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 *** *********************** NATROTANTITE 1, syn Na(2)Ta(4)O(11) Hexagonal R 3(-)c Z = 6 R =0.087 NR =1565 25 .5 .1989 Ref.Str.: T.S. Ercit, F.C. Hawthorne, P. Cerny (1985) * Bull. Mineral., 108, 541-549 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.2092 alpha = 90.0 b = 6.2092 beta = 90.0 c = 36.619 gamma = 120.0 Unit cell volume (cub. angs.) = 1222.67 Molar volume ( cub.cm/mol.) = 122.74 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.3323 3.1 Na = 1.00 2 0.3641 0.0 0.25 3.14 Ta = 1.00 3 0.0 0.0 0.0 3.36 Ta = 1.00 4 0.052 0.414 0.1975 2.2 O = 1.00 5 0.75 0.0 0.25 3.6 O = 1.00 6 0.0 0.0 0.4074 1.8 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.3323 2 2 0.3641 0.0 0.25 3 3 0.0 0.0 0.0 4 4 0.052 0.414 0.1975 5 5 0.75 0.0 0.25 6 6 0.0 0.0 0.4074 7 2 0.0 0.3641 0.25 8 2 0.6359 0.6359 0.25 9 4 0.586 0.638 0.1975 10 4 0.362 0.948 0.1975 11 5 0.0 0.75 0.25 12 5 0.25 0.25 0.25 13 1 0.6667 0.3333 0.6656 14 1 0.3333 0.6667 0.999 15 2 0.6667 0.6974 0.5833 16 2 0.9692 0.3026 0.9167 17 3 0.6667 0.3333 0.3333 18 3 0.3333 0.6667 0.6667 19 4 0.2527 0.9713 0.5308 20 4 0.6953 0.6147 0.8642 21 5 0.6667 0.0833 0.5833 22 5 0.5833 0.9167 0.9167 23 6 0.6667 0.3333 0.7407 24 6 0.3333 0.6667 0.0741 25 2 0.3026 0.9692 0.5833 26 2 0.6974 0.6667 0.9167 27 2 0.0308 0.3333 0.5833 28 2 0.3333 0.0307 0.9167 29 4 0.0287 0.2813 0.5308 30 4 0.3853 0.0807 0.8642 31 4 0.7187 0.7473 0.5308 32 4 0.9193 0.3047 0.8642 33 5 0.9167 0.5833 0.5833 34 5 0.0833 0.6667 0.9167 35 5 0.4167 0.3333 0.5833 36 5 0.3333 0.4166 0.9167 37 1 0.0 0.0 0.8323 38 2 0.3641 0.3641 0.75 39 3 0.0 0.0 0.5 40 4 0.052 0.638 0.6975 41 5 0.75 0.75 0.75 42 6 0.0 0.0 0.9074 43 2 0.0 0.6359 0.75 44 2 0.6359 0.0 0.75 45 4 0.586 0.948 0.6975 46 4 0.362 0.414 0.6975 47 5 0.0 0.25 0.75 48 5 0.25 0.0 0.75 49 1 0.6667 0.3333 0.1656 50 1 0.3333 0.6667 0.499 51 2 0.6667 0.9692 0.0833 52 2 0.9692 0.6667 0.4167 53 3 0.6667 0.3333 0.8333 54 3 0.3333 0.6667 0.1667 55 4 0.2527 0.2813 0.0308 56 4 0.6953 0.0807 0.3642 57 5 0.6667 0.5833 0.0833 58 5 0.5833 0.6667 0.4167 59 6 0.6667 0.3333 0.2407 60 6 0.3333 0.6667 0.5741 61 2 0.3026 0.3333 0.0833 62 2 0.6974 0.0308 0.4167 63 2 0.0308 0.6974 0.0833 64 2 0.3333 0.3026 0.4167 65 4 0.0287 0.7473 0.0308 66 4 0.3853 0.3047 0.3642 67 4 0.7187 0.9713 0.0308 68 4 0.9193 0.6147 0.3642 69 5 0.9167 0.3333 0.0833 70 5 0.0833 0.4167 0.4167 71 5 0.4167 0.0833 0.0833 72 5 0.3333 0.9167 0.4167 73 1 0.0 0.0 0.6677 74 4 0.948 0.586 0.8025 75 6 0.0 0.0 0.5926 76 4 0.414 0.362 0.8025 77 4 0.638 0.052 0.8025 78 1 0.3333 0.6667 0.3344 79 1 0.6667 0.3333 0.001 80 4 0.7473 0.0287 0.4692 81 4 0.3047 0.3853 0.1358 82 6 0.3333 0.6667 0.2593 83 6 0.6667 0.3333 0.9259 84 4 0.9713 0.7187 0.4692 85 4 0.6147 0.9193 0.1358 86 4 0.2813 0.2527 0.4692 87 4 0.0807 0.6953 0.1358 88 1 0.0 0.0 0.1677 89 4 0.948 0.362 0.3025 90 6 0.0 0.0 0.0926 91 4 0.414 0.052 0.3025 92 4 0.638 0.586 0.3025 93 1 0.3333 0.6667 0.8344 94 1 0.6667 0.3333 0.501 95 4 0.7473 0.7187 0.9692 96 4 0.3047 0.9193 0.6358 97 6 0.3333 0.6667 0.7593 98 6 0.6667 0.3333 0.4259 99 4 0.9713 0.2527 0.9692 100 4 0.6147 0.6953 0.6358 101 4 0.2813 0.0287 0.9692 102 4 0.0807 0.3853 0.6358 X-ray density (g/cm cub.) = 7.7 MU (1/cm) = 1006.513 Mass attenuation coefficient (cm**2/g) = 130.643 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na 2.808 7 2.7501 6 2.4776 4 2.4775 4 2.4775 4 2.6595 4 2.6596 4 2.6596 4 2 Ta 2.424 7 2.3961 5 1.9484 4 2.0028 5 2.0028 5 2.01 6 2.01 6 1.9484 4 3 Ta 2.424 6 2.0116 4 2.0117 4 2.0117 4 2.0116 4 2.0117 4 2.0117 4 4 O 3.264 9 3.0 5 2.8839 4 2.8839 4 2.9709 5 2.738 5 2.6987 6 2.8054 4 2.8087 6 2.8055 4 5 O 3.264 10 3.0 4 2.738 4 2.9709 4 2.6887 5 2.6887 5 2.3954 6 2.3953 6 2.7379 4 2.9709 4 3.0 4 6 O 3.264 9 2.699 4 2.3953 5 2.6989 4 2.6989 4 2.3953 5 2.3952 5 2.8087 4 2.8087 4 2.8087 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 0 0 6 7.251 14.501 0.082 122.6 2 739.2 8963.7 2 1 0 -2 8.586 17.172 0.097 86.79 6 479.8 8018.8 3 1 0 4 9.563 19.126 0.108 69.54 6 209.0 1218.6 4 1 0 -8 12.767 25.535 0.143 38.09 6 219.7 738.0 5 1 1 0 14.366 28.731 0.161 29.66 6 93.9 105.0 6 0 0 12 14.621 29.241 0.164 28.57 2 1385.7 7339.2 7 1 0 10 14.744 29.487 0.165 28.06 6 369.9 1541.4 8 1 1 3 14.833 29.667 0.166 27.7 12 808.0 14517.0 9 1 1 6 16.163 32.325 0.181 23.03 12 781.6 11293.2 10 2 0 2 16.832 33.664 0.188 21.09 6 12.9 1.4 11 2 0 -4 17.373 34.746 0.194 19.69 6 379.0 1135.0 12 1 1 9 18.185 36.37 0.203 17.81 12 539.1 4156.0 13 1 0 -14 19.116 38.232 0.213 15.96 6 237.9 362.5 14 2 0 8 19.406 38.812 0.216 15.44 6 362.8 815.4 15 1 1 12 20.729 41.457 0.23 13.33 12 19.0 3.9 16 2 0 -10 20.819 41.639 0.231 13.2 6 166.0 146.0 17 1 0 16 21.455 42.911 0.237 12.34 6 74.6 27.6 18 0 0 18 22.249 44.498 0.246 11.37 2 687.9 720.0 19 2 1 1 22.307 44.615 0.246 11.3 12 288.0 752.4 20 2 1 -2 22.416 44.831 0.248 11.18 12 220.2 435.1 21 2 1 4 22.844 45.688 0.252 10.71 12 132.4 150.6 22 2 1 -5 23.161 46.322 0.255 10.38 12 298.4 742.2 23 1 1 15 23.665 47.33 0.261 9.89 12 600.0 2857.8 24 2 1 7 23.991 47.982 0.264 9.59 12 155.1 185.2 25 2 0 14 24.259 48.517 0.267 9.35 6 57.0 12.2 26 2 1 -8 24.499 48.997 0.269 9.14 12 197.4 285.9 27 3 0 0 25.451 50.902 0.279 8.38 6 1059.2 3774.1 28 2 1 10 25.687 51.374 0.281 8.21 12 249.2 409.2 29 2 0 -16 26.231 52.461 0.287 7.83 6 344.2 372.1 30 2 1 -11 26.362 52.724 0.288 7.74 12 147.7 135.5 31 1 0 -20 26.386 52.772 0.288 7.72 6 126.9 49.9 32 3 0 -6 26.608 53.217 0.291 7.57 6 338.5 348.4 33 3 0 6 26.608 53.217 0.291 7.57 6 365.5 406.2 34 1 1 18 26.916 53.831 0.294 7.38 12 653.1 2526.2 35 2 1 13 27.862 55.724 0.303 6.82 12 230.4 290.7 36 2 1 -14 28.683 57.365 0.312 6.39 12 196.9 198.8 37 1 0 22 28.975 57.951 0.314 6.24 6 264.2 174.9 38 2 2 0 29.75 59.5 0.322 5.88 6 0.2 0.0 39 3 0 -12 29.893 59.787 0.324 5.82 6 816.3 1556.4 40 3 0 12 29.893 59.787 0.324 5.82 6 797.8 1486.7 41 2 2 3 30.014 60.028 0.325 5.77 12 470.8 1026.2 42 0 0 24 30.321 60.641 0.328 5.64 2 897.9 608.1 43 1 1 21 30.441 60.881 0.329 5.59 12 528.0 1250.5 44 2 1 16 30.455 60.91 0.329 5.58 12 152.1 103.6 45 2 0 20 30.596 61.192 0.33 5.53 6 353.1 276.5 46 2 2 6 30.798 61.597 0.332 5.45 12 461.0 929.1 47 3 1 -1 31.125 62.25 0.336 5.32 12 240.4 246.7 48 3 1 2 31.211 62.422 0.336 5.29 12 352.6 527.8 49 2 1 -17 31.404 62.808 0.338 5.22 12 186.3 145.4 50 3 1 -4 31.553 63.106 0.34 5.16 12 18.9 1.5 51 3 1 5 31.808 63.617 0.342 5.07 12 188.4 144.5 52 2 2 9 32.08 64.16 0.345 4.98 12 398.9 636.0 53 3 1 -7 32.484 64.967 0.349 4.85 12 169.5 111.8 54 3 1 8 32.902 65.804 0.353 4.71 12 30.9 3.6 55 2 0 -22 32.975 65.95 0.353 4.69 6 65.7 8.1 56 2 1 19 33.421 66.842 0.358 4.56 12 205.2 154.1 57 2 2 12 33.83 67.66 0.361 4.45 12 30.2 3.3 58 3 1 -10 33.895 67.79 0.362 4.43 12 282.7 284.0 59 1 1 24 34.23 68.46 0.365 4.34 12 41.0 5.9 60 1 0 -26 34.427 68.854 0.367 4.29 6 155.5 41.6 61 3 1 11 34.468 68.936 0.367 4.28 12 150.2 77.4 62 2 1 -20 34.488 68.976 0.368 4.27 12 163.4 91.5 63 3 0 -18 34.942 69.884 0.372 4.16 6 315.7 166.4 64 3 0 18 34.942 69.884 0.372 4.16 6 308.8 159.2 65 4 0 -2 35.066 70.133 0.373 4.13 6 341.1 192.8 66 4 0 4 35.389 70.779 0.376 4.05 6 50.2 4.1 67 3 1 -13 35.761 71.522 0.379 3.97 12 153.9 75.5 68 2 2 15 36.018 72.036 0.382 3.92 12 375.3 442.8 69 3 1 14 36.48 72.96 0.386 3.82 12 215.2 142.0 70 4 0 -8 36.668 73.337 0.388 3.78 6 16.5 0.4 71 2 1 22 36.738 73.476 0.388 3.77 12 186.2 104.9 72 1 0 28 37.312 74.623 0.393 3.66 6 92.9 12.7 73 4 0 10 37.617 75.233 0.396 3.61 6 245.4 87.2 74 2 1 -23 37.921 75.842 0.399 3.56 12 179.8 92.4 75 3 1 -16 38.058 76.116 0.4 3.53 12 34.4 3.3 76 2 0 26 38.127 76.254 0.401 3.52 6 6.7 0.1 77 1 1 27 38.3 76.599 0.402 3.5 12 311.6 272.4 78 2 2 18 38.622 77.243 0.405 3.45 12 384.7 409.3 79 3 2 1 38.664 77.328 0.406 3.44 12 85.4 20.1 80 3 2 -2 38.742 77.483 0.406 3.43 12 54.6 8.2 81 3 1 17 38.917 77.834 0.408 3.4 12 177.9 86.4 82 3 2 4 39.053 78.106 0.409 3.38 12 258.7 181.7 83 0 0 30 39.128 78.255 0.41 3.37 2 220.5 21.9 84 3 2 -5 39.286 78.572 0.411 3.35 12 129.9 45.4 85 3 2 7 39.905 79.811 0.416 3.27 12 45.7 5.5 86 4 0 -14 40.108 80.216 0.418 3.24 6 159.1 33.0 87 3 2 -8 40.291 80.583 0.42 3.22 12 245.9 156.3 88 2 1 25 40.407 80.814 0.421 3.21 12 92.0 21.8 89 3 1 -19 40.773 81.545 0.424 3.16 12 170.3 73.6 90 2 0 -28 40.917 81.833 0.425 3.15 6 164.9 34.3 91 4 1 0 41.029 82.057 0.426 3.14 12 42.8 4.6 92 3 2 10 41.214 82.428 0.428 3.12 12 16.6 0.7 93 4 1 -3 41.259 82.518 0.428 3.11 12 252.4 159.1 94 4 1 3 41.259 82.518 0.428 3.11 12 280.4 196.4 95 3 0 -24 41.527 83.055 0.43 3.08 6 530.3 348.0 96 3 0 24 41.527 83.055 0.43 3.08 6 545.9 368.8 97 2 2 21 41.633 83.265 0.431 3.07 12 318.0 249.5 98 4 0 16 41.645 83.291 0.431 3.07 6 62.7 4.8 99 2 1 -26 41.712 83.425 0.432 3.07 12 78.9 15.3 100 3 2 -11 41.751 83.501 0.432 3.06 12 51.3 6.5 101 3 1 20 41.77 83.539 0.432 3.06 12 1.9 0.0 102 4 1 -6 41.948 83.896 0.434 3.04 12 284.5 197.8 103 4 1 6 41.948 83.896 0.434 3.04 12 301.2 221.6 104 1 1 30 42.693 85.386 0.44 2.98 12 336.1 270.0 105 3 2 13 42.973 85.945 0.442 2.96 12 106.4 26.9 106 4 1 -9 43.093 86.187 0.443 2.95 12 240.4 136.7 107 4 1 9 43.093 86.187 0.443 2.95 12 245.7 142.9 108 1 0 -32 43.487 86.974 0.447 2.92 6 105.4 13.0 109 3 2 -14 43.658 87.317 0.448 2.91 12 27.0 1.7 110 3 1 -22 43.906 87.812 0.45 2.89 12 216.1 108.4 111 2 1 28 44.458 88.915 0.455 2.86 12 80.9 15.0 112 4 1 -12 44.692 89.384 0.457 2.84 12 17.3 0.7 113 4 1 12 44.692 89.384 0.457 2.84 12 29.3 2.0 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 0 6 7.251 14.501 6.10317 8963.7 61.7 62.4 5.6 2 1 0 2 8.586 17.172 5.15942 8018.8 55.2 55.7 5.6 3 1 0 4 9.563 19.126 4.63663 1218.6 8.4 8.5 5.6 4 1 0 8 12.767 25.535 3.48555 738.0 5.1 5.1 5.6 5 0 0 12 14.621 29.241 3.05158 7339.2 50.6 50.6 5.6 6 1 0 10 14.744 29.487 3.02673 1541.4 10.6 10.6 5.6 7 1 1 3 14.833 29.667 3.0088 14517.0 100.0 100.0 5.6 8 1 1 6 16.163 32.325 2.76716 11293.2 77.8 77.6 5.6 9 2 0 4 17.373 34.746 2.57971 1135.0 7.8 7.8 5.7 10 1 1 9 18.185 36.37 2.46816 4156.0 28.6 28.5 5.7 11 1 0 14 19.116 38.232 2.35214 362.5 2.5 2.5 5.7 12 2 0 8 19.406 38.812 2.31832 815.4 5.6 5.6 5.7 13 2 0 10 20.819 41.639 2.16723 146.0 1.0 1.0 5.7 14 0 0 18 22.249 44.498 2.03439 720.0 5.0 4.9 5.7 15 2 1 1 22.307 44.615 2.02931 752.4 5.2 5.1 5.7 16 2 1 2 22.416 44.831 2.02003 435.1 3.0 3.0 5.7 17 2 1 4 22.844 45.688 1.98413 150.6 1.0 1.0 5.7 18 2 1 5 23.161 46.322 1.95842 742.2 5.1 5.0 5.7 19 1 1 15 23.665 47.33 1.91903 2857.8 19.7 19.3 5.7 20 2 1 7 23.991 47.982 1.89448 185.2 1.3 1.3 5.7 21 2 1 8 24.499 48.997 1.85756 285.9 2.0 1.9 5.7 22 3 0 0 25.451 50.902 1.79244 3774.1 26.0 25.4 5.8 23 2 1 10 25.687 51.374 1.77707 409.2 2.8 2.8 5.8 24 2 0 16 26.231 52.461 1.74278 372.1 2.6 2.5 5.8 25 2 1 11 26.362 52.724 1.73469 185.5 1.3 1.2 5.8 26 3 0 6 26.608 53.217 1.71981 754.5 5.2 5.1 5.8 27 1 1 18 26.916 53.831 1.7016 2526.2 17.4 17.0 5.8 28 2 1 13 27.862 55.724 1.6482 290.7 2.0 1.9 5.8 29 2 1 14 28.683 57.365 1.60489 198.8 1.4 1.3 5.8 30 1 0 22 28.975 57.951 1.59007 174.9 1.2 1.2 5.8 31 3 0 12 29.893 59.787 1.54554 3043.1 21.0 20.3 5.8 32 2 2 3 30.014 60.028 1.5399 1026.2 7.1 6.8 5.8 33 0 0 24 30.321 60.641 1.52579 608.1 4.2 4.0 5.8 34 1 1 21 30.441 60.881 1.52036 1354.1 9.3 9.0 5.8 35 2 0 20 30.596 61.192 1.51336 276.5 1.9 1.8 5.8 36 2 2 6 30.798 61.597 1.5044 929.1 6.4 6.2 5.8 37 3 1 1 31.125 62.25 1.49017 246.7 1.7 1.6 5.8 38 3 1 2 31.211 62.422 1.48648 527.8 3.6 3.5 5.8 39 2 1 17 31.404 62.808 1.47828 145.4 1.0 1.0 5.9 40 2 2 9 32.08 64.16 1.45033 636.0 4.4 4.2 5.9 41 2 1 19 33.421 66.842 1.3985 154.1 1.1 1.0 5.9 42 3 1 10 33.895 67.79 1.38124 284.0 2.0 1.9 5.9 43 2 1 20 34.488 68.976 1.36035 168.9 1.2 1.1 5.9 44 3 0 18 34.942 69.884 1.3449 325.6 2.2 2.1 5.9 45 4 0 2 35.066 70.133 1.34072 192.8 1.3 1.3 5.9 46 2 2 15 36.018 72.036 1.30992 442.8 3.0 2.9 5.9 47 1 1 27 38.3 76.599 1.24284 272.4 1.9 1.8 6.0 48 2 2 18 38.622 77.243 1.23408 409.3 2.8 2.6 6.0 49 3 2 4 39.053 78.106 1.22259 181.7 1.3 1.2 6.0 50 3 2 8 40.291 80.583 1.19114 156.3 1.1 1.0 6.1 51 4 1 3 41.259 82.518 1.16804 355.5 2.4 2.3 6.1 52 3 0 24 41.527 83.055 1.16185 716.8 4.9 4.6 6.1 53 2 2 21 41.633 83.265 1.15945 254.4 1.8 1.6 6.1 54 4 1 6 41.948 83.896 1.15232 419.4 2.9 2.7 6.1 55 1 1 30 42.693 85.386 1.13599 270.0 1.9 1.7 6.1 56 4 1 9 43.093 86.187 1.12748 279.5 1.9 1.8 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) |