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 *** *********************** KARENWEBBERITE 1, t-olivine Na(0.817)(Fe,Mn)PO(4) Orthorhombic P bnm Z = 4 Pbnm 15 .5 .13 Ref.Str.: Vignola P., Hatert F., Fransolet A.M., Mendenbach O., Diella V., Ando S. (2013) * Amer. Mineral., 98, 767-772 R: from the Malpensata pegmatite, Lecco Province, Italy. See U(ij) in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.882 alpha = 90.0 b = 10.387 beta = 90.0 c = 6.091 gamma = 90.0 Unit cell volume (cub. angs.) = 308.87 Molar volume ( cub.cm/mol.) = 46.51 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 Na = 0.82, Na = 0.0 2 0.9862 0.2827 0.25 0.0 Fe = 0.87, Mn = 0.23 3 0.4334 0.1034 0.25 0.0 P = 1.00 4 0.744 0.111 0.25 0.0 O = 1.00 5 0.166 0.4648 0.25 0.0 O = 1.00 6 0.303 0.1737 0.052 0.0 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 0.9862 0.2827 0.25 3 3 0.4334 0.1034 0.25 4 4 0.744 0.111 0.25 5 5 0.166 0.4648 0.25 6 6 0.303 0.1737 0.052 7 2 0.0138 0.7173 0.75 8 3 0.5666 0.8966 0.75 9 4 0.256 0.889 0.75 10 5 0.834 0.5352 0.75 11 6 0.697 0.8263 0.948 12 1 0.0 0.0 0.5 13 6 0.697 0.8263 0.552 14 6 0.303 0.1737 0.448 15 1 0.5 0.5 0.0 16 2 0.5138 0.7827 0.25 17 3 0.0666 0.6034 0.25 18 4 0.756 0.611 0.25 19 5 0.334 0.9648 0.25 20 6 0.197 0.6737 0.052 21 2 0.4862 0.2173 0.75 22 3 0.9334 0.3966 0.75 23 4 0.244 0.389 0.75 24 5 0.666 0.0352 0.75 25 6 0.803 0.3263 0.948 26 1 0.5 0.5 0.5 27 6 0.803 0.3263 0.552 28 6 0.197 0.6737 0.448 X-ray density (g/cm cub.) = 3.76 MU (1/cm) = 174.324 Mass attenuation coefficient (cm**2/g) = 46.343 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na ,Na 2.808 6 2.2826 4 2.3545 6 2.2826 4 2.3545 6 2.2608 5 2.2608 5 2 Fe ,Mn 2.724 6 2.1398 4 2.0852 5 2.2646 6 2.2646 6 2.0949 6 2.0949 6 3 P 2.232 4 1.5184 4 1.5469 6 1.5469 6 1.5192 5 4 O 3.264 10 3.0539 6 2.5522 6 3.0539 6 2.5522 6 3.2562 5 2.5125 5 3.1686 5 3.1686 5 2.9099 6 2.9099 6 5 O 3.264 8 3.2562 4 2.5125 4 2.4871 6 3.1686 4 3.1686 4 2.9315 6 2.9315 6 2.4871 6 6 O 3.264 8 2.5522 4 3.0539 4 2.412 6 2.4871 5 2.9099 4 2.9315 5 2.9786 6 2.9786 6 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 0 2 0 9.917 19.835 0.096 64.51 2 50.9 350.8 2 1 1 0 11.68 23.36 0.113 45.91 4 49.6 473.5 3 0 2 1 13.081 26.163 0.127 36.19 4 37.7 215.3 4 1 0 1 13.58 27.16 0.131 33.43 4 24.1 81.3 5 1 1 1 14.483 28.966 0.14 29.15 8 65.3 1041.3 6 1 2 0 14.564 29.127 0.141 28.81 4 27.1 88.8 7 1 2 1 16.93 33.859 0.163 20.83 8 18.7 61.3 8 0 0 2 17.08 34.159 0.164 20.43 2 119.1 607.7 9 1 3 0 18.464 36.929 0.177 17.23 4 101.7 747.6 10 0 2 2 19.906 39.811 0.19 14.59 4 51.6 162.9 11 0 4 0 20.148 40.297 0.193 14.2 2 29.1 25.3 12 1 3 1 20.432 40.865 0.195 13.76 8 100.0 1154.6 13 1 1 2 20.898 41.797 0.199 13.09 8 81.5 728.1 14 2 0 0 21.496 42.991 0.205 12.29 2 71.8 132.6 15 0 4 1 21.99 43.981 0.209 11.67 4 61.2 183.4 16 2 1 0 22.112 44.224 0.21 11.53 4 51.3 127.2 17 1 2 2 22.745 45.491 0.216 10.82 8 36.7 122.3 18 1 4 0 22.964 45.928 0.218 10.59 4 56.4 141.2 19 2 1 1 23.831 47.663 0.226 9.73 8 40.4 133.4 20 2 2 0 23.884 47.768 0.226 9.69 4 36.3 53.6 21 1 4 1 24.637 49.274 0.233 9.03 8 7.7 4.5 22 2 2 1 25.512 51.023 0.241 8.34 8 30.9 66.7 23 1 3 2 25.59 51.181 0.241 8.28 8 16.6 19.0 24 2 3 0 26.637 53.275 0.251 7.56 4 0.2 0.0 25 0 4 2 26.915 53.83 0.253 7.38 4 2.0 0.1 26 1 5 0 27.9 55.8 0.262 6.8 4 20.8 12.4 27 2 0 2 28.009 56.018 0.263 6.74 4 72.6 149.0 28 2 3 1 28.15 56.3 0.264 6.66 8 3.8 0.8 29 0 2 3 28.23 56.461 0.264 6.62 4 10.8 3.2 30 1 0 3 28.498 56.996 0.267 6.48 4 23.0 14.4 31 2 1 2 28.518 57.036 0.267 6.47 8 9.2 4.6 32 1 1 3 29.002 58.004 0.271 6.23 8 65.3 222.6 33 1 4 2 29.231 58.463 0.273 6.12 8 9.8 4.9 34 1 5 1 29.369 58.738 0.274 6.06 8 53.8 147.2 35 2 2 2 30.013 60.026 0.28 5.77 8 108.8 572.6 36 2 4 0 30.193 60.386 0.281 5.69 4 73.8 130.1 37 1 2 3 30.482 60.963 0.284 5.57 8 35.8 59.9 38 0 6 0 31.11 62.22 0.289 5.33 2 1.2 0.0 39 2 4 1 31.595 63.19 0.293 5.15 8 73.8 235.4 40 2 3 2 32.41 64.82 0.3 4.87 8 5.8 1.4 41 0 6 1 32.489 64.979 0.3 4.84 4 119.5 290.0 42 1 3 3 32.859 65.719 0.303 4.73 8 84.6 283.5 43 1 6 0 33.244 66.488 0.306 4.61 4 4.7 0.4 44 1 5 2 33.536 67.072 0.309 4.53 8 49.7 93.9 45 3 1 0 33.804 67.608 0.311 4.45 4 28.6 15.2 46 0 4 3 34.002 68.004 0.313 4.4 4 87.3 140.6 47 2 5 0 34.429 68.858 0.316 4.29 4 22.2 8.8 48 1 6 1 34.578 69.156 0.317 4.25 8 12.2 5.3 49 3 0 1 34.675 69.351 0.318 4.22 4 23.9 10.1 50 3 1 1 35.128 70.256 0.322 4.11 8 64.9 145.4 51 3 2 0 35.17 70.339 0.322 4.1 4 39.0 26.2 52 2 1 3 35.412 70.825 0.324 4.05 8 22.0 16.5 53 2 4 2 35.619 71.238 0.326 4.0 8 9.2 2.9 54 2 5 1 35.743 71.485 0.327 3.97 8 23.7 18.7 55 0 0 4 35.973 71.945 0.328 3.93 2 160.8 212.9 56 1 4 3 36.049 72.097 0.329 3.91 8 14.6 6.9 57 0 6 2 36.464 72.929 0.332 3.82 4 94.0 141.8 58 3 2 1 36.472 72.943 0.332 3.82 8 30.2 29.2 59 2 2 3 36.751 73.503 0.334 3.77 8 1.3 0.1 60 3 3 0 37.397 74.794 0.339 3.65 4 48.6 36.1 61 0 2 4 37.743 75.487 0.342 3.59 4 21.3 6.8 62 1 1 4 38.411 76.823 0.347 3.48 8 25.2 18.5 63 1 6 2 38.457 76.913 0.348 3.47 8 8.7 2.2 64 3 3 1 38.67 77.34 0.349 3.44 8 69.8 140.4 65 2 3 3 38.944 77.889 0.351 3.4 8 22.0 13.8 66 3 1 2 38.985 77.97 0.352 3.39 8 34.8 34.4 67 1 7 0 39.052 78.104 0.352 3.38 4 87.7 109.1 68 2 6 0 39.303 78.607 0.354 3.35 4 32.7 15.0 69 2 5 2 39.577 79.154 0.356 3.31 8 2.9 0.2 70 1 2 4 39.714 79.428 0.357 3.29 8 1.7 0.1 71 1 5 3 39.992 79.984 0.359 3.26 8 37.5 38.3 72 3 2 2 40.282 80.565 0.361 3.22 8 58.2 91.6 73 1 7 1 40.309 80.618 0.362 3.22 8 24.5 16.2 74 3 4 0 40.441 80.881 0.363 3.2 4 21.5 6.2 75 2 6 1 40.559 81.118 0.363 3.19 8 58.3 90.8 76 3 4 1 41.688 83.376 0.372 3.07 8 47.1 57.0 77 1 3 4 41.862 83.724 0.373 3.05 8 63.3 102.6 78 2 4 3 41.958 83.916 0.374 3.04 8 40.9 42.8 79 3 3 2 42.425 84.849 0.377 3.0 8 46.2 53.7 80 0 6 3 42.766 85.531 0.38 2.97 4 109.2 148.6 81 0 4 4 42.917 85.835 0.381 2.96 4 28.6 10.2 82 0 8 0 43.544 87.087 0.385 2.91 2 16.1 1.6 83 2 0 4 43.814 87.628 0.387 2.9 4 76.0 70.1 84 1 7 2 44.037 88.073 0.389 2.88 8 48.1 55.8 85 2 1 4 44.239 88.478 0.39 2.87 8 24.7 14.6 86 2 6 2 44.283 88.566 0.39 2.87 8 33.5 27.1 87 3 5 0 44.284 88.568 0.39 2.87 4 4.6 0.3 88 1 6 3 44.691 89.382 0.393 2.84 8 17.1 7.0 89 0 8 1 44.78 89.56 0.394 2.84 4 18.9 4.2 90 3 0 3 44.782 89.564 0.394 2.84 4 36.6 15.9 91 1 4 4 44.843 89.685 0.394 2.84 8 15.5 5.7 92 2 7 0 44.864 89.729 0.394 2.84 4 18.6 4.1 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 0 2 0 9.917 19.835 5.1935 350.8 30.4 30.9 5.6 2 1 1 0 11.68 23.36 4.41831 473.5 41.0 41.6 5.6 3 0 2 1 13.081 26.163 3.95196 215.3 18.7 18.9 5.6 4 1 0 1 13.58 27.16 3.80939 81.3 7.0 7.1 5.6 5 1 1 1 14.483 28.966 3.57646 1041.3 90.2 91.2 5.6 6 1 2 0 14.564 29.127 3.55712 88.8 7.7 7.8 5.6 7 1 2 1 16.93 33.859 3.07168 61.3 5.3 5.3 5.7 8 0 0 2 17.08 34.159 3.0455 607.7 52.6 53.0 5.7 9 1 3 0 18.464 36.929 2.82419 747.6 64.7 65.0 5.7 10 0 2 2 19.906 39.811 2.62712 162.9 14.1 14.1 5.7 11 0 4 0 20.148 40.297 2.59675 25.3 2.2 2.2 5.7 12 1 3 1 20.432 40.865 2.56217 1154.6 100.0 100.0 5.7 13 1 1 2 20.898 41.797 2.50752 728.1 63.1 63.0 5.7 14 2 0 0 21.496 42.991 2.441 132.6 11.5 11.5 5.7 15 0 4 1 21.99 43.981 2.38873 183.4 15.9 15.8 5.7 16 2 1 0 22.112 44.224 2.37626 127.2 11.0 11.0 5.7 17 1 2 2 22.745 45.491 2.31343 122.3 10.6 10.5 5.7 18 1 4 0 22.964 45.928 2.29261 141.2 12.2 12.2 5.7 19 2 1 1 23.831 47.663 2.21376 133.4 11.6 11.5 5.7 20 2 2 0 23.884 47.768 2.20915 53.6 4.6 4.6 5.7 21 2 2 1 25.512 51.023 2.07678 66.7 5.8 5.7 5.8 22 1 3 2 25.59 51.181 2.07083 19.0 1.6 1.6 5.8 23 1 5 0 27.9 55.8 1.91154 12.4 1.1 1.1 5.8 24 2 0 2 28.009 56.018 1.9047 149.0 12.9 12.7 5.8 25 1 0 3 28.498 56.996 1.87468 19.0 1.6 1.6 5.8 26 1 1 3 29.002 58.004 1.84487 222.6 19.3 18.9 5.8 27 1 5 1 29.369 58.738 1.82383 147.2 12.8 12.5 5.8 28 2 2 2 30.013 60.026 1.78823 572.6 49.6 48.4 5.8 29 2 4 0 30.193 60.386 1.77856 130.1 11.3 11.0 5.8 30 1 2 3 30.482 60.963 1.76332 59.9 5.2 5.1 5.8 31 2 4 1 31.595 63.19 1.70727 235.4 20.4 19.8 5.9 32 0 6 1 32.489 64.979 1.66522 290.0 25.1 24.3 5.9 33 1 3 3 32.859 65.719 1.64854 283.5 24.6 23.8 5.9 34 1 5 2 33.536 67.072 1.61904 93.9 8.1 7.9 5.9 35 3 1 0 33.804 67.608 1.60772 15.2 1.3 1.3 5.9 36 0 4 3 34.002 68.004 1.59947 140.6 12.2 11.7 5.9 37 3 1 1 35.128 70.256 1.55448 145.4 12.6 12.1 5.9 38 3 2 0 35.17 70.339 1.55288 26.2 2.3 2.2 5.9 39 2 1 3 35.412 70.825 1.54362 16.5 1.4 1.4 5.9 40 2 5 1 35.743 71.485 1.53123 18.7 1.6 1.6 5.9 41 0 0 4 35.973 71.945 1.52275 212.9 18.4 17.7 5.9 42 0 6 2 36.464 72.929 1.50501 171.0 14.8 14.2 6.0 43 3 3 0 37.397 74.794 1.47277 36.1 3.1 3.0 6.0 44 1 1 4 38.411 76.823 1.43965 18.5 1.6 1.5 6.0 45 3 3 1 38.67 77.34 1.43152 140.4 12.2 11.5 6.0 46 2 3 3 38.944 77.889 1.42302 13.8 1.2 1.1 6.0 47 3 1 2 38.985 77.97 1.42177 34.4 3.0 2.8 6.0 48 1 7 0 39.052 78.104 1.41973 109.1 9.5 8.9 6.0 49 2 6 0 39.303 78.607 1.41209 15.0 1.3 1.2 6.0 50 1 5 3 39.992 79.984 1.39176 38.3 3.3 3.1 6.0 51 3 2 2 40.282 80.565 1.38342 107.8 9.3 8.8 6.1 52 2 6 1 40.559 81.118 1.37561 90.8 7.9 7.4 6.1 53 3 4 1 41.688 83.376 1.3449 57.0 4.9 4.6 6.1 54 1 3 4 41.862 83.724 1.34033 102.6 8.9 8.3 6.1 55 2 4 3 41.958 83.916 1.33784 42.8 3.7 3.5 6.1 56 3 3 2 42.425 84.849 1.32587 53.7 4.7 4.3 6.1 57 0 6 3 42.766 85.531 1.31732 148.6 12.9 12.0 6.1 58 2 0 4 43.814 87.628 1.29197 70.1 6.1 5.6 6.2 59 1 7 2 44.037 88.073 1.28678 55.8 4.8 4.5 6.2 60 2 1 4 44.239 88.478 1.28209 14.6 1.3 1.2 6.2 61 2 6 2 44.283 88.566 1.28109 27.3 2.4 2.2 6.2 62 3 0 3 44.782 89.564 1.2698 20.2 1.7 1.6 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) |