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 *** *********************** BLOSSITE 1, alpha, syn, f-ziesite Cu(2)V(2)O(7) Orthorhombic F dd2 Z = 8 R =0.028 NR =488 19 .1 .1994 Ref.Str.: Calvo C., Faggiani R. (1975) * Acta Cryst., B31, 603-605 Reserv: See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 20.645 alpha = 90.0 b = 8.383 beta = 90.0 c = 6.442 gamma = 90.0 Unit cell volume (cub. angs.) = 1114.9 Molar volume ( cub.cm/mol.) = 83.94 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1658 0.3646 0.75 0.0 Cu = 1.00 2 0.1991 0.4054 0.2343 0.0 V = 1.00 3 0.2453 0.5622 0.2774 0.0 O = 1.00 4 0.1446 0.4368 0.0332 0.0 O = 1.00 5 0.1619 0.3477 0.4592 0.0 O = 1.00 6 0.25 0.25 0.1592 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1658 0.3646 0.75 2 2 0.1991 0.4054 0.2343 3 3 0.2453 0.5622 0.2774 4 4 0.1446 0.4368 0.0332 5 5 0.1619 0.3477 0.4592 6 6 0.25 0.25 0.1592 7 1 0.8342 0.6354 0.75 8 2 0.8009 0.5946 0.2343 9 3 0.7547 0.4378 0.2774 10 4 0.8554 0.5632 0.0332 11 5 0.8381 0.6523 0.4592 12 6 0.75 0.75 0.1592 13 1 0.0842 0.6146 0.0 14 2 0.0509 0.6554 0.4843 15 3 0.0047 0.8122 0.5274 16 4 0.1054 0.6868 0.2832 17 5 0.0881 0.5977 0.7092 18 6 0.0 0.5 0.4092 19 1 0.4158 0.8854 0.0 20 2 0.4491 0.8446 0.4843 21 3 0.4953 0.6878 0.5274 22 4 0.3946 0.8132 0.2832 23 5 0.4119 0.9023 0.7092 24 6 0.5 0.0 0.4092 25 1 0.3342 0.1354 0.75 26 2 0.3009 0.0946 0.2343 27 3 0.2547 0.9378 0.2774 28 4 0.3554 0.0632 0.0332 29 5 0.3381 0.1523 0.4592 30 1 0.6658 0.8646 0.75 31 2 0.6991 0.9054 0.2343 32 3 0.7453 0.0622 0.2774 33 4 0.6446 0.9368 0.0332 34 5 0.6619 0.8477 0.4592 35 1 0.3342 0.6354 0.25 36 2 0.3009 0.5946 0.7343 37 3 0.2547 0.4378 0.7774 38 4 0.3554 0.5632 0.5332 39 5 0.3381 0.6523 0.9592 40 6 0.25 0.75 0.6592 41 1 0.6658 0.3646 0.25 42 2 0.6991 0.4054 0.7343 43 3 0.7453 0.5622 0.7774 44 4 0.6446 0.4368 0.5332 45 5 0.6619 0.3477 0.9592 46 6 0.75 0.25 0.6592 47 1 0.4158 0.3854 0.5 48 2 0.4491 0.3446 0.9843 49 3 0.4953 0.1878 0.0274 50 4 0.3946 0.3132 0.7832 51 5 0.4119 0.4023 0.2092 52 6 0.5 0.5 0.9092 53 1 0.0842 0.1146 0.5 54 2 0.0509 0.1554 0.9843 55 3 0.0047 0.3122 0.0274 56 4 0.1054 0.1868 0.7832 57 5 0.0881 0.0977 0.2092 58 6 0.0 0.0 0.9092 59 1 0.1658 0.8646 0.25 60 2 0.1991 0.9054 0.7343 61 3 0.2453 0.0622 0.7774 62 4 0.1446 0.9368 0.5332 63 5 0.1619 0.8477 0.9592 64 1 0.8342 0.1354 0.25 65 2 0.8009 0.0946 0.7343 66 3 0.7547 0.9378 0.7774 67 4 0.8554 0.0632 0.5332 68 5 0.8381 0.1523 0.9592 69 1 0.9158 0.8854 0.5 70 2 0.9491 0.8446 0.9843 71 3 0.9953 0.6878 0.0274 72 4 0.8946 0.8132 0.7832 73 5 0.9119 0.9023 0.2092 74 1 0.5842 0.6146 0.5 75 2 0.5509 0.6554 0.9843 76 3 0.5047 0.8122 0.0274 77 4 0.6054 0.6868 0.7832 78 5 0.5881 0.5977 0.2092 79 1 0.5842 0.1146 0.0 80 2 0.5509 0.1554 0.4843 81 3 0.5047 0.3122 0.5274 82 4 0.6054 0.1868 0.2832 83 5 0.5881 0.0977 0.7092 84 1 0.9158 0.3854 0.0 85 2 0.9491 0.3446 0.4843 86 3 0.9953 0.1878 0.5274 87 4 0.8946 0.3132 0.2832 88 5 0.9119 0.4023 0.7092 X-ray density (g/cm cub.) = 4.06 MU (1/cm) = 378.182 Mass attenuation coefficient (cm**2/g) = 93.116 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu 2.808 5 1.9714 4 1.8804 5 2.5418 5 1.9432 3 1.9551 4 2 V 2.496 4 1.6476 3 1.736 4 1.7096 5 1.7422 6 3 O 3.264 8 2.811 4 2.7513 5 2.7274 6 3.0715 4 3.1546 3 2.8075 4 2.9057 5 2.9219 6 4 O 3.264 8 2.811 3 2.8665 5 2.8011 6 2.7642 4 2.7452 5 2.8075 3 3.0715 3 2.7642 4 5 O 3.264 7 2.7513 3 2.8665 4 2.7774 6 3.0508 5 2.9057 3 2.7452 4 3.0508 5 6 O 3.264 8 2.7274 3 2.8011 4 2.7774 5 2.7274 3 2.8011 4 2.7774 5 2.9219 3 2.9219 3 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 4 0 0 8.583 17.166 0.097 86.85 2 131.5 241.8 2 1 1 1 8.937 17.874 0.101 79.94 8 89.0 407.8 3 3 0 1 9.427 18.854 0.106 71.63 4 0.0 0.0 4 3 1 1 10.824 21.649 0.122 53.81 8 110.8 424.8 5 2 2 0 11.44 22.88 0.129 47.95 4 80.3 99.4 6 4 2 0 13.694 27.388 0.154 32.84 4 668.7 4726.6 7 5 1 1 13.879 27.759 0.156 31.92 8 217.3 969.6 8 2 0 2 14.508 29.016 0.163 29.05 4 450.8 1899.8 9 7 0 1 16.693 33.386 0.186 21.47 4 0.0 0.0 10 6 2 0 16.836 33.672 0.188 21.08 4 22.3 3.4 11 8 0 0 17.367 34.733 0.194 19.7 2 223.2 157.9 12 0 3 1 17.486 34.972 0.195 19.41 4 0.0 0.0 13 7 1 1 17.553 35.106 0.196 19.25 8 167.9 349.2 14 0 2 2 17.554 35.107 0.196 19.25 4 53.8 18.0 15 1 3 1 17.625 35.25 0.197 19.08 8 54.5 36.5 16 2 2 2 18.101 36.202 0.202 18.0 8 331.6 1273.8 17 3 3 1 18.702 37.404 0.208 16.75 8 171.8 318.1 18 6 0 2 19.122 38.243 0.213 15.95 4 223.8 257.1 19 4 2 2 19.664 39.328 0.218 14.99 8 149.1 214.5 20 8 2 0 20.519 41.039 0.228 13.63 4 333.7 488.4 21 5 3 1 20.712 41.425 0.23 13.35 8 115.6 114.8 22 1 0 3 21.14 42.28 0.234 12.76 4 0.0 0.0 23 0 4 0 21.564 43.128 0.239 12.2 2 543.1 579.1 24 9 1 1 21.599 43.197 0.239 12.16 8 247.6 479.7 25 0 1 3 21.734 43.468 0.24 11.99 4 0.0 0.0 26 1 1 3 21.85 43.699 0.242 11.84 8 205.3 321.2 27 2 4 0 22.027 44.054 0.243 11.63 4 45.5 7.8 28 6 2 2 22.062 44.123 0.244 11.59 8 235.6 414.2 29 3 1 3 22.758 45.516 0.251 10.8 8 50.8 17.9 30 4 4 0 23.371 46.743 0.257 10.17 4 202.5 134.3 31 7 3 1 23.461 46.921 0.258 10.09 8 137.9 123.5 32 5 0 3 23.849 47.698 0.262 9.72 4 0.0 0.0 33 5 1 3 24.496 48.993 0.269 9.14 8 230.8 313.6 34 10 2 0 24.577 49.153 0.27 9.08 4 67.2 13.2 35 8 2 2 25.108 50.216 0.275 8.64 8 73.6 30.2 36 11 0 1 25.308 50.616 0.277 8.49 4 0.0 0.0 37 6 4 0 25.49 50.98 0.279 8.35 4 94.0 23.7 38 11 1 1 25.928 51.856 0.284 8.03 8 204.4 216.0 39 10 0 2 26.306 52.612 0.288 7.77 4 69.6 12.1 40 2 4 2 26.41 52.821 0.289 7.7 8 253.0 317.4 41 12 0 0 26.598 53.196 0.291 7.58 2 322.2 126.6 42 9 3 1 26.782 53.565 0.292 7.46 8 332.1 529.7 43 7 1 3 26.945 53.89 0.294 7.36 8 231.2 253.2 44 1 3 3 26.996 53.993 0.295 7.33 8 121.3 69.4 45 4 4 2 27.594 55.187 0.301 6.97 8 86.7 33.8 46 3 3 3 27.777 55.555 0.303 6.87 8 157.3 109.4 47 8 4 0 28.26 56.521 0.307 6.61 4 325.5 225.2 48 1 5 1 28.437 56.875 0.309 6.51 8 218.9 200.8 49 0 0 4 28.574 57.147 0.31 6.44 2 639.7 424.2 50 10 2 2 28.67 57.34 0.311 6.39 8 277.3 316.5 51 12 2 0 28.945 57.891 0.314 6.26 4 56.3 6.4 52 3 5 1 29.193 58.386 0.317 6.14 8 49.8 9.8 53 5 3 3 29.298 58.596 0.318 6.09 8 161.1 101.7 54 9 0 3 29.43 58.86 0.319 6.03 4 0.0 0.0 55 6 4 2 29.494 58.988 0.32 6.0 8 338.9 443.3 56 9 1 3 29.992 59.984 0.324 5.78 8 247.7 228.0 57 4 0 4 30.068 60.136 0.325 5.74 4 141.5 37.0 58 13 1 1 30.527 61.054 0.33 5.55 8 255.0 232.5 59 11 3 1 30.574 61.148 0.33 5.53 8 308.8 339.7 60 5 5 1 30.669 61.338 0.331 5.5 8 243.2 209.2 61 2 2 4 31.184 62.367 0.336 5.3 8 99.2 33.6 62 7 3 3 31.492 62.983 0.339 5.18 8 100.7 33.9 63 10 4 0 31.583 63.166 0.34 5.15 4 88.4 13.0 64 8 4 2 32.036 64.071 0.344 4.99 8 150.6 72.9 65 4 2 4 32.254 64.507 0.346 4.92 8 476.1 718.0 66 12 2 2 32.672 65.345 0.35 4.79 8 69.6 14.9 67 7 5 1 32.809 65.617 0.352 4.74 8 238.3 173.3 68 11 1 3 33.558 67.115 0.359 4.52 8 217.1 137.1 69 14 2 0 33.624 67.247 0.359 4.5 4 66.6 6.4 70 2 6 0 33.803 67.607 0.361 4.45 4 141.7 28.8 71 6 2 4 33.997 67.994 0.363 4.4 8 59.6 10.1 72 9 3 3 34.291 68.583 0.366 4.32 8 340.9 323.3 73 8 0 4 34.318 68.636 0.366 4.31 4 281.6 110.1 74 13 3 1 34.79 69.58 0.37 4.2 8 246.7 164.3 75 4 6 0 34.831 69.662 0.371 4.19 4 327.3 144.3 76 15 0 1 34.91 69.82 0.371 4.17 4 0.0 0.0 77 14 0 2 35.064 70.128 0.373 4.13 4 188.4 47.2 78 10 4 2 35.152 70.304 0.374 4.11 8 67.4 12.0 79 12 4 0 35.399 70.798 0.376 4.05 4 195.9 50.0 80 15 1 1 35.424 70.848 0.376 4.05 8 252.6 166.1 81 9 5 1 35.556 71.111 0.377 4.02 8 83.9 18.2 82 0 5 3 35.654 71.307 0.378 3.99 4 0.0 0.0 83 1 5 3 35.738 71.475 0.379 3.98 8 156.7 62.9 84 8 2 4 36.369 72.737 0.385 3.84 8 225.3 125.6 85 3 5 3 36.408 72.816 0.385 3.83 8 45.8 5.2 86 6 6 0 36.515 73.03 0.386 3.81 4 133.3 21.8 87 16 0 0 36.653 73.307 0.388 3.79 2 88.0 4.7 88 0 6 2 36.938 73.876 0.39 3.73 4 131.0 20.6 89 14 2 2 37.097 74.194 0.392 3.7 8 62.7 9.4 90 0 4 4 37.099 74.198 0.392 3.7 4 453.3 244.7 91 13 0 3 37.105 74.209 0.392 3.7 4 0.0 0.0 92 2 6 2 37.269 74.539 0.393 3.67 8 296.1 207.1 93 1 1 5 37.303 74.606 0.393 3.66 8 95.9 21.7 94 2 4 4 37.43 74.86 0.395 3.64 8 34.9 2.8 95 3 0 5 37.463 74.926 0.395 3.64 4 0.0 0.0 96 13 1 3 37.606 75.212 0.396 3.61 8 311.1 224.9 97 11 3 3 37.649 75.298 0.396 3.6 8 263.9 161.5 98 5 5 3 37.735 75.47 0.397 3.59 8 289.2 193.1 99 3 1 5 37.963 75.925 0.399 3.55 8 72.1 11.9 100 4 6 2 38.258 76.516 0.402 3.5 8 154.0 53.4 101 4 4 4 38.417 76.835 0.403 3.48 8 109.3 26.7 102 16 2 0 38.654 77.308 0.405 3.44 4 56.0 3.5 103 12 4 2 38.806 77.613 0.407 3.42 8 135.5 40.4 104 8 6 0 38.824 77.648 0.407 3.42 4 183.8 37.1 105 11 5 1 38.869 77.739 0.407 3.41 8 133.0 38.8 106 5 1 5 39.271 78.542 0.411 3.35 8 58.1 7.3 107 10 2 4 39.333 78.666 0.411 3.34 8 101.5 22.2 108 15 3 1 39.436 78.873 0.412 3.33 8 173.9 64.8 109 14 4 0 39.695 79.39 0.415 3.29 4 229.7 55.9 110 7 5 3 39.697 79.393 0.415 3.29 8 200.3 85.1 111 6 6 2 39.888 79.776 0.416 3.27 8 52.9 5.9 112 6 4 4 40.046 80.091 0.418 3.25 8 116.0 28.1 113 17 1 1 40.69 81.379 0.423 3.17 8 232.9 110.7 114 7 0 5 40.724 81.448 0.423 3.17 4 0.0 0.0 115 0 7 1 40.861 81.721 0.425 3.15 4 0.0 0.0 116 12 0 4 40.931 81.862 0.425 3.15 4 193.9 38.0 117 1 7 1 40.941 81.882 0.425 3.14 8 141.6 40.6 118 0 3 5 41.174 82.348 0.427 3.12 4 0.0 0.0 119 7 1 5 41.213 82.425 0.428 3.12 8 129.0 33.3 120 1 3 5 41.254 82.509 0.428 3.11 8 38.0 2.9 121 13 3 3 41.55 83.099 0.431 3.08 8 193.7 74.4 122 3 7 1 41.585 83.17 0.431 3.08 8 258.1 132.0 123 10 6 0 41.736 83.472 0.432 3.06 4 162.8 26.1 124 3 3 5 41.897 83.794 0.433 3.05 8 175.9 60.7 125 16 2 2 41.977 83.954 0.434 3.04 8 72.8 10.4 126 8 6 2 42.144 84.288 0.436 3.03 8 70.5 9.7 127 15 1 3 42.15 84.3 0.436 3.02 8 197.8 76.2 128 9 5 3 42.275 84.55 0.437 3.01 8 130.2 32.9 129 8 4 4 42.3 84.599 0.437 3.01 8 220.6 94.3 130 13 5 1 42.742 85.485 0.441 2.97 8 191.3 70.0 131 5 7 1 42.867 85.734 0.442 2.96 8 173.3 57.3 132 12 2 4 42.878 85.755 0.442 2.96 8 71.5 9.8 133 14 4 2 43.0 86.001 0.443 2.95 8 79.2 11.9 134 5 3 5 43.178 86.356 0.444 2.94 8 60.0 6.8 135 9 1 5 43.776 87.551 0.449 2.9 8 139.3 36.2 136 18 2 0 44.13 88.259 0.452 2.88 4 130.7 15.8 137 16 4 0 44.511 89.022 0.455 2.85 4 150.2 20.7 138 17 3 1 44.576 89.152 0.456 2.85 8 144.3 38.2 139 7 7 1 44.783 89.567 0.457 2.84 8 75.6 10.5 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 4 0 0 8.583 17.166 5.16125 241.8 5.1 5.2 5.6 2 1 1 1 8.937 17.874 4.95847 407.8 8.6 8.7 5.6 3 3 1 1 10.824 21.649 4.10158 424.8 9.0 9.0 5.6 4 2 2 0 11.44 22.88 3.88355 99.4 2.1 2.1 5.6 5 4 2 0 13.694 27.388 3.2537 4726.6 100.0 100.0 5.6 6 5 1 1 13.879 27.759 3.2111 969.6 20.5 20.5 5.6 7 2 0 2 14.508 29.016 3.07478 1899.8 40.2 40.1 5.6 8 8 0 0 17.367 34.733 2.58062 157.9 3.3 3.3 5.7 9 7 1 1 17.553 35.106 2.55412 367.1 7.8 7.7 5.7 10 2 2 2 18.101 36.202 2.47923 1273.8 26.9 26.7 5.7 11 3 3 1 18.702 37.404 2.40228 318.1 6.7 6.7 5.7 12 6 0 2 19.122 38.243 2.35147 257.1 5.4 5.4 5.7 13 4 2 2 19.664 39.328 2.28907 214.5 4.5 4.5 5.7 14 8 2 0 20.519 41.039 2.19752 488.4 10.3 10.2 5.7 15 5 3 1 20.712 41.425 2.17792 114.8 2.4 2.4 5.7 16 0 4 0 21.564 43.128 2.09575 579.1 12.3 12.1 5.7 17 9 1 1 21.599 43.197 2.09257 479.7 10.1 10.0 5.7 18 1 1 3 21.85 43.699 2.06969 321.2 6.8 6.7 5.7 19 6 2 2 22.062 44.123 2.05079 414.2 8.8 8.6 5.7 20 4 4 0 23.371 46.743 1.94177 134.3 2.8 2.8 5.7 21 7 3 1 23.461 46.921 1.93481 123.5 2.6 2.6 5.7 22 5 1 3 24.496 48.993 1.85773 313.6 6.6 6.5 5.7 23 11 1 1 25.928 51.856 1.76167 216.0 4.6 4.5 5.8 24 2 4 2 26.41 52.821 1.73175 317.4 6.7 6.5 5.8 25 12 0 0 26.598 53.196 1.72042 126.6 2.7 2.6 5.8 26 9 3 1 26.782 53.565 1.70944 529.7 11.2 10.9 5.8 27 7 1 3 26.945 53.89 1.69989 253.2 5.4 5.2 5.8 28 1 3 3 26.996 53.993 1.6969 69.4 1.5 1.4 5.8 29 3 3 3 27.777 55.555 1.65282 109.4 2.3 2.2 5.8 30 8 4 0 28.26 56.521 1.62685 225.2 4.8 4.6 5.8 31 1 5 1 28.437 56.875 1.61756 200.8 4.2 4.1 5.8 32 0 0 4 28.574 57.147 1.6105 424.2 9.0 8.7 5.8 33 10 2 2 28.67 57.34 1.60555 316.5 6.7 6.5 5.8 34 5 3 3 29.298 58.596 1.57408 101.7 2.2 2.1 5.8 35 6 4 2 29.494 58.988 1.56455 443.3 9.4 9.1 5.8 36 9 1 3 29.992 59.984 1.54093 228.0 4.8 4.7 5.8 37 13 1 1 30.527 61.054 1.51648 232.5 4.9 4.7 5.8 38 11 3 1 30.574 61.148 1.51435 339.7 7.2 6.9 5.8 39 5 5 1 30.669 61.338 1.51013 209.2 4.4 4.3 5.8 40 8 4 2 32.036 64.071 1.45214 72.9 1.5 1.5 5.9 41 4 2 4 32.254 64.507 1.44336 718.0 15.2 14.6 5.9 42 7 5 1 32.809 65.617 1.42161 173.3 3.7 3.5 5.9 43 11 1 3 33.558 67.115 1.39347 137.1 2.9 2.8 5.9 44 9 3 3 34.291 68.583 1.36719 433.4 9.2 8.7 5.9 45 13 3 1 34.79 69.58 1.35002 164.3 3.5 3.3 5.9 46 4 6 0 34.831 69.662 1.34863 144.3 3.1 2.9 5.9 47 15 1 1 35.424 70.848 1.32894 216.2 4.6 4.3 5.9 48 1 5 3 35.738 71.475 1.3188 62.9 1.3 1.3 5.9 49 8 2 4 36.369 72.737 1.299 125.6 2.7 2.5 6.0 50 0 4 4 37.099 74.198 1.277 254.1 5.4 5.1 6.0 51 2 6 2 37.269 74.539 1.27201 207.1 4.4 4.1 6.0 52 13 1 3 37.606 75.212 1.26227 224.9 4.8 4.5 6.0 53 11 3 3 37.649 75.298 1.26105 161.5 3.4 3.2 6.0 54 5 5 3 37.735 75.47 1.25861 193.1 4.1 3.8 6.0 55 4 6 2 38.258 76.516 1.24399 53.4 1.1 1.1 6.0 56 12 4 2 38.806 77.613 1.22913 77.5 1.6 1.5 6.0 57 15 3 1 39.436 78.873 1.21262 64.8 1.4 1.3 6.0 58 7 5 3 39.697 79.393 1.20597 141.0 3.0 2.8 6.0 59 17 1 1 40.69 81.379 1.18148 110.7 2.3 2.2 6.1 60 1 7 1 40.941 81.882 1.17549 78.6 1.7 1.5 6.1 61 13 3 3 41.55 83.099 1.16134 74.4 1.6 1.5 6.1 62 3 7 1 41.585 83.17 1.16054 132.0 2.8 2.6 6.1 63 3 3 5 41.897 83.794 1.15347 60.7 1.3 1.2 6.1 64 15 1 3 42.15 84.3 1.14783 85.9 1.8 1.7 6.1 65 8 4 4 42.3 84.599 1.14453 127.2 2.7 2.5 6.1 66 13 5 1 42.742 85.485 1.13493 70.0 1.5 1.4 6.1 67 5 7 1 42.867 85.734 1.13227 67.1 1.4 1.3 6.1 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) |