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 *** *********************** WEBERITE 2, analogue, t-weberite Sr(2)Sb(2)O(7) Orthorhombic I mma Z = 4 R =0.0348 NR =85 1 .4 .1993 Ref.Str.: Groen W.A., Ijdo D.J.W. (1988) * Acta Cryst., C 44, 782-784 Reserv: Neutron powder diffraction data. Rietveld method. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.4557 alpha = 90.0 b = 10.3708 beta = 90.0 c = 7.686 gamma = 90.0 Unit cell volume (cub. angs.) = 594.29 Molar volume ( cub.cm/mol.) = 89.49 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 0.42 Sr = 1.00 2 0.25 0.25 0.75 0.59 Sr = 1.00 3 0.25 0.25 0.25 0.01 Sb = 1.00 4 0.0 0.0 0.5 0.18 Sb = 1.00 5 0.0 0.25 0.1538 0.32 O = 1.00 6 0.0 0.4092 0.718 0.31 O = 1.00 7 0.202 0.3809 0.4299 0.32 O = 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 0.25 0.25 0.75 3 3 0.25 0.25 0.25 4 4 0.0 0.0 0.5 5 5 0.0 0.25 0.1538 6 6 0.0 0.4092 0.718 7 7 0.202 0.3809 0.4299 8 1 0.5 0.0 0.5 9 2 0.25 0.75 0.25 10 3 0.25 0.75 0.75 11 4 0.5 0.0 0.0 12 5 0.5 0.75 0.6538 13 6 0.5 0.5908 0.218 14 7 0.298 0.6191 0.9299 15 2 0.75 0.25 0.75 16 3 0.75 0.25 0.25 17 7 0.798 0.3809 0.4299 18 2 0.75 0.75 0.25 19 3 0.75 0.75 0.75 20 7 0.702 0.6191 0.9299 21 5 0.5 0.25 0.3462 22 6 0.5 0.4092 0.782 23 7 0.702 0.3809 0.0701 24 5 0.0 0.75 0.8462 25 6 0.0 0.5908 0.282 26 7 0.798 0.6191 0.5701 27 7 0.298 0.3809 0.0701 28 7 0.202 0.6191 0.5701 29 1 0.0 0.5 0.0 30 4 0.0 0.5 0.5 31 6 0.0 0.0908 0.718 32 7 0.798 0.1191 0.4299 33 1 0.5 0.5 0.5 34 4 0.5 0.5 0.0 35 6 0.5 0.9092 0.218 36 7 0.702 0.8809 0.9299 37 7 0.202 0.1191 0.4299 38 7 0.298 0.8809 0.9299 39 6 0.5 0.0908 0.782 40 7 0.298 0.1191 0.0701 41 6 0.0 0.9092 0.282 42 7 0.202 0.8809 0.5701 43 7 0.702 0.1191 0.0701 44 7 0.798 0.8809 0.5701 X-ray density (g/cm cub.) = 5.93 MU (1/cm) = 993.697 Mass attenuation coefficient (cm**2/g) = 167.576 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Sr 3.072 8 2.8495 5 2.8495 5 2.3632 6 2.5985 7 2.5985 7 2.5985 7 2.3632 6 2.5985 7 2 Sr 3.072 8 2.5021 6 2.8327 7 2.5021 6 2.8327 7 2.5021 6 2.8327 7 2.5021 6 2.8327 7 3 Sb 2.712 6 2.0052 5 1.9705 7 2.0052 5 1.9705 7 1.9705 7 1.9705 7 4 Sb 2.712 6 1.922 6 2.0209 7 2.0209 7 1.922 6 2.0209 7 2.0209 7 5 O 3.264 8 2.935 7 2.935 7 2.682 7 2.682 7 2.935 7 2.935 7 2.682 7 2.682 7 6 O 3.264 4 2.694 7 2.694 7 2.8808 7 2.8808 7 7 O 3.264 8 2.935 5 2.694 6 3.0121 7 2.682 5 2.8808 6 2.8565 7 2.6951 7 2.7151 7 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 0 1 1 7.166 14.332 0.081 125.57 4 81.2 937.8 2 1 0 1 8.276 16.551 0.093 93.59 4 79.3 665.9 3 0 2 0 8.543 17.086 0.096 87.7 2 3.7 0.7 4 0 0 2 11.563 23.125 0.13 46.89 2 9.4 2.4 5 2 0 0 11.925 23.85 0.134 43.96 2 8.1 1.6 6 1 2 1 11.937 23.875 0.134 43.87 8 72.1 516.1 7 1 1 2 13.734 27.468 0.154 32.64 8 18.8 26.2 8 2 1 1 13.967 27.934 0.157 31.5 8 80.0 456.6 9 0 3 1 14.142 28.284 0.159 30.67 4 85.8 255.7 10 0 2 2 14.447 28.894 0.162 29.31 4 584.4 11337.7 11 2 2 0 14.743 29.486 0.165 28.07 4 577.0 10580.9 12 2 0 2 16.731 33.461 0.187 21.37 4 467.9 5298.2 13 0 4 0 17.283 34.566 0.193 19.91 2 465.1 2439.1 14 0 1 3 18.041 36.082 0.201 18.13 4 36.8 27.7 15 1 3 2 18.482 36.965 0.206 17.19 8 19.3 14.5 16 1 0 3 18.537 37.073 0.206 17.08 4 48.0 44.5 17 2 3 1 18.662 37.324 0.208 16.83 8 37.3 53.2 18 2 2 2 18.901 37.803 0.21 16.36 8 12.7 6.0 19 3 0 1 19.011 38.021 0.211 16.15 4 20.3 7.5 20 1 4 1 19.276 38.553 0.214 15.67 8 4.2 0.6 21 1 2 3 20.543 41.085 0.228 13.6 8 14.8 6.8 22 3 2 1 20.978 41.957 0.232 12.98 8 54.3 86.8 23 0 4 2 21.001 42.002 0.233 12.95 4 34.1 17.1 24 2 4 0 21.216 42.432 0.235 12.65 4 58.7 49.4 25 2 1 3 21.857 43.715 0.242 11.83 8 25.5 17.4 26 0 3 3 21.976 43.953 0.243 11.69 4 132.1 230.9 27 3 1 2 22.117 44.235 0.244 11.52 8 58.4 89.0 28 0 5 1 22.622 45.245 0.25 10.95 4 32.3 13.0 29 0 0 4 23.633 47.266 0.26 9.92 2 503.5 1424.2 30 4 0 0 24.41 48.819 0.268 9.22 2 578.5 1747.1 31 2 4 2 24.437 48.873 0.269 9.19 8 551.3 6329.7 32 1 1 4 24.871 49.743 0.273 8.83 8 39.4 31.1 33 2 3 3 25.308 50.615 0.277 8.49 8 64.1 78.9 34 0 2 4 25.31 50.62 0.278 8.49 4 21.5 4.4 35 3 3 2 25.54 51.081 0.28 8.32 8 29.9 16.8 36 4 1 1 25.574 51.148 0.28 8.29 8 47.9 43.1 37 3 0 3 25.582 51.165 0.28 8.28 4 25.4 6.1 38 1 5 2 25.752 51.503 0.282 8.16 8 28.7 15.2 39 1 4 3 25.793 51.586 0.282 8.13 8 65.8 79.7 40 2 5 1 25.89 51.779 0.283 8.06 8 26.8 13.1 41 4 2 0 26.049 52.099 0.285 7.95 4 1.6 0.0 42 3 4 1 26.16 52.32 0.286 7.87 8 74.8 99.8 43 0 6 0 26.465 52.929 0.289 7.67 2 64.1 17.8 44 2 0 4 26.807 53.615 0.293 7.45 4 20.2 3.5 45 3 2 3 27.171 54.342 0.296 7.22 8 16.4 4.4 46 4 0 2 27.342 54.684 0.298 7.12 4 21.5 3.7 47 1 6 1 27.925 55.85 0.304 6.79 8 39.7 24.3 48 1 3 4 28.043 56.086 0.305 6.72 8 26.5 10.7 49 2 2 4 28.348 56.696 0.308 6.56 8 489.5 3559.3 50 0 5 3 28.543 57.086 0.31 6.46 4 67.1 32.9 51 4 3 1 28.69 57.381 0.312 6.38 8 79.5 91.4 52 4 2 2 28.863 57.727 0.313 6.3 8 458.8 3002.0 53 0 6 2 29.252 58.503 0.317 6.11 4 484.9 1627.4 54 2 6 0 29.421 58.841 0.319 6.03 4 426.8 1244.3 55 0 4 4 29.932 59.863 0.324 5.8 4 442.8 1288.7 56 0 1 5 30.435 60.871 0.329 5.59 4 52.8 17.6 57 4 4 0 30.595 61.19 0.33 5.53 4 426.5 1138.6 58 1 0 5 30.773 61.545 0.332 5.46 4 51.9 16.6 59 3 1 4 30.806 61.612 0.332 5.44 8 9.5 1.1 60 4 1 3 31.093 62.185 0.335 5.33 8 13.9 2.3 61 2 5 3 31.371 62.742 0.338 5.23 8 79.0 73.9 62 3 5 2 31.574 63.148 0.34 5.15 8 3.0 0.1 63 3 4 3 31.61 63.221 0.34 5.14 8 73.9 63.5 64 5 0 1 31.749 63.499 0.342 5.09 4 87.1 43.8 65 0 7 1 31.971 63.942 0.344 5.02 4 54.7 17.0 66 2 6 2 32.042 64.083 0.344 4.99 8 35.1 13.9 67 1 2 5 32.192 64.384 0.346 4.94 8 49.4 27.3 68 2 4 4 32.688 65.375 0.351 4.78 8 31.8 10.9 69 5 2 1 33.146 66.291 0.355 4.64 8 51.7 28.1 70 4 4 2 33.162 66.325 0.355 4.64 8 1.5 0.0 71 2 1 5 33.168 66.335 0.355 4.63 8 88.2 81.7 72 1 6 3 33.19 66.38 0.355 4.63 8 39.0 16.0 73 0 3 5 33.257 66.515 0.356 4.61 4 10.2 0.5 74 3 6 1 33.504 67.009 0.358 4.54 8 48.9 24.6 75 3 3 4 33.611 67.221 0.359 4.51 8 21.8 4.8 76 1 5 4 33.789 67.578 0.361 4.46 8 5.4 0.3 77 4 3 3 33.884 67.768 0.362 4.43 8 75.1 56.7 78 5 1 2 33.99 67.98 0.363 4.4 8 9.6 0.9 79 4 5 1 34.373 68.745 0.366 4.3 8 41.6 16.9 80 1 7 2 34.521 69.043 0.368 4.26 8 9.4 0.9 81 2 7 1 34.637 69.274 0.369 4.23 8 66.5 42.4 82 4 0 4 35.152 70.304 0.374 4.11 4 425.7 843.4 83 2 3 5 35.876 71.753 0.38 3.95 8 15.7 2.2 84 3 0 5 36.1 72.201 0.382 3.9 4 79.1 27.6 85 1 4 5 36.273 72.546 0.384 3.86 8 30.5 8.1 86 0 8 0 36.455 72.91 0.386 3.83 2 468.1 474.7 87 4 2 4 36.484 72.968 0.386 3.82 8 14.9 1.9 88 5 3 2 36.671 73.342 0.388 3.78 8 31.0 8.2 89 5 0 3 36.705 73.41 0.388 3.78 4 46.6 9.3 90 0 6 4 36.828 73.656 0.389 3.75 4 6.0 0.2 91 0 7 3 36.912 73.824 0.39 3.74 4 16.0 1.1 92 0 0 6 36.964 73.928 0.39 3.73 2 41.0 3.6 93 5 4 1 37.177 74.354 0.392 3.69 8 15.8 2.1 94 3 2 5 37.419 74.838 0.394 3.64 8 47.8 18.9 95 4 6 0 37.428 74.856 0.395 3.64 4 39.3 6.4 96 1 8 1 37.689 75.378 0.397 3.6 8 41.0 13.7 97 1 1 6 37.925 75.85 0.399 3.56 8 1.8 0.0 98 5 2 3 38.016 76.032 0.4 3.54 8 20.2 3.3 99 0 2 6 38.271 76.543 0.402 3.5 4 385.8 590.0 100 6 0 0 38.308 76.616 0.402 3.49 2 44.5 3.9 101 3 6 3 38.355 76.71 0.403 3.49 8 39.4 12.3 102 0 5 5 38.587 77.175 0.405 3.45 4 5.8 0.1 103 0 8 2 38.836 77.671 0.407 3.41 4 25.7 2.6 104 3 5 4 38.92 77.84 0.408 3.4 8 32.0 7.9 105 2 8 0 38.983 77.967 0.408 3.39 4 28.8 3.2 106 4 5 3 39.178 78.357 0.41 3.36 8 42.1 13.5 107 6 1 1 39.221 78.442 0.41 3.36 8 40.9 12.7 108 2 6 4 39.348 78.696 0.412 3.34 8 388.3 1141.0 109 2 7 3 39.43 78.861 0.412 3.33 8 27.0 5.5 110 2 0 6 39.481 78.962 0.413 3.32 4 430.0 695.7 111 6 2 0 39.601 79.202 0.414 3.31 4 394.0 581.3 112 3 7 2 39.614 79.229 0.414 3.3 8 40.4 12.2 113 4 6 2 39.789 79.578 0.415 3.28 8 415.4 1282.6 114 4 4 4 40.382 80.764 0.421 3.21 8 375.7 1025.5 115 1 3 6 40.507 81.013 0.422 3.19 8 20.4 3.0 116 6 0 2 40.654 81.307 0.423 3.18 4 372.1 498.1 117 2 2 6 40.764 81.528 0.424 3.16 8 11.6 1.0 118 4 1 5 40.825 81.65 0.424 3.16 8 32.4 7.5 119 2 5 5 41.075 82.149 0.426 3.13 8 38.7 10.6 120 5 1 4 41.153 82.306 0.427 3.12 8 44.1 13.7 121 3 4 5 41.29 82.579 0.428 3.11 8 2.1 0.0 122 2 8 2 41.319 82.638 0.429 3.1 8 363.6 929.9 123 1 7 4 41.651 83.303 0.431 3.07 8 29.2 5.9 124 6 3 1 41.782 83.564 0.433 3.06 8 14.8 1.5 125 5 5 2 41.839 83.677 0.433 3.05 8 30.5 6.5 126 5 4 3 41.871 83.743 0.433 3.05 8 42.3 12.4 127 6 2 2 41.929 83.858 0.434 3.04 8 5.1 0.2 128 0 4 6 42.121 84.243 0.435 3.03 4 49.3 8.3 129 4 7 1 42.196 84.392 0.436 3.02 8 39.2 10.5 130 1 8 3 42.368 84.736 0.437 3.01 8 49.1 16.4 131 0 9 1 42.527 85.054 0.439 2.99 4 75.3 19.2 132 3 8 1 42.658 85.316 0.44 2.98 8 0.4 0.0 133 1 6 5 42.727 85.454 0.44 2.98 8 20.3 2.8 134 3 1 6 42.887 85.774 0.442 2.96 8 16.1 1.7 135 4 3 5 43.368 86.735 0.446 2.93 8 31.9 6.7 136 6 4 0 43.425 86.85 0.446 2.92 4 13.9 0.6 137 5 6 1 43.595 87.19 0.448 2.91 8 27.7 5.1 138 5 3 4 43.693 87.386 0.448 2.9 8 38.7 9.8 139 6 1 3 43.863 87.727 0.45 2.89 8 57.9 21.9 140 2 4 6 44.572 89.145 0.456 2.85 8 355.0 813.8 141 0 1 7 44.866 89.732 0.458 2.84 4 32.1 3.3 142 1 9 2 44.868 89.736 0.458 2.84 8 1.8 0.0 143 2 9 1 44.976 89.952 0.459 2.83 8 20.3 2.6 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 0 1 1 7.166 14.332 6.17502 937.8 8.3 8.4 5.6 2 1 0 1 8.276 16.551 5.35154 665.9 5.9 5.9 5.6 3 1 2 1 11.937 23.875 3.72398 517.7 4.6 4.6 5.6 4 2 1 1 13.967 27.934 3.19139 456.6 4.0 4.0 5.6 5 0 3 1 14.142 28.284 3.15272 255.7 2.3 2.3 5.6 6 0 2 2 14.447 28.894 3.08751 11337.7 100.0 100.0 5.6 7 2 2 0 14.743 29.486 3.02684 10580.9 93.3 93.3 5.6 8 2 0 2 16.731 33.461 2.67577 5298.2 46.7 46.6 5.7 9 0 4 0 17.283 34.566 2.5927 2439.1 21.5 21.4 5.7 10 0 3 3 21.976 43.953 2.05834 230.9 2.0 2.0 5.7 11 0 0 4 23.633 47.266 1.9215 1424.2 12.6 12.3 5.7 12 2 4 2 24.437 48.873 1.86199 8076.8 71.2 69.8 5.7 13 2 2 4 28.348 56.696 1.62223 3559.3 31.4 30.5 5.8 14 4 2 2 28.863 57.727 1.59569 3002.0 26.5 25.7 5.8 15 0 6 2 29.252 58.503 1.57636 1627.4 14.4 13.9 5.8 16 2 6 0 29.421 58.841 1.56811 1244.3 11.0 10.6 5.8 17 0 4 4 29.932 59.863 1.54376 1288.7 11.4 11.0 5.8 18 4 4 0 30.595 61.19 1.51342 1138.6 10.0 9.7 5.8 19 2 1 5 33.168 66.335 1.40796 125.8 1.1 1.1 5.9 20 4 0 4 35.152 70.304 1.33789 843.4 7.4 7.1 5.9 21 0 8 0 36.455 72.91 1.29635 476.6 4.2 4.0 6.0 22 0 2 6 38.271 76.543 1.24361 590.0 5.2 4.9 6.0 23 2 6 4 39.348 78.696 1.2149 1141.0 10.1 9.4 6.0 24 2 0 6 39.481 78.962 1.21147 695.7 6.1 5.7 6.0 25 6 2 0 39.601 79.202 1.2084 593.5 5.2 4.9 6.0 26 4 6 2 39.789 79.578 1.20363 1282.6 11.3 10.5 6.0 27 4 4 4 40.382 80.764 1.18893 1025.5 9.0 8.4 6.1 28 6 0 2 40.654 81.307 1.18234 498.1 4.4 4.1 6.1 29 2 8 2 41.319 82.638 1.16664 929.9 8.2 7.6 6.1 30 2 4 6 44.572 89.145 1.09756 813.8 7.2 6.5 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) |