3 0.3 27 1 2 5 17.943 35.885 0.172 18.35 6 152.0 38.5 28 2 1 -5 17.943 35.885 0.172 18.35 6 151.6 38.3 29 2 0 -7 18.311 36.622 0.176 17.55 6 262.3 109.7 30 0 0 9 18.793 37.586 0.18 16.57 2 66.9 2.2 31 2 2 0 19.166 38.332 0.184 15.87 6 584.8 492.9 32 2 0 8 20.084 40.169 0.192 14.3 6 333.7 144.7 33 1 3 1 20.095 40.19 0.192 14.28 6 138.1 24.7 34 3 1 -1 20.095 40.19 0.192 14.28 6 144.4 27.0 35 2 2 -3 20.207 40.415 0.193 14.11 6 323.7 134.3 36 2 2 3 20.207 40.415 0.193 14.11 6 249.5 79.8 37 1 3 -2 20.434 40.868 0.195 13.76 6 8.5 0.1 38 3 1 2 20.434 40.868 0.195 13.76 6 27.7 1.0 39 1 2 -7 20.761 41.523 0.198 13.28 6 180.1 39.1 40 2 1 7 20.761 41.523 0.198 13.28 6 80.0 7.7 41 3 0 -6 20.874 41.748 0.199 13.12 6 185.3 40.9 42 3 0 6 20.874 41.748 0.199 13.12 6 50.9 3.1 43 1 1 -9 21.196 42.392 0.202 12.68 6 73.2 6.2 44 1 1 9 21.196 42.392 0.202 12.68 6 80.9 7.5 45 1 0 10 21.733 43.465 0.207 11.99 6 136.8 20.4 46 1 3 4 21.746 43.492 0.207 11.97 6 148.4 23.9 47 3 1 -4 21.746 43.492 0.207 11.97 6 88.8 8.6 48 1 2 8 22.372 44.744 0.213 11.23 6 34.0 1.2 49 2 1 -8 22.372 44.744 0.213 11.23 6 79.9 6.5 50 4 0 1 22.382 44.764 0.213 11.22 6 26.2 0.7 51 1 3 -5 22.69 45.379 0.216 10.88 6 69.8 4.8 52 3 1 5 22.69 45.379 0.216 10.88 6 65.9 4.3 53 4 0 -2 22.693 45.386 0.216 10.87 6 130.1 16.7 54 2 2 -6 23.098 46.197 0.219 10.45 6 102.6 10.0 55 2 2 6 23.098 46.197 0.219 10.45 6 35.0 1.2 56 1 0 -11 23.89 47.78 0.226 9.68 6 52.7 2.4 57 2 0 -10 23.893 47.786 0.226 9.68 6 109.4 10.5 58 4 0 4 23.905 47.811 0.227 9.67 6 330.1 95.6 59 2 3 -1 24.497 48.995 0.232 9.14 6 0.5 0.0 60 3 2 1 24.497 48.995 0.232 9.14 6 73.4 4.5 61 4 0 -5 24.785 49.57 0.234 8.9 6 228.9 42.4 62 2 3 2 24.788 49.576 0.234 8.9 6 14.3 0.2 63 3 2 -2 24.788 49.576 0.234 8.9 6 95.5 7.4 64 1 3 7 25.07 50.14 0.237 8.67 6 29.3 0.7 65 3 1 -7 25.07 50.14 0.237 8.67 6 71.9 4.1 66 0 0 12 25.438 50.875 0.24 8.39 2 496.3 62.6 67 3 0 -9 25.447 50.893 0.24 8.39 6 101.0 7.8 68 3 0 9 25.447 50.893 0.24 8.39 6 180.4 24.8 69 1 4 0 25.741 51.482 0.243 8.17 6 108.5 8.7 70 4 1 0 25.741 51.482 0.243 8.17 6 109.5 8.9 71 2 0 11 25.912 51.823 0.244 8.05 6 56.3 2.3 72 1 2 -10 25.915 51.829 0.244 8.04 6 132.7 12.9 73 2 1 10 25.915 51.829 0.244 8.04 6 115.1 9.7 74 2 3 -4 25.926 51.852 0.244 8.04 6 40.9 1.2 75 3 2 4 25.926 51.852 0.244 8.04 6 114.4 9.6 76 1 3 -8 26.476 52.953 0.249 7.66 6 56.1 2.2 77 3 1 8 26.476 52.953 0.249 7.66 6 11.4 0.1 78 1 4 -3 26.576 53.152 0.25 7.6 6 167.2 19.3 79 1 4 3 26.576 53.152 0.25 7.6 6 19.3 0.3 80 4 1 -3 26.576 53.152 0.25 7.6 6 1.8 0.0 81 4 1 3 26.576 53.152 0.25 7.6 6 93.5 6.0 82 2 3 5 26.757 53.514 0.252 7.48 6 24.5 0.4 83 3 2 -5 26.757 53.514 0.252 7.48 6 77.4 4.1 84 4 0 7 27.027 54.054 0.254 7.31 6 95.9 6.1 85 1 1 -12 27.376 54.752 0.257 7.1 6 113.6 8.3 86 1 1 12 27.376 54.752 0.257 7.1 6 98.3 6.2 87 2 2 -9 27.384 54.769 0.257 7.09 6 157.1 15.9 88 2 2 9 27.384 54.769 0.257 7.09 6 161.3 16.8 89 1 2 11 27.827 55.653 0.261 6.84 6 61.4 2.3 90 2 1 -11 27.827 55.653 0.261 6.84 6 37.9 0.9 91 1 0 13 28.351 56.703 0.265 6.56 6 187.3 20.9 92 4 0 -8 28.365 56.73 0.266 6.55 6 588.9 206.3 93 5 0 -1 28.373 56.747 0.266 6.55 6 51.0 1.5 94 5 0 2 28.636 57.272 0.268 6.41 6 237.1 32.7 95 2 3 -7 28.891 57.783 0.27 6.28 6 163.9 15.3 96 3 2 7 28.891 57.783 0.27 6.28 6 149.9 12.8 97 1 4 -6 28.98 57.96 0.271 6.24 6 201.5 23.0 98 1 4 6 28.98 57.96 0.271 6.24 6 64.7 2.4 99 4 1 -6 28.98 57.96 0.271 6.24 6 58.4 1.9 100 4 1 6 28.98 57.96 0.271 6.24 6 166.7 15.8 101 3 3 0 29.502 59.004 0.275 5.99 6 108.1 6.4 102 1 3 10 29.661 59.321 0.277 5.92 6 0.4 0.0 103 3 1 -10 29.661 59.321 0.277 5.92 6 66.7 2.4 104 5 0 -4 29.671 59.342 0.277 5.92 6 67.6 2.5 105 2 0 -13 30.162 60.324 0.281 5.7 6 256.6 34.1 106 2 3 8 30.175 60.351 0.281 5.7 6 152.2 12.0 107 3 2 -8 30.175 60.351 0.281 5.7 6 160.6 13.4 108 2 4 1 30.183 60.366 0.281 5.7 6 128.5 8.5 109 4 2 -1 30.183 60.366 0.281 5.7 6 148.2 11.4 110 3 3 -3 30.267 60.533 0.282 5.66 6 66.8 2.3 111 3 3 3 30.267 60.533 0.282 5.66 6 108.2 6.0 112 5 0 5 30.433 60.867 0.283 5.59 6 20.9 0.2 113 2 4 -2 30.436 60.872 0.283 5.59 6 45.0 1.0 114 4 2 2 30.436 60.872 0.283 5.59 6 118.6 7.1 115 1 0 -14 30.664 61.328 0.285 5.5 6 125.5 7.9 116 3 0 -12 31.004 62.009 0.288 5.37 6 111.1 6.0 117 3 0 12 31.004 62.009 0.288 5.37 6 64.5 2.0 118 1 3 -11 31.422 62.844 0.291 5.21 6 106.4 5.4 119 3 1 11 31.422 62.844 0.291 5.21 6 47.8 1.1 120 4 0 10 31.425 62.849 0.291 5.21 6 89.6 3.8 121 2 4 4 31.435 62.87 0.292 5.21 6 30.9 0.5 122 4 2 -4 31.435 62.87 0.292 5.21 6 2.7 0.0 123 1 2 -13 31.91 63.819 0.295 5.04 6 96.3 4.2 124 2 1 13 31.91 63.819 0.295 5.04 6 64.4 1.9 125 1 5 -1 31.93 63.86 0.296 5.03 6 95.9 4.2 126 5 1 1 31.93 63.86 0.296 5.03 6 196.2 17.6 127 2 4 -5 32.172 64.345 0.298 4.95 6 248.5 27.7 128 4 2 5 32.172 64.345 0.298 4.95 6 193.0 16.7 129 1 5 2 32.175 64.35 0.298 4.95 6 46.5 1.0 130 5 1 -2 32.175 64.35 0.298 4.95 6 38.7 0.7 131 2 0 14 32.396 64.792 0.299 4.87 6 42.2 0.8 132 5 0 -7 32.414 64.827 0.3 4.87 6 157.3 10.9 133 0 0 15 32.474 64.947 0.3 4.85 2 94.8 1.3 134 3 3 -6 32.496 64.993 0.3 4.84 6 176.6 13.7 135 3 3 6 32.496 64.993 0.3 4.84 6 112.8 5.6 136 2 2 -12 32.726 65.453 0.302 4.77 6 155.3 10.4 137 2 2 12 32.726 65.453 0.302 4.77 6 180.8 14.2 138 1 4 -9 32.734 65.468 0.302 4.77 6 166.2 12.0 139 1 4 9 32.734 65.468 0.302 4.77 6 12.4 0.1 140 4 1 -9 32.734 65.468 0.302 4.77 6 22.3 0.2 141 4 1 9 32.734 65.468 0.302 4.77 6 135.2 7.9 142 4 0 -11 33.132 66.264 0.306 4.64 6 6.5 0.0 143 2 3 -10 33.134 66.269 0.306 4.64 6 25.1 0.3 144 3 2 10 33.134 66.269 0.306 4.64 6 19.5 0.2 145 1 5 -4 33.144 66.289 0.306 4.64 6 7.8 0.0 146 5 1 4 33.144 66.289 0.306 4.64 6 17.7 0.1 147 5 0 8 33.619 67.238 0.309 4.5 6 89.5 3.3 148 1 5 5 33.862 67.724 0.311 4.44 6 25.2 0.3 149 5 1 -5 33.862 67.724 0.311 4.44 6 103.3 4.3 150 1 2 14 34.08 68.16 0.313 4.38 6 252.1 25.3 151 2 1 -14 34.08 68.16 0.313 4.38 6 214.1 18.2 152 2 4 7 34.097 68.195 0.313 4.37 6 27.9 0.3 153 4 2 -7 34.097 68.195 0.313 4.37 6 7.6 0.0 154 1 1 -15 34.156 68.312 0.314 4.36 6 18.7 0.1 155 1 1 15 34.156 68.312 0.314 4.36 6 0.9 0.0 156 6 0 0 34.655 69.31 0.318 4.23 6 373.9 53.7 157 2 3 11 34.798 69.596 0.319 4.19 6 69.6 1.8 158 3 2 -11 34.798 69.596 0.319 4.19 6 163.7 10.2 159 1 3 13 35.262 70.524 0.323 4.08 6 47.5 0.8 160 3 1 -13 35.262 70.524 0.323 4.08 6 3.0 0.0 161 2 4 -8 35.274 70.548 0.323 4.08 6 374.7 52.0 162 4 2 8 35.274 70.548 0.323 4.08 6 318.0 37.5 163 3 4 -1 35.281 70.562 0.323 4.08 6 156.1 9.0 164 4 3 1 35.281 70.562 0.323 4.08 6 186.7 12.9 165 6 0 -3 35.358 70.716 0.323 4.06 6 322.3 38.3 166 6 0 3 35.358 70.716 0.323 4.06 6 122.4 5.5 167 1 0 16 35.485 70.971 0.324 4.03 6 121.1 5.4 168 3 4 2 35.514 71.029 0.325 4.03 6 16.8 0.1 169 4 3 -2 35.514 71.029 0.325 4.03 6 35.3 0.5 170 1 5 -7 35.742 71.484 0.327 3.97 6 106.4 4.1 171 5 1 7 35.742 71.484 0.327 3.97 6 62.8 1.4 172 3 3 -9 36.048 72.096 0.329 3.91 6 36.9 0.5 173 3 3 9 36.048 72.096 0.329 3.91 6 1.3 0.0 174 2 5 0 36.289 72.578 0.331 3.86 6 37.0 0.5 175 5 2 0 36.289 72.578 0.331 3.86 6 17.6 0.1 176 5 0 -10 36.431 72.863 0.332 3.83 6 277.3 26.8 177 3 4 -4 36.441 72.882 0.332 3.83 6 93.7 3.1 178 4 3 4 36.441 72.882 0.332 3.83 6 85.4 2.5 179 4 0 13 36.884 73.768 0.336 3.74 6 283.5 27.3 180 1 5 8 36.896 73.792 0.336 3.74 6 3.4 0.0 181 5 1 -8 36.896 73.792 0.336 3.74 6 2.6 0.0 182 2 5 -3 36.979 73.957 0.336 3.72 6 6.2 0.0 183 2 5 3 36.979 73.957 0.336 3.72 6 167.3 9.5 184 5 2 -3 36.979 73.957 0.336 3.72 6 111.5 4.2 185 5 2 3 36.979 73.957 0.336 3.72 6 51.4 0.9 186 2 0 -16 37.104 74.207 0.337 3.7 6 221.7 16.5 187 3 4 5 37.13 74.26 0.337 3.7 6 36.0 0.4 188 4 3 -5 37.13 74.26 0.337 3.7 6 35.7 0.4 189 1 3 -14 37.339 74.679 0.339 3.66 6 0.6 0.0 190 3 1 14 37.339 74.679 0.339 3.66 6 20.7 0.1 191 3 0 -15 37.412 74.824 0.34 3.64 6 74.6 1.8 192 3 0 15 37.412 74.824 0.34 3.64 6 10.9 0.0 193 6 0 -6 37.434 74.867 0.34 3.64 6 36.6 0.4 194 6 0 6 37.434 74.867 0.34 3.64 6 35.4 0.4 195 1 4 -12 37.65 75.299 0.341 3.6 6 72.9 1.7 196 1 4 12 37.65 75.299 0.341 3.6 6 31.2 0.3 197 4 1 -12 37.65 75.299 0.341 3.6 6 19.5 0.1 198 4 1 12 37.65 75.299 0.341 3.6 6 106.9 3.7 199 1 0 -17 38.013 76.025 0.344 3.54 6 82.5 2.2 200 5 0 11 38.032 76.063 0.344 3.54 6 104.5 3.5 201 2 4 10 38.034 76.068 0.344 3.54 6 158.3 8.1 202 4 2 -10 38.034 76.068 0.344 3.54 6 165.2 8.8 203 2 3 -13 38.48 76.96 0.348 3.47 6 141.3 6.3 204 3 2 13 38.48 76.96 0.348 3.47 6 171.1 9.2 205 1 6 1 38.499 76.997 0.348 3.46 6 62.9 1.2 206 6 1 -1 38.499 76.997 0.348 3.46 6 34.2 0.4 207 1 2 -16 38.696 77.393 0.349 3.43 6 0.6 0.0 208 2 1 16 38.696 77.393 0.349 3.43 6 64.8 1.3 209 1 6 -2 38.724 77.449 0.35 3.43 6 72.4 1.6 210 6 1 2 38.724 77.449 0.35 3.43 6 69.2 1.5 211 4 0 -14 38.929 77.858 0.351 3.4 6 62.1 1.2 212 3 4 -7 38.945 77.89 0.351 3.4 6 150.1 7.0 213 4 3 7 38.945 77.89 0.351 3.4 6 81.8 2.1 214 2 2 -15 39.001 78.002 0.352 3.39 6 196.2 11.9 215 2 2 15 39.001 78.002 0.352 3.39 6 232.0 16.6 216 2 5 -6 39.022 78.044 0.352 3.39 6 70.9 1.5 217 2 5 6 39.022 78.044 0.352 3.39 6 14.7 0.1 218 5 2 -6 39.022 78.044 0.352 3.39 6 55.1 0.9 219 5 2 6 39.022 78.044 0.352 3.39 6 28.6 0.3 220 2 0 17 39.594 79.187 0.356 3.31 6 110.4 3.7 221 2 4 -11 39.612 79.225 0.356 3.3 6 136.4 5.6 222 4 2 11 39.612 79.225 0.356 3.3 6 91.8 2.5 223 1 5 -10 39.615 79.229 0.356 3.3 6 17.7 0.1 224 5 1 10 39.615 79.229 0.356 3.3 6 20.1 0.1 225 1 6 4 39.624 79.248 0.356 3.3 6 16.2 0.1 226 6 1 -4 39.624 79.248 0.356 3.3 6 41.7 0.5 227 3 4 8 40.067 80.134 0.36 3.25 6 59.3 1.0 228 4 3 -8 40.067 80.134 0.36 3.25 6 42.2 0.5 229 0 0 18 40.113 80.226 0.36 3.24 2 213.8 4.5 230 1 6 -5 40.295 80.59 0.362 3.22 6 131.7 5.1 231 6 1 5 40.295 80.59 0.362 3.22 6 119.2 4.2 232 2 3 14 40.5 80.999 0.363 3.19 6 124.2 4.5 233 3 2 -14 40.5 80.999 0.363 3.19 6 115.6 3.9 234 3 3 -12 40.803 81.606 0.365 3.16 6 34.3 0.3 235 3 3 12 40.803 81.606 0.365 3.16 6 79.8 1.8 236 6 0 -9 40.81 81.619 0.365 3.16 6 15.9 0.1 237 6 0 9 40.81 81.619 0.365 3.16 6 168.5 8.1 238 4 4 0 41.041 82.083 0.367 3.13 6 466.1 61.8 239 1 2 17 41.158 82.316 0.368 3.12 6 33.9 0.3 240 2 1 -17 41.158 82.316 0.368 3.12 6 0.8 0.0 241 1 5 11 41.177 82.353 0.368 3.12 6 19.0 0.1 242 5 1 -11 41.177 82.353 0.368 3.12 6 84.5 2.0 243 5 0 -13 41.616 83.232 0.371 3.07 6 75.3 1.6 244 3 5 1 41.634 83.269 0.371 3.07 6 21.8 0.1 245 5 3 -1 41.634 83.269 0.371 3.07 6 34.5 0.3 246 7 0 1 41.634 83.269 0.371 3.07 6 8.5 0.0 247 1 1 -18 41.673 83.346 0.372 3.07 6 15.9 0.1 248 1 1 18 41.673 83.346 0.372 3.07 6 21.6 0.1 249 4 4 -3 41.707 83.415 0.372 3.07 6 197.0 10.8 250 4 4 3 41.707 83.415 0.372 3.07 6 168.2 7.9 251 1 3 16 41.828 83.657 0.373 3.05 6 22.2 0.1 252 3 1 -16 41.828 83.657 0.373 3.05 6 39.1 0.4 253 3 5 -2 41.856 83.712 0.373 3.05 6 33.6 0.3 254 5 3 2 41.856 83.712 0.373 3.05 6 97.0 2.6 255 7 0 -2 41.856 83.712 0.373 3.05 6 23.2 0.1 256 1 6 7 42.073 84.146 0.375 3.03 6 4.3 0.0 257 6 1 -7 42.073 84.146 0.375 3.03 6 15.0 0.1 258 2 5 -9 42.365 84.73 0.377 3.01 6 13.8 0.1 259 2 5 9 42.365 84.73 0.377 3.01 6 110.0 3.3 260 5 2 -9 42.365 84.73 0.377 3.01 6 62.7 1.1 261 5 2 9 42.365 84.73 0.377 3.01 6 24.4 0.2 262 3 4 -10 42.732 85.463 0.379 2.98 6 8.3 0.0 263 4 3 10 42.732 85.463 0.379 2.98 6 31.1 0.3 264 3 5 4 42.741 85.482 0.379 2.97 6 57.4 0.9 265 5 3 -4 42.741 85.482 0.379 2.97 6 38.9 0.4 266 7 0 4 42.741 85.482 0.379 2.97 6 37.3 0.4 267 2 4 13 43.166 86.333 0.382 2.94 6 345.8 31.9 268 4 2 -13 43.166 86.333 0.382 2.94 6 294.2 23.1 269 1 6 -8 43.178 86.356 0.383 2.94 6 47.5 0.6 270 6 1 8 43.178 86.356 0.383 2.94 6 16.3 0.1 271 2 6 -1 43.185 86.369 0.383 2.94 6 18.9 0.1 272 6 2 1 43.185 86.369 0.383 2.94 6 29.5 0.2 273 1 0 19 43.366 86.733 0.384 2.93 6 121.7 3.9 274 4 0 16 43.378 86.756 0.384 2.93 6 297.1 23.5 275 3 5 -5 43.403 86.806 0.384 2.92 6 5.8 0.0 276 5 3 5 43.403 86.806 0.384 2.92 6 46.7 0.6 277 7 0 -5 43.403 86.806 0.384 2.92 6 51.8 0.7 278 2 6 2 43.405 86.811 0.384 2.92 6 132.6 4.7 279 6 2 -2 43.405 86.811 0.384 2.92 6 144.5 5.5 280 5 0 14 43.605 87.21 0.386 2.91 6 176.9 8.3 281 1 4 -15 43.676 87.351 0.386 2.91 6 10.3 0.0 282 1 4 15 43.676 87.351 0.386 2.91 6 84.2 1.9 283 4 1 -15 43.676 87.351 0.386 2.91 6 84.5 1.9 284 4 1 15 43.676 87.351 0.386 2.91 6 24.5 0.2 285 4 4 -6 43.696 87.393 0.386 2.9 6 49.8 0.7 286 4 4 6 43.696 87.393 0.386 2.9 6 46.2 0.6 287 1 3 -17 44.257 88.514 0.39 2.87 6 60.1 0.9 288 3 1 17 44.257 88.514 0.39 2.87 6 0.0 0.0 289 3 4 11 44.276 88.551 0.39 2.87 6 114.3 3.4 290 4 3 -11 44.276 88.551 0.39 2.87 6 63.3 1.0 291 2 6 -4 44.287 88.574 0.39 2.87 6 53.9 0.8 292 6 2 4 44.287 88.574 0.39 2.87 6 92.2 2.2 293 1 5 -13 44.711 89.423 0.393 2.84 6 0.9 0.0 294 5 1 13 44.711 89.423 0.393 2.84 6 31.2 0.3 295 3 0 -18 44.768 89.536 0.394 2.84 6 108.4 3.0 296 3 0 18 44.768 89.536 0.394 2.84 6 192.2 9.5 297 2 0 -19 44.911 89.822 0.395 2.83 6 9.9 0.0 298 2 3 -16 44.923 89.845 0.395 2.83 6 7.8 0.0 299 3 2 16 44.923 89.845 0.395 2.83 6 38.3 0.4 300 2 6 5 44.948 89.896 0.395 2.83 6 262.6 17.7 301 6 2 -5 44.948 89.896 0.395 2.83 6 291.7 21.9 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 1 5.814 11.629 8.82921 360.7 41.6 42.1 5.6 2 0 0 3 6.164 12.329 8.32967 485.9 56.0 56.7 5.6 3 1 0 2 6.821 13.642 7.53091 332.8 38.4 38.8 5.6 4 1 1 0 9.448 18.896 5.449 20.6 2.4 2.4 5.6 5 2 0 1 11.122 22.244 4.63702 24.4 2.8 2.8 5.6 6 1 1 3 11.312 22.624 4.55998 64.4 7.4 7.5 5.6 7 2 0 2 11.69 23.38 4.4146 120.6 13.9 14.0 5.6 8 0 0 6 12.402 24.803 4.16483 64.8 7.5 7.5 5.6 9 2 0 4 13.742 27.483 3.76545 71.3 8.2 8.2 5.6 10 1 2 1 14.672 29.344 3.53141 22.7 2.6 2.6 5.6 11 2 0 5 15.111 30.222 3.43116 867.0 100.0 100.0 5.6 12 1 0 7 15.538 31.077 3.33899 57.4 6.6 6.6 5.6 13 1 1 6 15.683 31.366 3.30897 32.9 3.8 3.8 5.6 14 2 1 4 16.783 33.565 3.09777 53.0 6.1 6.1 5.7 15 1 0 8 17.555 35.111 2.96543 98.8 11.4 11.3 5.7 16 3 0 3 17.693 35.387 2.94307 30.9 3.6 3.6 5.7 17 1 2 5 17.943 35.885 2.90348 76.8 8.9 8.8 5.7 18 2 0 7 18.311 36.622 2.84699 109.7 12.6 12.6 5.7 19 2 2 0 19.166 38.332 2.7245 492.9 56.9 56.4 5.7 20 2 0 8 20.084 40.169 2.60469 196.4 22.7 22.5 5.7 21 2 2 3 20.207 40.415 2.5895 214.1 24.7 24.5 5.7 22 1 2 7 20.761 41.523 2.52333 46.8 5.4 5.3 5.7 23 3 0 6 20.874 41.748 2.5103 44.0 5.1 5.0 5.7 24 1 1 9 21.196 42.392 2.4739 13.7 1.6 1.6 5.7 25 1 3 4 21.746 43.492 2.41425 52.9 6.1 6.0 5.7 26 4 0 2 22.693 45.386 2.31851 25.8 3.0 2.9 5.7 27 2 2 6 23.098 46.197 2.27999 11.2 1.3 1.3 5.7 28 4 0 4 23.905 47.811 2.2073 108.6 12.5 12.3 5.7 29 4 0 5 24.785 49.57 2.13366 49.9 5.8 5.6 5.7 30 0 0 12 25.438 50.875 2.08242 95.1 11.0 10.7 5.8 31 4 1 0 25.741 51.482 2.05953 17.6 2.0 2.0 5.8 32 3 2 4 25.926 51.852 2.04582 35.6 4.1 4.0 5.8 33 1 4 3 26.576 53.152 1.99932 25.6 2.9 2.9 5.8 34 2 2 9 27.384 54.769 1.94466 47.2 5.4 5.3 5.8 35 4 0 8 28.365 56.73 1.88273 228.8 26.4 25.6 5.8 36 5 0 2 28.636 57.272 1.86641 32.7 3.8 3.7 5.8 37 2 3 7 28.891 57.783 1.8513 28.2 3.2 3.2 5.8 38 1 4 6 28.98 57.96 1.84614 43.1 5.0 4.8 5.8 39 2 0 13 30.162 60.324 1.7802 79.4 9.2 8.8 5.8 40 1 3 11 31.422 62.844 1.7157 10.7 1.2 1.2 5.9 41 5 1 1 31.93 63.86 1.69122 27.9 3.2 3.1 5.9 42 2 4 5 32.172 64.345 1.67984 46.1 5.3 5.1 5.9 43 5 0 7 32.414 64.827 1.66868 10.9 1.3 1.2 5.9 44 3 3 6 32.496 64.993 1.66489 20.6 2.4 2.3 5.9 45 1 4 9 32.734 65.468 1.65414 44.8 5.2 5.0 5.9 46 1 2 14 34.08 68.16 1.59625 43.8 5.1 4.8 5.9 47 6 0 0 34.655 69.31 1.57299 53.7 6.2 5.9 5.9 48 3 2 11 34.798 69.596 1.56734 12.1 1.4 1.3 5.9 49 2 4 8 35.274 70.548 1.54888 111.5 12.9 12.2 5.9 50 6 0 3 35.358 70.716 1.54567 43.8 5.1 4.8 5.9 51 5 0 10 36.431 72.863 1.50618 32.3 3.7 3.5 6.0 52 4 0 13 36.884 73.768 1.49028 27.3 3.2 3.0 6.0 53 2 5 3 36.979 73.957 1.487 14.6 1.7 1.6 6.0 54 2 0 16 37.104 74.207 1.48272 17.4 2.0 1.9 6.0 55 4 2 10 38.034 76.068 1.45174 22.5 2.6 2.4 6.0 56 3 2 13 38.48 76.96 1.43749 17.1 2.0 1.9 6.0 57 4 3 7 38.945 77.89 1.42299 10.2 1.2 1.1 6.0 58 2 2 15 39.001 78.002 1.42129 31.2 3.6 3.4 6.0 59 2 4 11 39.612 79.225 1.40288 12.0 1.4 1.3 6.0 60 1 6 5 40.295 80.59 1.38306 9.2 1.1 1.0 6.1 61 6 0 9 40.81 81.619 1.36862 10.0 1.2 1.1 6.1 62 4 4 0 41.041 82.083 1.36225 61.8 7.1 6.6 6.1 63 4 4 3 41.707 83.415 1.34439 18.7 2.2 2.0 6.1 64 2 4 13 43.166 86.333 1.30746 56.1 6.5 5.9 6.1 65 4 0 16 43.378 86.756 1.30235 37.6 4.3 4.0 6.1 66 3 0 18 44.768 89.536 1.27011 12.6 1.4 1.3 6.2 67 6 2 5 44.948 89.896 1.26611 39.6 4.6 4.2 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) |